data_52146 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52146 _Entry.Title ; NMR assignment of lysostaphin catalytic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-25 _Entry.Accession_date 2023-09-25 _Entry.Last_release_date 2023-09-28 _Entry.Original_release_date 2023-09-28 _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 . _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 Alicja Razew . . . . 52146 2 Cedric Laguri . . . . 52146 3 Alicia Vallet . . . . 52146 4 Catherine Bougault . . . . 52146 5 Magdalena Kaus-Drobek . . . . 52146 6 Izabela Sabala . . . . 52146 7 Jean-Pierre Simorre . . . . 52146 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale' . 52146 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52146 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 52146 '15N chemical shifts' 113 52146 '1H chemical shifts' 113 52146 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 3 . . 2023-10-31 2023-09-25 update BMRB 'update entry citation' 52146 2 . . 2023-10-12 2023-09-25 update author 'update entry authors' 52146 1 . . 2023-09-29 2023-09-25 original author 'original release' 52146 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52145 'LytM catalytic domain' 52146 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52146 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37872144 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Staphylococcus aureus sacculus mediates activities of M23 hydrolases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 6706 _Citation.Page_last 6706 _Citation.Year 2023 _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 Alicja Razew . . . . 52146 1 2 Cedric Laguri . . . . 52146 1 3 Alicia Vallet . . . . 52146 1 4 Catherine Bougault . . . . 52146 1 5 Magdalena Kaus-Drobek . . . . 52146 1 6 Izabela Sabala . . . . 52146 1 7 Jean-Pierre Simorre . . . . 52146 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'peptidoglycan, PG hydrolases' 52146 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52146 _Assembly.ID 1 _Assembly.Name LssCD _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 LssCD 1 $entity_1 . . yes native no no . . . 52146 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52146 _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 ; MGHEHSAQWLNNYKKGYGYG PYPLGINGGMHYGVDFFMNI GTPVKAISSGKIVEAGWSNY GGGNQIGLIENDGVHRQWYM HLSKYNVKVGDYVKAGQIIG WSGSTGASTAPHLHFQRMVN SFSNSTAQDPMPFLKS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_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 -1 MET . 52146 1 2 0 GLY . 52146 1 3 1 HIS . 52146 1 4 2 GLU . 52146 1 5 3 HIS . 52146 1 6 4 SER . 52146 1 7 5 ALA . 52146 1 8 6 GLN . 52146 1 9 7 TRP . 52146 1 10 8 LEU . 52146 1 11 9 ASN . 52146 1 12 10 ASN . 52146 1 13 11 TYR . 52146 1 14 12 LYS . 52146 1 15 13 LYS . 52146 1 16 14 GLY . 52146 1 17 15 TYR . 52146 1 18 16 GLY . 52146 1 19 17 TYR . 52146 1 20 18 GLY . 52146 1 21 19 PRO . 52146 1 22 20 TYR . 52146 1 23 21 PRO . 52146 1 24 22 LEU . 52146 1 25 23 GLY . 52146 1 26 24 ILE . 52146 1 27 25 ASN . 52146 1 28 26 GLY . 52146 1 29 27 GLY . 52146 1 30 28 MET . 52146 1 31 29 HIS . 52146 1 32 30 TYR . 52146 1 33 31 GLY . 52146 1 34 32 VAL . 52146 1 35 33 ASP . 52146 1 36 34 PHE . 52146 1 37 35 PHE . 52146 1 38 36 MET . 52146 1 39 37 ASN . 52146 1 40 38 ILE . 52146 1 41 39 GLY . 52146 1 42 40 THR . 52146 1 43 41 PRO . 52146 1 44 42 VAL . 52146 1 45 43 LYS . 52146 1 46 44 ALA . 52146 1 47 45 ILE . 52146 1 48 46 SER . 52146 1 49 47 SER . 52146 1 50 48 GLY . 52146 1 51 49 LYS . 52146 1 52 50 ILE . 52146 1 53 51 VAL . 52146 1 54 52 GLU . 52146 1 55 53 ALA . 52146 1 56 54 GLY . 52146 1 57 55 TRP . 52146 1 58 56 SER . 52146 1 59 57 ASN . 52146 1 60 58 TYR . 52146 1 61 59 GLY . 52146 1 62 60 GLY . 52146 1 63 61 GLY . 52146 1 64 62 ASN . 52146 1 65 63 GLN . 52146 1 66 64 ILE . 52146 1 67 65 GLY . 52146 1 68 66 LEU . 52146 1 69 67 ILE . 52146 1 70 68 GLU . 52146 1 71 69 ASN . 52146 1 72 70 ASP . 52146 1 73 71 GLY . 52146 1 74 72 VAL . 52146 1 75 73 HIS . 52146 1 76 74 ARG . 52146 1 77 75 GLN . 52146 1 78 76 TRP . 52146 1 79 77 TYR . 52146 1 80 78 MET . 52146 1 81 79 HIS . 52146 1 82 80 LEU . 52146 1 83 81 SER . 52146 1 84 82 LYS . 52146 1 85 83 TYR . 52146 1 86 84 ASN . 52146 1 87 85 VAL . 52146 1 88 86 LYS . 52146 1 89 87 VAL . 52146 1 90 88 GLY . 52146 1 91 89 ASP . 52146 1 92 90 TYR . 52146 1 93 91 VAL . 52146 1 94 92 LYS . 52146 1 95 93 ALA . 52146 1 96 94 GLY . 52146 1 97 95 GLN . 52146 1 98 96 ILE . 52146 1 99 97 ILE . 52146 1 100 98 GLY . 52146 1 101 99 TRP . 52146 1 102 100 SER . 52146 1 103 101 GLY . 52146 1 104 102 SER . 52146 1 105 103 THR . 52146 1 106 104 GLY . 52146 1 107 105 ALA . 52146 1 108 106 SER . 52146 1 109 107 THR . 52146 1 110 108 ALA . 52146 1 111 109 PRO . 52146 1 112 110 HIS . 52146 1 113 111 LEU . 52146 1 114 112 HIS . 52146 1 115 113 PHE . 52146 1 116 114 GLN . 52146 1 117 115 ARG . 52146 1 118 116 MET . 52146 1 119 117 VAL . 52146 1 120 118 ASN . 52146 1 121 119 SER . 52146 1 122 120 PHE . 52146 1 123 121 SER . 52146 1 124 122 ASN . 52146 1 125 123 SER . 52146 1 126 124 THR . 52146 1 127 125 ALA . 52146 1 128 126 GLN . 52146 1 129 127 ASP . 52146 1 130 128 PRO . 52146 1 131 129 MET . 52146 1 132 130 PRO . 52146 1 133 131 PHE . 52146 1 134 132 LEU . 52146 1 135 133 LYS . 52146 1 136 134 SER . 52146 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52146 1 . GLY 2 2 52146 1 . HIS 3 3 52146 1 . GLU 4 4 52146 1 . HIS 5 5 52146 1 . SER 6 6 52146 1 . ALA 7 7 52146 1 . GLN 8 8 52146 1 . TRP 9 9 52146 1 . LEU 10 10 52146 1 . ASN 11 11 52146 1 . ASN 12 12 52146 1 . TYR 13 13 52146 1 . LYS 14 14 52146 1 . LYS 15 15 52146 1 . GLY 16 16 52146 1 . TYR 17 17 52146 1 . GLY 18 18 52146 1 . TYR 19 19 52146 1 . GLY 20 20 52146 1 . PRO 21 21 52146 1 . TYR 22 22 52146 1 . PRO 23 23 52146 1 . LEU 24 24 52146 1 . GLY 25 25 52146 1 . ILE 26 26 52146 1 . ASN 27 27 52146 1 . GLY 28 28 52146 1 . GLY 29 29 52146 1 . MET 30 30 52146 1 . HIS 31 31 52146 1 . TYR 32 32 52146 1 . GLY 33 33 52146 1 . VAL 34 34 52146 1 . ASP 35 35 52146 1 . PHE 36 36 52146 1 . PHE 37 37 52146 1 . MET 38 38 52146 1 . ASN 39 39 52146 1 . ILE 40 40 52146 1 . GLY 41 41 52146 1 . THR 42 42 52146 1 . PRO 43 43 52146 1 . VAL 44 44 52146 1 . LYS 45 45 52146 1 . ALA 46 46 52146 1 . ILE 47 47 52146 1 . SER 48 48 52146 1 . SER 49 49 52146 1 . GLY 50 50 52146 1 . LYS 51 51 52146 1 . ILE 52 52 52146 1 . VAL 53 53 52146 1 . GLU 54 54 52146 1 . ALA 55 55 52146 1 . GLY 56 56 52146 1 . TRP 57 57 52146 1 . SER 58 58 52146 1 . ASN 59 59 52146 1 . TYR 60 60 52146 1 . GLY 61 61 52146 1 . GLY 62 62 52146 1 . GLY 63 63 52146 1 . ASN 64 64 52146 1 . GLN 65 65 52146 1 . ILE 66 66 52146 1 . GLY 67 67 52146 1 . LEU 68 68 52146 1 . ILE 69 69 52146 1 . GLU 70 70 52146 1 . ASN 71 71 52146 1 . ASP 72 72 52146 1 . GLY 73 73 52146 1 . VAL 74 74 52146 1 . HIS 75 75 52146 1 . ARG 76 76 52146 1 . GLN 77 77 52146 1 . TRP 78 78 52146 1 . TYR 79 79 52146 1 . MET 80 80 52146 1 . HIS 81 81 52146 1 . LEU 82 82 52146 1 . SER 83 83 52146 1 . LYS 84 84 52146 1 . TYR 85 85 52146 1 . ASN 86 86 52146 1 . VAL 87 87 52146 1 . LYS 88 88 52146 1 . VAL 89 89 52146 1 . GLY 90 90 52146 1 . ASP 91 91 52146 1 . TYR 92 92 52146 1 . VAL 93 93 52146 1 . LYS 94 94 52146 1 . ALA 95 95 52146 1 . GLY 96 96 52146 1 . GLN 97 97 52146 1 . ILE 98 98 52146 1 . ILE 99 99 52146 1 . GLY 100 100 52146 1 . TRP 101 101 52146 1 . SER 102 102 52146 1 . GLY 103 103 52146 1 . SER 104 104 52146 1 . THR 105 105 52146 1 . GLY 106 106 52146 1 . ALA 107 107 52146 1 . SER 108 108 52146 1 . THR 109 109 52146 1 . ALA 110 110 52146 1 . PRO 111 111 52146 1 . HIS 112 112 52146 1 . LEU 113 113 52146 1 . HIS 114 114 52146 1 . PHE 115 115 52146 1 . GLN 116 116 52146 1 . ARG 117 117 52146 1 . MET 118 118 52146 1 . VAL 119 119 52146 1 . ASN 120 120 52146 1 . SER 121 121 52146 1 . PHE 122 122 52146 1 . SER 123 123 52146 1 . ASN 124 124 52146 1 . SER 125 125 52146 1 . THR 126 126 52146 1 . ALA 127 127 52146 1 . GLN 128 128 52146 1 . ASP 129 129 52146 1 . PRO 130 130 52146 1 . MET 131 131 52146 1 . PRO 132 132 52146 1 . PHE 133 133 52146 1 . LEU 134 134 52146 1 . LYS 135 135 52146 1 . SER 136 136 52146 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 52146 _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 . 1286 organism . 'Staphylococcus simulans' 'Staphylococcus simulans' . . Bacteria . Staphylococcus simulans . . . . . . . . . . . . . 52146 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 52146 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET15b . . . 52146 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52146 _Sample.ID 1 _Sample.Name LssCD _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 LssCD '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 970 . . uM . . . . 52146 1 2 'Tris-HCl buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52146 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 52146 _Sample_condition_list.ID 1 _Sample_condition_list.Name LssCD _Sample_condition_list.Details '20mM Tris-HCl buffer' 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' 0.15 . M 52146 1 pH 7.0 . pH 52146 1 pressure 1 . atm 52146 1 temperature 298 . K 52146 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52146 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52146 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 52146 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD Bruker' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 52146 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52146 1 2 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52146 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52146 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52146 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52146 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52146 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name LssCD_assignment_dataset_ref _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 0.00 na indirect 0.251449530 . . . . . 52146 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52146 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52146 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 52146 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name LssCD_assignment_dataset _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 CBCACONH' . . . 52146 1 3 '3D CBCA(CO)NH' . . . 52146 1 4 '3D HNCO' . . . 52146 1 5 '3D HN(CA)CO' . . . 52146 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 . . 52146 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 GLY H H 1 8.557025008 0 . . . . . . . 0 GLY H . 52146 1 2 . 1 . 1 2 2 GLY C C 13 172.9002646 0 . . . . . . . 0 GLY C . 52146 1 3 . 1 . 1 2 2 GLY CA C 13 46.11655292 0 . . . . . . . 0 GLY CA . 52146 1 4 . 1 . 1 2 2 GLY N N 15 112.0986278 0 . . . . . . . 0 GLY N . 52146 1 5 . 1 . 1 3 3 HIS H H 1 7.781779055 0 . . . . . . . 1 HIS H . 52146 1 6 . 1 . 1 3 3 HIS C C 13 171.9625205 0 . . . . . . . 1 HIS C . 52146 1 7 . 1 . 1 3 3 HIS CA C 13 53.22873153 0 . . . . . . . 1 HIS CA . 52146 1 8 . 1 . 1 3 3 HIS CB C 13 33.53346769 0 . . . . . . . 1 HIS CB . 52146 1 9 . 1 . 1 3 3 HIS N N 15 121.9893196 0 . . . . . . . 1 HIS N . 52146 1 10 . 1 . 1 4 4 GLU H H 1 7.898272827 0 . . . . . . . 2 GLU H . 52146 1 11 . 1 . 1 4 4 GLU C C 13 175.2446247 0 . . . . . . . 2 GLU C . 52146 1 12 . 1 . 1 4 4 GLU CA C 13 54.32291285 0 . . . . . . . 2 GLU CA . 52146 1 13 . 1 . 1 4 4 GLU CB C 13 28.06256107 0 . . . . . . . 2 GLU CB . 52146 1 14 . 1 . 1 4 4 GLU N N 15 124.9372974 0 . . . . . . . 2 GLU N . 52146 1 15 . 1 . 1 5 5 HIS H H 1 8.66828462 0 . . . . . . . 3 HIS H . 52146 1 16 . 1 . 1 5 5 HIS C C 13 173.9942993 0 . . . . . . . 3 HIS C . 52146 1 17 . 1 . 1 5 5 HIS CA C 13 53.22873153 0 . . . . . . . 3 HIS CA . 52146 1 18 . 1 . 1 5 5 HIS CB C 13 33.53346769 0 . . . . . . . 3 HIS CB . 52146 1 19 . 1 . 1 5 5 HIS N N 15 122.151178 0 . . . . . . . 3 HIS N . 52146 1 20 . 1 . 1 6 6 SER H H 1 9.291691451 0 . . . . . . . 4 SER H . 52146 1 21 . 1 . 1 6 6 SER C C 13 172.5876832 0 . . . . . . . 4 SER C . 52146 1 22 . 1 . 1 6 6 SER CA C 13 57.05836616 0 . . . . . . . 4 SER CA . 52146 1 23 . 1 . 1 6 6 SER CB C 13 63.07636345 0 . . . . . . . 4 SER CB . 52146 1 24 . 1 . 1 6 6 SER N N 15 120.134128 0 . . . . . . . 4 SER N . 52146 1 25 . 1 . 1 7 7 ALA H H 1 8.846242998 0 . . . . . . . 5 ALA H . 52146 1 26 . 1 . 1 7 7 ALA C C 13 177.9015662 0 . . . . . . . 5 ALA C . 52146 1 27 . 1 . 1 7 7 ALA CA C 13 50.49327822 0 . . . . . . . 5 ALA CA . 52146 1 28 . 1 . 1 7 7 ALA CB C 13 20.95038246 0 . . . . . . . 5 ALA CB . 52146 1 29 . 1 . 1 7 7 ALA N N 15 125.6102815 0 . . . . . . . 5 ALA N . 52146 1 30 . 1 . 1 10 10 LEU H H 1 8.39055766 0 . . . . . . . 8 LEU H . 52146 1 31 . 1 . 1 10 10 LEU C C 13 177.8973374 0 . . . . . . . 8 LEU C . 52146 1 32 . 1 . 1 10 10 LEU CA C 13 56.47773948 0 . . . . . . . 8 LEU CA . 52146 1 33 . 1 . 1 10 10 LEU CB C 13 40.66107522 0 . . . . . . . 8 LEU CB . 52146 1 34 . 1 . 1 10 10 LEU N N 15 119.913526 0 . . . . . . . 8 LEU N . 52146 1 35 . 1 . 1 11 11 ASN H H 1 7.655869183 0 . . . . . . . 9 ASN H . 52146 1 36 . 1 . 1 11 11 ASN C C 13 175.5572061 0 . . . . . . . 9 ASN C . 52146 1 37 . 1 . 1 11 11 ASN CA C 13 54.32291285 0 . . . . . . . 9 ASN CA . 52146 1 38 . 1 . 1 11 11 ASN CB C 13 37.36310232 0 . . . . . . . 9 ASN CB . 52146 1 39 . 1 . 1 11 11 ASN N N 15 115.2069184 0 . . . . . . . 9 ASN N . 52146 1 40 . 1 . 1 12 12 ASN H H 1 7.126035012 0 . . . . . . . 10 ASN H . 52146 1 41 . 1 . 1 12 12 ASN C C 13 173.5254273 0 . . . . . . . 10 ASN C . 52146 1 42 . 1 . 1 12 12 ASN CA C 13 53.22873153 0 . . . . . . . 10 ASN CA . 52146 1 43 . 1 . 1 12 12 ASN N N 15 114.5578002 0 . . . . . . . 10 ASN N . 52146 1 44 . 1 . 1 13 13 TYR H H 1 7.500020708 0 . . . . . . . 11 TYR H . 52146 1 45 . 1 . 1 13 13 TYR C C 13 174.3068807 0 . . . . . . . 11 TYR C . 52146 1 46 . 1 . 1 13 13 TYR CA C 13 57.60545682 0 . . . . . . . 11 TYR CA . 52146 1 47 . 1 . 1 13 13 TYR CB C 13 39.55146497 0 . . . . . . . 11 TYR CB . 52146 1 48 . 1 . 1 13 13 TYR N N 15 119.4504089 0 . . . . . . . 11 TYR N . 52146 1 49 . 1 . 1 14 14 LYS H H 1 9.057515199 0 . . . . . . . 12 LYS H . 52146 1 50 . 1 . 1 14 14 LYS C C 13 175.5572061 0 . . . . . . . 12 LYS C . 52146 1 51 . 1 . 1 14 14 LYS CA C 13 55.96418484 0 . . . . . . . 12 LYS CA . 52146 1 52 . 1 . 1 14 14 LYS CB C 13 32.98637703 0 . . . . . . . 12 LYS CB . 52146 1 53 . 1 . 1 14 14 LYS N N 15 123.5809874 0 . . . . . . . 12 LYS N . 52146 1 54 . 1 . 1 15 15 LYS H H 1 8.616375835 0 . . . . . . . 13 LYS H . 52146 1 55 . 1 . 1 15 15 LYS C C 13 177.5889849 0 . . . . . . . 13 LYS C . 52146 1 56 . 1 . 1 15 15 LYS N N 15 126.0387086 0 . . . . . . . 13 LYS N . 52146 1 57 . 1 . 1 16 16 GLY H H 1 8.07382649 0 . . . . . . . 14 GLY H . 52146 1 58 . 1 . 1 16 16 GLY C C 13 173.3691366 0 . . . . . . . 14 GLY C . 52146 1 59 . 1 . 1 16 16 GLY CA C 13 43.38109961 0 . . . . . . . 14 GLY CA . 52146 1 60 . 1 . 1 16 16 GLY N N 15 114.0162442 0 . . . . . . . 14 GLY N . 52146 1 61 . 1 . 1 17 17 TYR H H 1 8.477396099 0 . . . . . . . 15 TYR H . 52146 1 62 . 1 . 1 17 17 TYR C C 13 176.4949501 0 . . . . . . . 15 TYR C . 52146 1 63 . 1 . 1 17 17 TYR CA C 13 58.69963815 0 . . . . . . . 15 TYR CA . 52146 1 64 . 1 . 1 17 17 TYR CB C 13 37.36310232 0 . . . . . . . 15 TYR CB . 52146 1 65 . 1 . 1 17 17 TYR N N 15 124.8227566 0 . . . . . . . 15 TYR N . 52146 1 66 . 1 . 1 18 18 GLY H H 1 8.477439919 0 . . . . . . . 16 GLY H . 52146 1 67 . 1 . 1 18 18 GLY C C 13 174.7757527 0 . . . . . . . 16 GLY C . 52146 1 68 . 1 . 1 18 18 GLY CA C 13 42.83400895 0 . . . . . . . 16 GLY CA . 52146 1 69 . 1 . 1 18 18 GLY N N 15 108.6625624 0 . . . . . . . 16 GLY N . 52146 1 70 . 1 . 1 19 19 TYR H H 1 9.288438532 0 . . . . . . . 17 TYR H . 52146 1 71 . 1 . 1 19 19 TYR C C 13 175.5572061 0 . . . . . . . 17 TYR C . 52146 1 72 . 1 . 1 19 19 TYR CA C 13 58.69963815 0 . . . . . . . 17 TYR CA . 52146 1 73 . 1 . 1 19 19 TYR CB C 13 39.55146497 0 . . . . . . . 17 TYR CB . 52146 1 74 . 1 . 1 19 19 TYR N N 15 126.65055 0 . . . . . . . 17 TYR N . 52146 1 75 . 1 . 1 20 20 GLY H H 1 8.541051347 0 . . . . . . . 18 GLY H . 52146 1 76 . 1 . 1 20 20 GLY C C 13 170.7121951 0 . . . . . . . 18 GLY C . 52146 1 77 . 1 . 1 20 20 GLY CA C 13 43.38109961 0 . . . . . . . 18 GLY CA . 52146 1 78 . 1 . 1 20 20 GLY N N 15 117.8510876 0 . . . . . . . 18 GLY N . 52146 1 79 . 1 . 1 30 30 MET H H 1 8.396152134 0 . . . . . . . 28 MET H . 52146 1 80 . 1 . 1 30 30 MET C C 13 174.4631714 0 . . . . . . . 28 MET C . 52146 1 81 . 1 . 1 30 30 MET CA C 13 45.02237159 0 . . . . . . . 28 MET CA . 52146 1 82 . 1 . 1 30 30 MET CB C 13 37.91019299 0 . . . . . . . 28 MET CB . 52146 1 83 . 1 . 1 30 30 MET N N 15 109.4638137 0 . . . . . . . 28 MET N . 52146 1 84 . 1 . 1 31 31 HIS H H 1 7.498602304 0 . . . . . . . 29 HIS H . 52146 1 85 . 1 . 1 31 31 HIS C C 13 175.8697874 0 . . . . . . . 29 HIS C . 52146 1 86 . 1 . 1 31 31 HIS CA C 13 60.30258693 0 . . . . . . . 29 HIS CA . 52146 1 87 . 1 . 1 31 31 HIS N N 15 119.9424692 0 . . . . . . . 29 HIS N . 52146 1 88 . 1 . 1 32 32 TYR H H 1 8.709937181 0 . . . . . . . 30 TYR H . 52146 1 89 . 1 . 1 32 32 TYR C C 13 175.4009154 0 . . . . . . . 30 TYR C . 52146 1 90 . 1 . 1 32 32 TYR CA C 13 53.77582219 0 . . . . . . . 30 TYR CA . 52146 1 91 . 1 . 1 32 32 TYR N N 15 120.5143298 0 . . . . . . . 30 TYR N . 52146 1 92 . 1 . 1 33 33 GLY H H 1 8.349457934 0 . . . . . . . 31 GLY H . 52146 1 93 . 1 . 1 33 33 GLY C C 13 174.7757527 0 . . . . . . . 31 GLY C . 52146 1 94 . 1 . 1 33 33 GLY CA C 13 45.02237159 0 . . . . . . . 31 GLY CA . 52146 1 95 . 1 . 1 33 33 GLY N N 15 106.9101799 0 . . . . . . . 31 GLY N . 52146 1 96 . 1 . 1 34 34 VAL H H 1 8.548326192 0 . . . . . . . 32 VAL H . 52146 1 97 . 1 . 1 34 34 VAL C C 13 172.1188112 0 . . . . . . . 32 VAL C . 52146 1 98 . 1 . 1 34 34 VAL CA C 13 58.69963815 0 . . . . . . . 32 VAL CA . 52146 1 99 . 1 . 1 34 34 VAL N N 15 115.6774529 0 . . . . . . . 32 VAL N . 52146 1 100 . 1 . 1 35 35 ASP H H 1 7.694920918 0 . . . . . . . 33 ASP H . 52146 1 101 . 1 . 1 35 35 ASP C C 13 175.4009154 0 . . . . . . . 33 ASP C . 52146 1 102 . 1 . 1 35 35 ASP CA C 13 51.58745954 0 . . . . . . . 33 ASP CA . 52146 1 103 . 1 . 1 35 35 ASP CB C 13 42.28691828 0 . . . . . . . 33 ASP CB . 52146 1 104 . 1 . 1 35 35 ASP N N 15 125.1291274 0 . . . . . . . 33 ASP N . 52146 1 105 . 1 . 1 36 36 PHE H H 1 9.130542997 0 . . . . . . . 34 PHE H . 52146 1 106 . 1 . 1 36 36 PHE C C 13 175.7134968 0 . . . . . . . 34 PHE C . 52146 1 107 . 1 . 1 36 36 PHE CA C 13 56.00932152 0 . . . . . . . 34 PHE CA . 52146 1 108 . 1 . 1 36 36 PHE CB C 13 37.39762384 0 . . . . . . . 34 PHE CB . 52146 1 109 . 1 . 1 36 36 PHE N N 15 118.8326802 0 . . . . . . . 34 PHE N . 52146 1 110 . 1 . 1 37 37 PHE H H 1 9.325106066 0 . . . . . . . 35 PHE H . 52146 1 111 . 1 . 1 37 37 PHE CA C 13 59.79381947 0 . . . . . . . 35 PHE CA . 52146 1 112 . 1 . 1 37 37 PHE CB C 13 38.45728365 0 . . . . . . . 35 PHE CB . 52146 1 113 . 1 . 1 37 37 PHE N N 15 124.9217895 0 . . . . . . . 35 PHE N . 52146 1 114 . 1 . 1 38 38 MET H H 1 7.606089622 0 . . . . . . . 36 MET H . 52146 1 115 . 1 . 1 38 38 MET C C 13 174.619462 0 . . . . . . . 36 MET C . 52146 1 116 . 1 . 1 38 38 MET CA C 13 54.87000351 0 . . . . . . . 36 MET CA . 52146 1 117 . 1 . 1 38 38 MET CB C 13 33.53346769 0 . . . . . . . 36 MET CB . 52146 1 118 . 1 . 1 38 38 MET N N 15 118.2137283 0 . . . . . . . 36 MET N . 52146 1 119 . 1 . 1 39 39 ASN H H 1 8.91335949 0 . . . . . . . 37 ASN H . 52146 1 120 . 1 . 1 39 39 ASN C C 13 175.8697874 0 . . . . . . . 37 ASN C . 52146 1 121 . 1 . 1 39 39 ASN CA C 13 52.1345502 0 . . . . . . . 37 ASN CA . 52146 1 122 . 1 . 1 39 39 ASN CB C 13 37.91019299 0 . . . . . . . 37 ASN CB . 52146 1 123 . 1 . 1 39 39 ASN N N 15 120.4154736 0 . . . . . . . 37 ASN N . 52146 1 124 . 1 . 1 40 40 ILE H H 1 8.73940023 0 . . . . . . . 38 ILE H . 52146 1 125 . 1 . 1 40 40 ILE C C 13 177.5889849 0 . . . . . . . 38 ILE C . 52146 1 126 . 1 . 1 40 40 ILE CA C 13 63.07636345 0 . . . . . . . 38 ILE CA . 52146 1 127 . 1 . 1 40 40 ILE N N 15 121.8453581 0 . . . . . . . 38 ILE N . 52146 1 128 . 1 . 1 41 41 GLY H H 1 8.730557921 0 . . . . . . . 39 GLY H . 52146 1 129 . 1 . 1 41 41 GLY C C 13 174.15059 0 . . . . . . . 39 GLY C . 52146 1 130 . 1 . 1 41 41 GLY CA C 13 44.47528093 0 . . . . . . . 39 GLY CA . 52146 1 131 . 1 . 1 41 41 GLY N N 15 114.189328 0 . . . . . . . 39 GLY N . 52146 1 132 . 1 . 1 42 42 THR H H 1 8.505824168 0 . . . . . . . 40 THR H . 52146 1 133 . 1 . 1 42 42 THR C C 13 173.0565553 0 . . . . . . . 40 THR C . 52146 1 134 . 1 . 1 42 42 THR CA C 13 62.52927278 0 . . . . . . . 40 THR CA . 52146 1 135 . 1 . 1 42 42 THR CB C 13 69.09436073 0 . . . . . . . 40 THR CB . 52146 1 136 . 1 . 1 42 42 THR N N 15 123.8464971 0 . . . . . . . 40 THR N . 52146 1 137 . 1 . 1 44 44 VAL H H 1 8.465050342 0 . . . . . . . 42 VAL H . 52146 1 138 . 1 . 1 44 44 VAL C C 13 175.7134968 0 . . . . . . . 42 VAL C . 52146 1 139 . 1 . 1 44 44 VAL CA C 13 58.15254749 0 . . . . . . . 42 VAL CA . 52146 1 140 . 1 . 1 44 44 VAL CB C 13 26.96837974 0 . . . . . . . 42 VAL CB . 52146 1 141 . 1 . 1 44 44 VAL N N 15 121.4785694 0 . . . . . . . 42 VAL N . 52146 1 142 . 1 . 1 45 45 LYS H H 1 7.985631842 0 . . . . . . . 43 LYS H . 52146 1 143 . 1 . 1 45 45 LYS C C 13 174.461602 0 . . . . . . . 43 LYS C . 52146 1 144 . 1 . 1 45 45 LYS N N 15 121.7914268 0 . . . . . . . 43 LYS N . 52146 1 145 . 1 . 1 46 46 ALA H H 1 8.356423524 0 . . . . . . . 44 ALA H . 52146 1 146 . 1 . 1 46 46 ALA C C 13 179.1518916 0 . . . . . . . 44 ALA C . 52146 1 147 . 1 . 1 46 46 ALA CA C 13 51.58745954 0 . . . . . . . 44 ALA CA . 52146 1 148 . 1 . 1 46 46 ALA CB C 13 16.57365716 0 . . . . . . . 44 ALA CB . 52146 1 149 . 1 . 1 46 46 ALA N N 15 120.9235145 0 . . . . . . . 44 ALA N . 52146 1 150 . 1 . 1 47 47 ILE H H 1 8.85680219 0 . . . . . . . 45 ILE H . 52146 1 151 . 1 . 1 47 47 ILE C C 13 174.9320434 0 . . . . . . . 45 ILE C . 52146 1 152 . 1 . 1 47 47 ILE CA C 13 61.98218212 0 . . . . . . . 45 ILE CA . 52146 1 153 . 1 . 1 47 47 ILE CB C 13 37.91019299 0 . . . . . . . 45 ILE CB . 52146 1 154 . 1 . 1 47 47 ILE N N 15 127.0582905 0 . . . . . . . 45 ILE N . 52146 1 155 . 1 . 1 48 48 SER H H 1 7.145059014 0 . . . . . . . 46 SER H . 52146 1 156 . 1 . 1 48 48 SER C C 13 171.6499392 0 . . . . . . . 46 SER C . 52146 1 157 . 1 . 1 48 48 SER CA C 13 55.96418484 0 . . . . . . . 46 SER CA . 52146 1 158 . 1 . 1 48 48 SER CB C 13 66.35890742 0 . . . . . . . 46 SER CB . 52146 1 159 . 1 . 1 48 48 SER N N 15 108.8490474 0 . . . . . . . 46 SER N . 52146 1 160 . 1 . 1 49 49 SER H H 1 8.238676751 0 . . . . . . . 47 SER H . 52146 1 161 . 1 . 1 49 49 SER C C 13 173.8380087 0 . . . . . . . 47 SER C . 52146 1 162 . 1 . 1 49 49 SER CA C 13 57.05836616 0 . . . . . . . 47 SER CA . 52146 1 163 . 1 . 1 49 49 SER CB C 13 63.07636345 0 . . . . . . . 47 SER CB . 52146 1 164 . 1 . 1 49 49 SER N N 15 115.1535621 0 . . . . . . . 47 SER N . 52146 1 165 . 1 . 1 50 50 GLY H H 1 8.281489824 0 . . . . . . . 48 GLY H . 52146 1 166 . 1 . 1 50 50 GLY C C 13 170.5559045 0 . . . . . . . 48 GLY C . 52146 1 167 . 1 . 1 50 50 GLY CA C 13 45.56946226 0 . . . . . . . 48 GLY CA . 52146 1 168 . 1 . 1 50 50 GLY N N 15 108.4022146 0 . . . . . . . 48 GLY N . 52146 1 169 . 1 . 1 51 51 LYS H H 1 8.220621279 0 . . . . . . . 49 LYS H . 52146 1 170 . 1 . 1 51 51 LYS C C 13 175.8697874 0 . . . . . . . 49 LYS C . 52146 1 171 . 1 . 1 51 51 LYS CA C 13 53.77582219 0 . . . . . . . 49 LYS CA . 52146 1 172 . 1 . 1 51 51 LYS CB C 13 35.17473968 0 . . . . . . . 49 LYS CB . 52146 1 173 . 1 . 1 51 51 LYS N N 15 119.1765644 0 . . . . . . . 49 LYS N . 52146 1 174 . 1 . 1 52 52 ILE H H 1 9.310758375 0 . . . . . . . 50 ILE H . 52146 1 175 . 1 . 1 52 52 ILE C C 13 176.6512408 0 . . . . . . . 50 ILE C . 52146 1 176 . 1 . 1 52 52 ILE CA C 13 57.60545682 0 . . . . . . . 50 ILE CA . 52146 1 177 . 1 . 1 52 52 ILE CB C 13 34.08055835 0 . . . . . . . 50 ILE CB . 52146 1 178 . 1 . 1 52 52 ILE N N 15 124.7333075 0 . . . . . . . 50 ILE N . 52146 1 179 . 1 . 1 53 53 VAL H H 1 8.499661527 0 . . . . . . . 51 VAL H . 52146 1 180 . 1 . 1 53 53 VAL C C 13 174.4631714 0 . . . . . . . 51 VAL C . 52146 1 181 . 1 . 1 53 53 VAL CA C 13 59.79381947 0 . . . . . . . 51 VAL CA . 52146 1 182 . 1 . 1 53 53 VAL CB C 13 32.43928637 0 . . . . . . . 51 VAL CB . 52146 1 183 . 1 . 1 53 53 VAL N N 15 120.9980156 0 . . . . . . . 51 VAL N . 52146 1 184 . 1 . 1 54 54 GLU H H 1 7.766849712 0 . . . . . . . 52 GLU H . 52146 1 185 . 1 . 1 54 54 GLU C C 13 173.3691366 0 . . . . . . . 52 GLU C . 52146 1 186 . 1 . 1 54 54 GLU CA C 13 54.87000351 0 . . . . . . . 52 GLU CA . 52146 1 187 . 1 . 1 54 54 GLU N N 15 124.8852619 0 . . . . . . . 52 GLU N . 52146 1 188 . 1 . 1 56 56 GLY H H 1 8.256653741 0 . . . . . . . 54 GLY H . 52146 1 189 . 1 . 1 56 56 GLY C C 13 173.2128459 0 . . . . . . . 54 GLY C . 52146 1 190 . 1 . 1 56 56 GLY N N 15 108.023457 0 . . . . . . . 54 GLY N . 52146 1 191 . 1 . 1 57 57 TRP H H 1 8.680849197 0 . . . . . . . 55 TRP H . 52146 1 192 . 1 . 1 57 57 TRP C C 13 176.0260781 0 . . . . . . . 55 TRP C . 52146 1 193 . 1 . 1 57 57 TRP CA C 13 58.98585585 0 . . . . . . . 55 TRP CA . 52146 1 194 . 1 . 1 57 57 TRP CB C 13 29.1201709 0 . . . . . . . 55 TRP CB . 52146 1 195 . 1 . 1 57 57 TRP N N 15 121.7577138 0 . . . . . . . 55 TRP N . 52146 1 196 . 1 . 1 58 58 SER H H 1 8.064326342 0 . . . . . . . 56 SER H . 52146 1 197 . 1 . 1 58 58 SER C C 13 174.3068807 0 . . . . . . . 56 SER C . 52146 1 198 . 1 . 1 58 58 SER CA C 13 54.32291285 0 . . . . . . . 56 SER CA . 52146 1 199 . 1 . 1 58 58 SER CB C 13 63.07636345 0 . . . . . . . 56 SER CB . 52146 1 200 . 1 . 1 58 58 SER N N 15 122.7608648 0 . . . . . . . 56 SER N . 52146 1 201 . 1 . 1 59 59 ASN H H 1 8.788521054 0 . . . . . . . 57 ASN H . 52146 1 202 . 1 . 1 59 59 ASN C C 13 175.3974167 0 . . . . . . . 57 ASN C . 52146 1 203 . 1 . 1 59 59 ASN CA C 13 53.22873153 0 . . . . . . . 57 ASN CA . 52146 1 204 . 1 . 1 59 59 ASN CB C 13 37.91019299 0 . . . . . . . 57 ASN CB . 52146 1 205 . 1 . 1 59 59 ASN N N 15 123.5175925 0 . . . . . . . 57 ASN N . 52146 1 206 . 1 . 1 60 60 TYR H H 1 7.805003854 0 . . . . . . . 58 TYR H . 52146 1 207 . 1 . 1 60 60 TYR C C 13 175.0883341 0 . . . . . . . 58 TYR C . 52146 1 208 . 1 . 1 60 60 TYR CA C 13 57.60545682 0 . . . . . . . 58 TYR CA . 52146 1 209 . 1 . 1 60 60 TYR N N 15 117.4819298 0 . . . . . . . 58 TYR N . 52146 1 210 . 1 . 1 61 61 GLY H H 1 7.684047622 0 . . . . . . . 59 GLY H . 52146 1 211 . 1 . 1 61 61 GLY C C 13 175.8697874 0 . . . . . . . 59 GLY C . 52146 1 212 . 1 . 1 61 61 GLY CA C 13 45.02237159 0 . . . . . . . 59 GLY CA . 52146 1 213 . 1 . 1 61 61 GLY N N 15 109.0309101 0 . . . . . . . 59 GLY N . 52146 1 214 . 1 . 1 62 62 GLY H H 1 7.752147551 0 . . . . . . . 60 GLY H . 52146 1 215 . 1 . 1 62 62 GLY C C 13 172.2751019 0 . . . . . . . 60 GLY C . 52146 1 216 . 1 . 1 62 62 GLY CA C 13 45.56946226 0 . . . . . . . 60 GLY CA . 52146 1 217 . 1 . 1 62 62 GLY N N 15 106.6750124 0 . . . . . . . 60 GLY N . 52146 1 218 . 1 . 1 63 63 GLY H H 1 7.564707344 0 . . . . . . . 61 GLY H . 52146 1 219 . 1 . 1 63 63 GLY C C 13 174.4631714 0 . . . . . . . 61 GLY C . 52146 1 220 . 1 . 1 63 63 GLY CA C 13 43.92819027 0 . . . . . . . 61 GLY CA . 52146 1 221 . 1 . 1 63 63 GLY N N 15 107.470989 0 . . . . . . . 61 GLY N . 52146 1 222 . 1 . 1 64 64 ASN H H 1 7.587294443 0 . . . . . . . 62 ASN H . 52146 1 223 . 1 . 1 64 64 ASN C C 13 172.7439739 0 . . . . . . . 62 ASN C . 52146 1 224 . 1 . 1 64 64 ASN CA C 13 54.32291285 0 . . . . . . . 62 ASN CA . 52146 1 225 . 1 . 1 64 64 ASN CB C 13 37.36310232 0 . . . . . . . 62 ASN CB . 52146 1 226 . 1 . 1 64 64 ASN N N 15 122.8729635 0 . . . . . . . 62 ASN N . 52146 1 227 . 1 . 1 65 65 GLN H H 1 8.036883865 0 . . . . . . . 63 GLN H . 52146 1 228 . 1 . 1 65 65 GLN C C 13 173.8471529 0 . . . . . . . 63 GLN C . 52146 1 229 . 1 . 1 65 65 GLN CA C 13 52.68164086 0 . . . . . . . 63 GLN CA . 52146 1 230 . 1 . 1 65 65 GLN CB C 13 32.98637703 0 . . . . . . . 63 GLN CB . 52146 1 231 . 1 . 1 65 65 GLN N N 15 121.6200029 0 . . . . . . . 63 GLN N . 52146 1 232 . 1 . 1 66 66 ILE H H 1 8.478395699 0 . . . . . . . 64 ILE H . 52146 1 233 . 1 . 1 66 66 ILE C C 13 175.4009154 0 . . . . . . . 64 ILE C . 52146 1 234 . 1 . 1 66 66 ILE CA C 13 58.15254749 0 . . . . . . . 64 ILE CA . 52146 1 235 . 1 . 1 66 66 ILE CB C 13 42.83400895 0 . . . . . . . 64 ILE CB . 52146 1 236 . 1 . 1 66 66 ILE N N 15 120.369244 0 . . . . . . . 64 ILE N . 52146 1 237 . 1 . 1 67 67 GLY H H 1 9.242498252 0 . . . . . . . 65 GLY H . 52146 1 238 . 1 . 1 67 67 GLY C C 13 171.4936485 0 . . . . . . . 65 GLY C . 52146 1 239 . 1 . 1 67 67 GLY CA C 13 44.47528093 0 . . . . . . . 65 GLY CA . 52146 1 240 . 1 . 1 67 67 GLY N N 15 114.6781124 0 . . . . . . . 65 GLY N . 52146 1 241 . 1 . 1 68 68 LEU H H 1 9.644941829 0 . . . . . . . 66 LEU H . 52146 1 242 . 1 . 1 68 68 LEU C C 13 175.0883341 0 . . . . . . . 66 LEU C . 52146 1 243 . 1 . 1 68 68 LEU CA C 13 53.2281424 0 . . . . . . . 66 LEU CA . 52146 1 244 . 1 . 1 68 68 LEU CB C 13 47.75782491 0 . . . . . . . 66 LEU CB . 52146 1 245 . 1 . 1 68 68 LEU N N 15 130.2562994 0 . . . . . . . 66 LEU N . 52146 1 246 . 1 . 1 69 69 ILE H H 1 9.366943475 0 . . . . . . . 67 ILE H . 52146 1 247 . 1 . 1 69 69 ILE C C 13 175.48503 0 . . . . . . . 67 ILE C . 52146 1 248 . 1 . 1 69 69 ILE CA C 13 60.8880008 0 . . . . . . . 67 ILE CA . 52146 1 249 . 1 . 1 69 69 ILE CB C 13 39.00437431 0 . . . . . . . 67 ILE CB . 52146 1 250 . 1 . 1 69 69 ILE N N 15 126.1565987 0 . . . . . . . 67 ILE N . 52146 1 251 . 1 . 1 70 70 GLU H H 1 8.583221488 0 . . . . . . . 68 GLU H . 52146 1 252 . 1 . 1 70 70 GLU C C 13 177.984367 0 . . . . . . . 68 GLU C . 52146 1 253 . 1 . 1 70 70 GLU CA C 13 56.5112755 0 . . . . . . . 68 GLU CA . 52146 1 254 . 1 . 1 70 70 GLU CB C 13 30.25092372 0 . . . . . . . 68 GLU CB . 52146 1 255 . 1 . 1 70 70 GLU N N 15 127.4919585 0 . . . . . . . 68 GLU N . 52146 1 256 . 1 . 1 71 71 ASN H H 1 9.14639247 0 . . . . . . . 69 ASN H . 52146 1 257 . 1 . 1 71 71 ASN C C 13 176.1823688 0 . . . . . . . 69 ASN C . 52146 1 258 . 1 . 1 71 71 ASN CA C 13 54.87000351 0 . . . . . . . 69 ASN CA . 52146 1 259 . 1 . 1 71 71 ASN CB C 13 37.36310232 0 . . . . . . . 69 ASN CB . 52146 1 260 . 1 . 1 71 71 ASN N N 15 118.3975846 0 . . . . . . . 69 ASN N . 52146 1 261 . 1 . 1 72 72 ASP H H 1 7.747788176 0 . . . . . . . 70 ASP H . 52146 1 262 . 1 . 1 72 72 ASP C C 13 177.2764035 0 . . . . . . . 70 ASP C . 52146 1 263 . 1 . 1 72 72 ASP CA C 13 53.77582219 0 . . . . . . . 70 ASP CA . 52146 1 264 . 1 . 1 72 72 ASP CB C 13 39.00437431 0 . . . . . . . 70 ASP CB . 52146 1 265 . 1 . 1 72 72 ASP N N 15 116.587672 0 . . . . . . . 70 ASP N . 52146 1 266 . 1 . 1 73 73 GLY H H 1 8.445207408 0 . . . . . . . 71 GLY H . 52146 1 267 . 1 . 1 73 73 GLY C C 13 172.9002646 0 . . . . . . . 71 GLY C . 52146 1 268 . 1 . 1 73 73 GLY CA C 13 45.56946226 0 . . . . . . . 71 GLY CA . 52146 1 269 . 1 . 1 73 73 GLY N N 15 109.3980755 0 . . . . . . . 71 GLY N . 52146 1 270 . 1 . 1 74 74 VAL H H 1 8.571500885 0 . . . . . . . 72 VAL H . 52146 1 271 . 1 . 1 74 74 VAL C C 13 177.7452755 0 . . . . . . . 72 VAL C . 52146 1 272 . 1 . 1 74 74 VAL N N 15 121.6437883 0 . . . . . . . 72 VAL N . 52146 1 273 . 1 . 1 75 75 HIS H H 1 9.657953686 0 . . . . . . . 73 HIS H . 52146 1 274 . 1 . 1 75 75 HIS C C 13 173.2128459 0 . . . . . . . 73 HIS C . 52146 1 275 . 1 . 1 75 75 HIS N N 15 123.6306221 0 . . . . . . . 73 HIS N . 52146 1 276 . 1 . 1 76 76 ARG H H 1 8.615188564 0 . . . . . . . 74 ARG H . 52146 1 277 . 1 . 1 76 76 ARG C C 13 176.0260781 0 . . . . . . . 74 ARG C . 52146 1 278 . 1 . 1 76 76 ARG CA C 13 57.60545682 0 . . . . . . . 74 ARG CA . 52146 1 279 . 1 . 1 76 76 ARG CB C 13 29.15674239 0 . . . . . . . 74 ARG CB . 52146 1 280 . 1 . 1 76 76 ARG N N 15 121.3790318 0 . . . . . . . 74 ARG N . 52146 1 281 . 1 . 1 77 77 GLN H H 1 9.599077695 0 . . . . . . . 75 GLN H . 52146 1 282 . 1 . 1 77 77 GLN C C 13 175.2446247 0 . . . . . . . 75 GLN C . 52146 1 283 . 1 . 1 77 77 GLN CB C 13 32.43928637 0 . . . . . . . 75 GLN CB . 52146 1 284 . 1 . 1 77 77 GLN N N 15 118.9446856 0 . . . . . . . 75 GLN N . 52146 1 285 . 1 . 1 78 78 TRP H H 1 9.119245239 0 . . . . . . . 76 TRP H . 52146 1 286 . 1 . 1 78 78 TRP C C 13 174.9320434 0 . . . . . . . 76 TRP C . 52146 1 287 . 1 . 1 78 78 TRP CA C 13 53.77582219 0 . . . . . . . 76 TRP CA . 52146 1 288 . 1 . 1 78 78 TRP CB C 13 34.62764901 0 . . . . . . . 76 TRP CB . 52146 1 289 . 1 . 1 78 78 TRP N N 15 122.540044 0 . . . . . . . 76 TRP N . 52146 1 290 . 1 . 1 79 79 TYR H H 1 8.983477476 0 . . . . . . . 77 TYR H . 52146 1 291 . 1 . 1 79 79 TYR C C 13 175.5572061 0 . . . . . . . 77 TYR C . 52146 1 292 . 1 . 1 79 79 TYR CA C 13 55.96418484 0 . . . . . . . 77 TYR CA . 52146 1 293 . 1 . 1 79 79 TYR CB C 13 39.55146497 0 . . . . . . . 77 TYR CB . 52146 1 294 . 1 . 1 79 79 TYR N N 15 118.8480085 0 . . . . . . . 77 TYR N . 52146 1 295 . 1 . 1 80 80 MET H H 1 8.550332934 0 . . . . . . . 78 MET H . 52146 1 296 . 1 . 1 80 80 MET CA C 13 54.87000351 0 . . . . . . . 78 MET CA . 52146 1 297 . 1 . 1 80 80 MET CB C 13 35.72183034 0 . . . . . . . 78 MET CB . 52146 1 298 . 1 . 1 80 80 MET N N 15 118.4909387 0 . . . . . . . 78 MET N . 52146 1 299 . 1 . 1 81 81 HIS H H 1 8.343486556 0 . . . . . . . 79 HIS H . 52146 1 300 . 1 . 1 81 81 HIS C C 13 175.8697874 0 . . . . . . . 79 HIS C . 52146 1 301 . 1 . 1 81 81 HIS CA C 13 56.59989911 0 . . . . . . . 79 HIS CA . 52146 1 302 . 1 . 1 81 81 HIS CB C 13 24.74496472 0 . . . . . . . 79 HIS CB . 52146 1 303 . 1 . 1 81 81 HIS N N 15 114.3362679 0 . . . . . . . 79 HIS N . 52146 1 304 . 1 . 1 82 82 LEU H H 1 8.274777457 0 . . . . . . . 80 LEU H . 52146 1 305 . 1 . 1 82 82 LEU C C 13 175.9460375 0 . . . . . . . 80 LEU C . 52146 1 306 . 1 . 1 82 82 LEU CA C 13 54.87000351 0 . . . . . . . 80 LEU CA . 52146 1 307 . 1 . 1 82 82 LEU CB C 13 40.6456463 0 . . . . . . . 80 LEU CB . 52146 1 308 . 1 . 1 82 82 LEU N N 15 114.3360898 0 . . . . . . . 80 LEU N . 52146 1 309 . 1 . 1 83 83 SER H H 1 9.136767058 0 . . . . . . . 81 SER H . 52146 1 310 . 1 . 1 83 83 SER C C 13 174.4631714 0 . . . . . . . 81 SER C . 52146 1 311 . 1 . 1 83 83 SER CA C 13 58.69963815 0 . . . . . . . 81 SER CA . 52146 1 312 . 1 . 1 83 83 SER CB C 13 64.17054477 0 . . . . . . . 81 SER CB . 52146 1 313 . 1 . 1 83 83 SER N N 15 113.4900874 0 . . . . . . . 81 SER N . 52146 1 314 . 1 . 1 84 84 LYS H H 1 7.295984919 0 . . . . . . . 82 LYS H . 52146 1 315 . 1 . 1 84 84 LYS C C 13 173.8380087 0 . . . . . . . 82 LYS C . 52146 1 316 . 1 . 1 84 84 LYS CA C 13 55.41709418 0 . . . . . . . 82 LYS CA . 52146 1 317 . 1 . 1 84 84 LYS CB C 13 37.30125854 0 . . . . . . . 82 LYS CB . 52146 1 318 . 1 . 1 84 84 LYS N N 15 120.9210735 0 . . . . . . . 82 LYS N . 52146 1 319 . 1 . 1 85 85 TYR H H 1 8.863647993 0 . . . . . . . 83 TYR H . 52146 1 320 . 1 . 1 85 85 TYR C C 13 174.7924526 0 . . . . . . . 83 TYR C . 52146 1 321 . 1 . 1 85 85 TYR CA C 13 57.04312892 0 . . . . . . . 83 TYR CA . 52146 1 322 . 1 . 1 85 85 TYR CB C 13 41.22084295 0 . . . . . . . 83 TYR CB . 52146 1 323 . 1 . 1 85 85 TYR N N 15 121.8798667 0 . . . . . . . 83 TYR N . 52146 1 324 . 1 . 1 86 86 ASN H H 1 8.629674139 0 . . . . . . . 84 ASN H . 52146 1 325 . 1 . 1 86 86 ASN C C 13 173.8380087 0 . . . . . . . 84 ASN C . 52146 1 326 . 1 . 1 86 86 ASN CA C 13 51.04036888 0 . . . . . . . 84 ASN CA . 52146 1 327 . 1 . 1 86 86 ASN N N 15 120.2488673 0 . . . . . . . 84 ASN N . 52146 1 328 . 1 . 1 87 87 VAL H H 1 6.96809431 0 . . . . . . . 85 VAL H . 52146 1 329 . 1 . 1 87 87 VAL C C 13 173.2128459 0 . . . . . . . 85 VAL C . 52146 1 330 . 1 . 1 87 87 VAL CA C 13 57.60545682 0 . . . . . . . 85 VAL CA . 52146 1 331 . 1 . 1 87 87 VAL CB C 13 36.81601166 0 . . . . . . . 85 VAL CB . 52146 1 332 . 1 . 1 87 87 VAL N N 15 108.4844507 0 . . . . . . . 85 VAL N . 52146 1 333 . 1 . 1 88 88 LYS H H 1 8.606498727 0 . . . . . . . 86 LYS H . 52146 1 334 . 1 . 1 88 88 LYS C C 13 175.2446247 0 . . . . . . . 86 LYS C . 52146 1 335 . 1 . 1 88 88 LYS CA C 13 53.22873153 0 . . . . . . . 86 LYS CA . 52146 1 336 . 1 . 1 88 88 LYS CB C 13 35.17473968 0 . . . . . . . 86 LYS CB . 52146 1 337 . 1 . 1 88 88 LYS N N 15 119.2726685 0 . . . . . . . 86 LYS N . 52146 1 338 . 1 . 1 89 89 VAL H H 1 8.308619276 0 . . . . . . . 87 VAL H . 52146 1 339 . 1 . 1 89 89 VAL C C 13 176.9638222 0 . . . . . . . 87 VAL C . 52146 1 340 . 1 . 1 89 89 VAL CA C 13 65.81181676 0 . . . . . . . 87 VAL CA . 52146 1 341 . 1 . 1 89 89 VAL CB C 13 30.25092372 0 . . . . . . . 87 VAL CB . 52146 1 342 . 1 . 1 89 89 VAL N N 15 119.5154165 0 . . . . . . . 87 VAL N . 52146 1 343 . 1 . 1 90 90 GLY H H 1 8.948110575 0 . . . . . . . 88 GLY H . 52146 1 344 . 1 . 1 90 90 GLY C C 13 174.3068807 0 . . . . . . . 88 GLY C . 52146 1 345 . 1 . 1 90 90 GLY CA C 13 43.92819027 0 . . . . . . . 88 GLY CA . 52146 1 346 . 1 . 1 90 90 GLY N N 15 116.9619897 0 . . . . . . . 88 GLY N . 52146 1 347 . 1 . 1 91 91 ASP H H 1 7.937499662 0 . . . . . . . 89 ASP H . 52146 1 348 . 1 . 1 91 91 ASP C C 13 174.619462 0 . . . . . . . 89 ASP C . 52146 1 349 . 1 . 1 91 91 ASP CA C 13 54.87000351 0 . . . . . . . 89 ASP CA . 52146 1 350 . 1 . 1 91 91 ASP CB C 13 40.6456463 0 . . . . . . . 89 ASP CB . 52146 1 351 . 1 . 1 91 91 ASP N N 15 121.5700169 0 . . . . . . . 89 ASP N . 52146 1 352 . 1 . 1 92 92 TYR H H 1 8.730576957 0 . . . . . . . 90 TYR H . 52146 1 353 . 1 . 1 92 92 TYR C C 13 176.0260781 0 . . . . . . . 90 TYR C . 52146 1 354 . 1 . 1 92 92 TYR CA C 13 57.05836616 0 . . . . . . . 90 TYR CA . 52146 1 355 . 1 . 1 92 92 TYR CB C 13 38.99775654 0 . . . . . . . 90 TYR CB . 52146 1 356 . 1 . 1 92 92 TYR N N 15 121.1510747 0 . . . . . . . 90 TYR N . 52146 1 357 . 1 . 1 93 93 VAL H H 1 8.85510111 0 . . . . . . . 91 VAL H . 52146 1 358 . 1 . 1 93 93 VAL C C 13 173.8380087 0 . . . . . . . 91 VAL C . 52146 1 359 . 1 . 1 93 93 VAL CB C 13 34.08055835 0 . . . . . . . 91 VAL CB . 52146 1 360 . 1 . 1 93 93 VAL N N 15 118.6484355 0 . . . . . . . 91 VAL N . 52146 1 361 . 1 . 1 94 94 LYS H H 1 7.848388025 0 . . . . . . . 92 LYS H . 52146 1 362 . 1 . 1 94 94 LYS C C 13 175.8697874 0 . . . . . . . 92 LYS C . 52146 1 363 . 1 . 1 94 94 LYS CA C 13 52.68164086 0 . . . . . . . 92 LYS CA . 52146 1 364 . 1 . 1 94 94 LYS N N 15 120.903875 0 . . . . . . . 92 LYS N . 52146 1 365 . 1 . 1 95 95 ALA H H 1 8.037531467 0 . . . . . . . 93 ALA H . 52146 1 366 . 1 . 1 95 95 ALA C C 13 178.3704382 0 . . . . . . . 93 ALA C . 52146 1 367 . 1 . 1 95 95 ALA CB C 13 17.12074782 0 . . . . . . . 93 ALA CB . 52146 1 368 . 1 . 1 95 95 ALA N N 15 124.0773234 0 . . . . . . . 93 ALA N . 52146 1 369 . 1 . 1 96 96 GLY H H 1 9.72645482 0 . . . . . . . 94 GLY H . 52146 1 370 . 1 . 1 96 96 GLY C C 13 173.3691366 0 . . . . . . . 94 GLY C . 52146 1 371 . 1 . 1 96 96 GLY CA C 13 44.47528093 0 . . . . . . . 94 GLY CA . 52146 1 372 . 1 . 1 96 96 GLY N N 15 112.6004713 0 . . . . . . . 94 GLY N . 52146 1 373 . 1 . 1 97 97 GLN H H 1 8.109679003 0 . . . . . . . 95 GLN H . 52146 1 374 . 1 . 1 97 97 GLN C C 13 175.8752091 0 . . . . . . . 95 GLN C . 52146 1 375 . 1 . 1 97 97 GLN CA C 13 55.41709418 0 . . . . . . . 95 GLN CA . 52146 1 376 . 1 . 1 97 97 GLN CB C 13 29.70383305 0 . . . . . . . 95 GLN CB . 52146 1 377 . 1 . 1 97 97 GLN N N 15 122.0080642 0 . . . . . . . 95 GLN N . 52146 1 378 . 1 . 1 98 98 ILE H H 1 8.686887483 0 . . . . . . . 96 ILE H . 52146 1 379 . 1 . 1 98 98 ILE C C 13 177.2764035 0 . . . . . . . 96 ILE C . 52146 1 380 . 1 . 1 98 98 ILE CA C 13 61.98218212 0 . . . . . . . 96 ILE CA . 52146 1 381 . 1 . 1 98 98 ILE CB C 13 36.268921 0 . . . . . . . 96 ILE CB . 52146 1 382 . 1 . 1 98 98 ILE N N 15 124.1474801 0 . . . . . . . 96 ILE N . 52146 1 383 . 1 . 1 99 99 ILE H H 1 8.508445828 0 . . . . . . . 97 ILE H . 52146 1 384 . 1 . 1 99 99 ILE C C 13 174.7757527 0 . . . . . . . 97 ILE C . 52146 1 385 . 1 . 1 99 99 ILE CA C 13 60.8880008 0 . . . . . . . 97 ILE CA . 52146 1 386 . 1 . 1 99 99 ILE CB C 13 37.91019299 0 . . . . . . . 97 ILE CB . 52146 1 387 . 1 . 1 99 99 ILE N N 15 121.8835287 0 . . . . . . . 97 ILE N . 52146 1 388 . 1 . 1 100 100 GLY H H 1 7.192103056 0 . . . . . . . 98 GLY H . 52146 1 389 . 1 . 1 100 100 GLY C C 13 167.7658037 0 . . . . . . . 98 GLY C . 52146 1 390 . 1 . 1 100 100 GLY CA C 13 44.47528093 0 . . . . . . . 98 GLY CA . 52146 1 391 . 1 . 1 100 100 GLY N N 15 108.675586 0 . . . . . . . 98 GLY N . 52146 1 392 . 1 . 1 101 101 TRP H H 1 8.696176253 0 . . . . . . . 99 TRP H . 52146 1 393 . 1 . 1 101 101 TRP C C 13 175.7134968 0 . . . . . . . 99 TRP C . 52146 1 394 . 1 . 1 101 101 TRP CA C 13 57.60545682 0 . . . . . . . 99 TRP CA . 52146 1 395 . 1 . 1 101 101 TRP CB C 13 32.98637703 0 . . . . . . . 99 TRP CB . 52146 1 396 . 1 . 1 101 101 TRP N N 15 118.1022444 0 . . . . . . . 99 TRP N . 52146 1 397 . 1 . 1 102 102 SER H H 1 10.09711661 0 . . . . . . . 100 SER H . 52146 1 398 . 1 . 1 102 102 SER CA C 13 59.79381947 0 . . . . . . . 100 SER CA . 52146 1 399 . 1 . 1 102 102 SER CB C 13 64.17054477 0 . . . . . . . 100 SER CB . 52146 1 400 . 1 . 1 102 102 SER N N 15 123.2522727 0 . . . . . . . 100 SER N . 52146 1 401 . 1 . 1 103 103 GLY H H 1 9.085365975 0 . . . . . . . 101 GLY H . 52146 1 402 . 1 . 1 103 103 GLY C C 13 172.2751019 0 . . . . . . . 101 GLY C . 52146 1 403 . 1 . 1 103 103 GLY CA C 13 47.75782491 0 . . . . . . . 101 GLY CA . 52146 1 404 . 1 . 1 103 103 GLY N N 15 117.5397817 0 . . . . . . . 101 GLY N . 52146 1 405 . 1 . 1 104 104 SER H H 1 8.7610159 0 . . . . . . . 102 SER H . 52146 1 406 . 1 . 1 104 104 SER C C 13 175.2446247 0 . . . . . . . 102 SER C . 52146 1 407 . 1 . 1 104 104 SER CA C 13 54.87018699 0 . . . . . . . 102 SER CA . 52146 1 408 . 1 . 1 104 104 SER CB C 13 64.6040933 0 . . . . . . . 102 SER CB . 52146 1 409 . 1 . 1 104 104 SER N N 15 118.3037273 0 . . . . . . . 102 SER N . 52146 1 410 . 1 . 1 105 105 THR H H 1 7.699502985 0 . . . . . . . 103 THR H . 52146 1 411 . 1 . 1 105 105 THR CA C 13 60.8880008 0 . . . . . . . 103 THR CA . 52146 1 412 . 1 . 1 105 105 THR CB C 13 71.28272338 0 . . . . . . . 103 THR CB . 52146 1 413 . 1 . 1 105 105 THR N N 15 110.9264579 0 . . . . . . . 103 THR N . 52146 1 414 . 1 . 1 106 106 GLY H H 1 8.853980108 0 . . . . . . . 104 GLY H . 52146 1 415 . 1 . 1 106 106 GLY C C 13 174.3068807 0 . . . . . . . 104 GLY C . 52146 1 416 . 1 . 1 106 106 GLY CA C 13 44.47528093 0 . . . . . . . 104 GLY CA . 52146 1 417 . 1 . 1 106 106 GLY N N 15 109.0892277 0 . . . . . . . 104 GLY N . 52146 1 418 . 1 . 1 112 112 HIS H H 1 8.367595658 0 . . . . . . . 110 HIS H . 52146 1 419 . 1 . 1 112 112 HIS C C 13 171.8062299 0 . . . . . . . 110 HIS C . 52146 1 420 . 1 . 1 112 112 HIS CA C 13 55.41709418 0 . . . . . . . 110 HIS CA . 52146 1 421 . 1 . 1 112 112 HIS CB C 13 29.19931873 0 . . . . . . . 110 HIS CB . 52146 1 422 . 1 . 1 112 112 HIS N N 15 119.3369486 0 . . . . . . . 110 HIS N . 52146 1 423 . 1 . 1 113 113 LEU H H 1 9.078019834 0 . . . . . . . 111 LEU H . 52146 1 424 . 1 . 1 113 113 LEU C C 13 176.0260781 0 . . . . . . . 111 LEU C . 52146 1 425 . 1 . 1 113 113 LEU CA C 13 53.77582219 0 . . . . . . . 111 LEU CA . 52146 1 426 . 1 . 1 113 113 LEU CB C 13 44.47528093 0 . . . . . . . 111 LEU CB . 52146 1 427 . 1 . 1 113 113 LEU N N 15 119.6673639 0 . . . . . . . 111 LEU N . 52146 1 428 . 1 . 1 114 114 HIS H H 1 6.824475576 0 . . . . . . . 112 HIS H . 52146 1 429 . 1 . 1 114 114 HIS C C 13 173.5254273 0 . . . . . . . 112 HIS C . 52146 1 430 . 1 . 1 114 114 HIS CA C 13 54.87000351 0 . . . . . . . 112 HIS CA . 52146 1 431 . 1 . 1 114 114 HIS CB C 13 34.08055835 0 . . . . . . . 112 HIS CB . 52146 1 432 . 1 . 1 114 114 HIS N N 15 124.7504035 0 . . . . . . . 112 HIS N . 52146 1 433 . 1 . 1 115 115 PHE H H 1 9.242035178 0 . . . . . . . 113 PHE H . 52146 1 434 . 1 . 1 115 115 PHE C C 13 171.9586561 0 . . . . . . . 113 PHE C . 52146 1 435 . 1 . 1 115 115 PHE CB C 13 41.74454589 0 . . . . . . . 113 PHE CB . 52146 1 436 . 1 . 1 115 115 PHE N N 15 129.9700515 0 . . . . . . . 113 PHE N . 52146 1 437 . 1 . 1 116 116 GLN H H 1 8.059179284 0 . . . . . . . 114 GLN H . 52146 1 438 . 1 . 1 116 116 GLN C C 13 171.796799 0 . . . . . . . 114 GLN C . 52146 1 439 . 1 . 1 116 116 GLN CA C 13 52.80866873 0 . . . . . . . 114 GLN CA . 52146 1 440 . 1 . 1 116 116 GLN CB C 13 32.98637703 0 . . . . . . . 114 GLN CB . 52146 1 441 . 1 . 1 116 116 GLN N N 15 129.5496188 0 . . . . . . . 114 GLN N . 52146 1 442 . 1 . 1 117 117 ARG H H 1 9.708855777 0 . . . . . . . 115 ARG H . 52146 1 443 . 1 . 1 117 117 ARG C C 13 174.15059 0 . . . . . . . 115 ARG C . 52146 1 444 . 1 . 1 117 117 ARG CA C 13 54.87000351 0 . . . . . . . 115 ARG CA . 52146 1 445 . 1 . 1 117 117 ARG N N 15 128.8247071 0 . . . . . . . 115 ARG N . 52146 1 446 . 1 . 1 118 118 MET H H 1 9.269271576 0 . . . . . . . 116 MET H . 52146 1 447 . 1 . 1 118 118 MET C C 13 174.3068807 0 . . . . . . . 116 MET C . 52146 1 448 . 1 . 1 118 118 MET CA C 13 53.22873153 0 . . . . . . . 116 MET CA . 52146 1 449 . 1 . 1 118 118 MET CB C 13 37.36310232 0 . . . . . . . 116 MET CB . 52146 1 450 . 1 . 1 118 118 MET N N 15 126.0869055 0 . . . . . . . 116 MET N . 52146 1 451 . 1 . 1 119 119 VAL H H 1 7.204675097 0 . . . . . . . 117 VAL H . 52146 1 452 . 1 . 1 119 119 VAL C C 13 177.1201128 0 . . . . . . . 117 VAL C . 52146 1 453 . 1 . 1 119 119 VAL CA C 13 59.79381947 0 . . . . . . . 117 VAL CA . 52146 1 454 . 1 . 1 119 119 VAL CB C 13 32.98637703 0 . . . . . . . 117 VAL CB . 52146 1 455 . 1 . 1 119 119 VAL N N 15 113.8629673 0 . . . . . . . 117 VAL N . 52146 1 456 . 1 . 1 120 120 ASN H H 1 7.8128568 0 . . . . . . . 118 ASN H . 52146 1 457 . 1 . 1 120 120 ASN C C 13 174.4631714 0 . . . . . . . 118 ASN C . 52146 1 458 . 1 . 1 120 120 ASN CA C 13 58.15254749 0 . . . . . . . 118 ASN CA . 52146 1 459 . 1 . 1 120 120 ASN CB C 13 37.36310232 0 . . . . . . . 118 ASN CB . 52146 1 460 . 1 . 1 120 120 ASN N N 15 116.8223824 0 . . . . . . . 118 ASN N . 52146 1 461 . 1 . 1 121 121 SER H H 1 8.532880527 0 . . . . . . . 119 SER H . 52146 1 462 . 1 . 1 121 121 SER C C 13 172.2751019 0 . . . . . . . 119 SER C . 52146 1 463 . 1 . 1 121 121 SER CA C 13 56.24782921 0 . . . . . . . 119 SER CA . 52146 1 464 . 1 . 1 121 121 SER CB C 13 64.17054477 0 . . . . . . . 119 SER CB . 52146 1 465 . 1 . 1 121 121 SER N N 15 115.1588894 0 . . . . . . . 119 SER N . 52146 1 466 . 1 . 1 122 122 PHE H H 1 8.459602291 0 . . . . . . . 120 PHE H . 52146 1 467 . 1 . 1 122 122 PHE C C 13 173.681718 0 . . . . . . . 120 PHE C . 52146 1 468 . 1 . 1 122 122 PHE CA C 13 57.05836616 0 . . . . . . . 120 PHE CA . 52146 1 469 . 1 . 1 122 122 PHE CB C 13 36.268921 0 . . . . . . . 120 PHE CB . 52146 1 470 . 1 . 1 122 122 PHE N N 15 119.6400646 0 . . . . . . . 120 PHE N . 52146 1 471 . 1 . 1 123 123 SER H H 1 6.969070204 0 . . . . . . . 121 SER H . 52146 1 472 . 1 . 1 123 123 SER CA C 13 55.96418484 0 . . . . . . . 121 SER CA . 52146 1 473 . 1 . 1 123 123 SER CB C 13 64.17054477 0 . . . . . . . 121 SER CB . 52146 1 474 . 1 . 1 123 123 SER N N 15 119.5026847 0 . . . . . . . 121 SER N . 52146 1 475 . 1 . 1 125 125 SER H H 1 8.146977756 0 . . . . . . . 123 SER H . 52146 1 476 . 1 . 1 125 125 SER C C 13 175.0883341 0 . . . . . . . 123 SER C . 52146 1 477 . 1 . 1 125 125 SER CA C 13 60.34091014 0 . . . . . . . 123 SER CA . 52146 1 478 . 1 . 1 125 125 SER CB C 13 62.52927278 0 . . . . . . . 123 SER CB . 52146 1 479 . 1 . 1 125 125 SER N N 15 112.6371601 0 . . . . . . . 123 SER N . 52146 1 480 . 1 . 1 126 126 THR H H 1 7.118685099 0 . . . . . . . 124 THR H . 52146 1 481 . 1 . 1 126 126 THR CB C 13 67.43588833 0 . . . . . . . 124 THR CB . 52146 1 482 . 1 . 1 126 126 THR N N 15 109.1962235 0 . . . . . . . 124 THR N . 52146 1 483 . 1 . 1 127 127 ALA H H 1 7.335200619 0 . . . . . . . 125 ALA H . 52146 1 484 . 1 . 1 127 127 ALA C C 13 176.0260781 0 . . . . . . . 125 ALA C . 52146 1 485 . 1 . 1 127 127 ALA CA C 13 52.1345502 0 . . . . . . . 125 ALA CA . 52146 1 486 . 1 . 1 127 127 ALA CB C 13 19.85620114 0 . . . . . . . 125 ALA CB . 52146 1 487 . 1 . 1 127 127 ALA N N 15 124.4065719 0 . . . . . . . 125 ALA N . 52146 1 488 . 1 . 1 128 128 GLN H H 1 8.303277542 0 . . . . . . . 126 GLN H . 52146 1 489 . 1 . 1 128 128 GLN C C 13 173.9942993 0 . . . . . . . 126 GLN C . 52146 1 490 . 1 . 1 128 128 GLN CB C 13 31.8921957 0 . . . . . . . 126 GLN CB . 52146 1 491 . 1 . 1 128 128 GLN N N 15 117.5619588 0 . . . . . . . 126 GLN N . 52146 1 492 . 1 . 1 129 129 ASP H H 1 8.322081007 0 . . . . . . . 127 ASP H . 52146 1 493 . 1 . 1 129 129 ASP C C 13 175.5572061 0 . . . . . . . 127 ASP C . 52146 1 494 . 1 . 1 129 129 ASP CA C 13 60.8880008 0 . . . . . . . 127 ASP CA . 52146 1 495 . 1 . 1 129 129 ASP CB C 13 32.43928637 0 . . . . . . . 127 ASP CB . 52146 1 496 . 1 . 1 129 129 ASP N N 15 123.9843593 0 . . . . . . . 127 ASP N . 52146 1 497 . 1 . 1 133 133 PHE H H 1 7.359707154 0 . . . . . . . 131 PHE H . 52146 1 498 . 1 . 1 133 133 PHE C C 13 177.4326942 0 . . . . . . . 131 PHE C . 52146 1 499 . 1 . 1 133 133 PHE CA C 13 59.24672881 0 . . . . . . . 131 PHE CA . 52146 1 500 . 1 . 1 133 133 PHE CB C 13 39.00437431 0 . . . . . . . 131 PHE CB . 52146 1 501 . 1 . 1 133 133 PHE N N 15 117.7144266 0 . . . . . . . 131 PHE N . 52146 1 502 . 1 . 1 134 134 LEU H H 1 8.417245376 0 . . . . . . . 132 LEU H . 52146 1 503 . 1 . 1 134 134 LEU C C 13 177.9015662 0 . . . . . . . 132 LEU C . 52146 1 504 . 1 . 1 134 134 LEU CA C 13 56.5112755 0 . . . . . . . 132 LEU CA . 52146 1 505 . 1 . 1 134 134 LEU CB C 13 40.6456463 0 . . . . . . . 132 LEU CB . 52146 1 506 . 1 . 1 134 134 LEU N N 15 120.010172 0 . . . . . . . 132 LEU N . 52146 1 507 . 1 . 1 135 135 LYS H H 1 7.745267087 0 . . . . . . . 133 LYS H . 52146 1 508 . 1 . 1 135 135 LYS C C 13 175.5572061 0 . . . . . . . 133 LYS C . 52146 1 509 . 1 . 1 135 135 LYS CB C 13 31.8921957 0 . . . . . . . 133 LYS CB . 52146 1 510 . 1 . 1 135 135 LYS N N 15 117.9824471 0 . . . . . . . 133 LYS N . 52146 1 511 . 1 . 1 136 136 SER H H 1 7.376768593 0 . . . . . . . 134 SER H . 52146 1 512 . 1 . 1 136 136 SER C C 13 178.2141476 0 . . . . . . . 134 SER C . 52146 1 513 . 1 . 1 136 136 SER CA C 13 60.34091014 0 . . . . . . . 134 SER CA . 52146 1 514 . 1 . 1 136 136 SER CB C 13 64.17054477 0 . . . . . . . 134 SER CB . 52146 1 515 . 1 . 1 136 136 SER N N 15 121.793077 0 . . . . . . . 134 SER N . 52146 1 stop_ save_