data_52145 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52145 _Entry.Title ; NMR assignment of LytM 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 . . . . 52145 2 Cedric Laguri . . . . 52145 3 Alicia Vallet . . . . 52145 4 Catherine Bougault . . . . 52145 5 Magdalena Kaus-Drobek . . . . 52145 6 Izabela Sabala . . . . 52145 7 Jean-Pierre Simorre . . . . 52145 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' . 52145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 52145 '15N chemical shifts' 102 52145 '1H chemical shifts' 102 52145 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' 52145 2 . . 2023-10-12 2023-09-25 update author 'update entry authors' 52145 1 . . 2023-09-29 2023-09-25 original author 'original release' 52145 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52146 'lysostaphin catalytic domain' 52145 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52145 _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 . . . . 52145 1 2 Cedric Laguri . . . . 52145 1 3 Alicia Vallet . . . . 52145 1 4 Catherine Bougault . . . . 52145 1 5 Magdalena Kaus-Drobek . . . . 52145 1 6 Izabela Sabala . . . . 52145 1 7 Jean-Pierre Simorre . . . . 52145 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'peptidoglycan, PG hydrolases' 52145 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52145 _Assembly.ID 1 _Assembly.Name LytMCD _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 LytMCD 1 $entity_1 . . yes native no no . . . 52145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52145 _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 ; HAKDASWLTSRKQLQPYGQY HGGGAHYGVDYAMPENSPVY SLTDGTVVQAGWSNYGGGNQ VTIKEANSNNYQWYMHNNRL TVSAGDKVKAGDQIAYSGST GNSTAPHVHFQRMSGGIGNQ YAVDPTSYLQSR ; _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 132 _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 . HIS . 52145 1 2 . ALA . 52145 1 3 . LYS . 52145 1 4 . ASP . 52145 1 5 . ALA . 52145 1 6 . SER . 52145 1 7 . TRP . 52145 1 8 . LEU . 52145 1 9 . THR . 52145 1 10 . SER . 52145 1 11 . ARG . 52145 1 12 . LYS . 52145 1 13 . GLN . 52145 1 14 . LEU . 52145 1 15 . GLN . 52145 1 16 . PRO . 52145 1 17 . TYR . 52145 1 18 . GLY . 52145 1 19 . GLN . 52145 1 20 . TYR . 52145 1 21 . HIS . 52145 1 22 . GLY . 52145 1 23 . GLY . 52145 1 24 . GLY . 52145 1 25 . ALA . 52145 1 26 . HIS . 52145 1 27 . TYR . 52145 1 28 . GLY . 52145 1 29 . VAL . 52145 1 30 . ASP . 52145 1 31 . TYR . 52145 1 32 . ALA . 52145 1 33 . MET . 52145 1 34 . PRO . 52145 1 35 . GLU . 52145 1 36 . ASN . 52145 1 37 . SER . 52145 1 38 . PRO . 52145 1 39 . VAL . 52145 1 40 . TYR . 52145 1 41 . SER . 52145 1 42 . LEU . 52145 1 43 . THR . 52145 1 44 . ASP . 52145 1 45 . GLY . 52145 1 46 . THR . 52145 1 47 . VAL . 52145 1 48 . VAL . 52145 1 49 . GLN . 52145 1 50 . ALA . 52145 1 51 . GLY . 52145 1 52 . TRP . 52145 1 53 . SER . 52145 1 54 . ASN . 52145 1 55 . TYR . 52145 1 56 . GLY . 52145 1 57 . GLY . 52145 1 58 . GLY . 52145 1 59 . ASN . 52145 1 60 . GLN . 52145 1 61 . VAL . 52145 1 62 . THR . 52145 1 63 . ILE . 52145 1 64 . LYS . 52145 1 65 . GLU . 52145 1 66 . ALA . 52145 1 67 . ASN . 52145 1 68 . SER . 52145 1 69 . ASN . 52145 1 70 . ASN . 52145 1 71 . TYR . 52145 1 72 . GLN . 52145 1 73 . TRP . 52145 1 74 . TYR . 52145 1 75 . MET . 52145 1 76 . HIS . 52145 1 77 . ASN . 52145 1 78 . ASN . 52145 1 79 . ARG . 52145 1 80 . LEU . 52145 1 81 . THR . 52145 1 82 . VAL . 52145 1 83 . SER . 52145 1 84 . ALA . 52145 1 85 . GLY . 52145 1 86 . ASP . 52145 1 87 . LYS . 52145 1 88 . VAL . 52145 1 89 . LYS . 52145 1 90 . ALA . 52145 1 91 . GLY . 52145 1 92 . ASP . 52145 1 93 . GLN . 52145 1 94 . ILE . 52145 1 95 . ALA . 52145 1 96 . TYR . 52145 1 97 . SER . 52145 1 98 . GLY . 52145 1 99 . SER . 52145 1 100 . THR . 52145 1 101 . GLY . 52145 1 102 . ASN . 52145 1 103 . SER . 52145 1 104 . THR . 52145 1 105 . ALA . 52145 1 106 . PRO . 52145 1 107 . HIS . 52145 1 108 . VAL . 52145 1 109 . HIS . 52145 1 110 . PHE . 52145 1 111 . GLN . 52145 1 112 . ARG . 52145 1 113 . MET . 52145 1 114 . SER . 52145 1 115 . GLY . 52145 1 116 . GLY . 52145 1 117 . ILE . 52145 1 118 . GLY . 52145 1 119 . ASN . 52145 1 120 . GLN . 52145 1 121 . TYR . 52145 1 122 . ALA . 52145 1 123 . VAL . 52145 1 124 . ASP . 52145 1 125 . PRO . 52145 1 126 . THR . 52145 1 127 . SER . 52145 1 128 . TYR . 52145 1 129 . LEU . 52145 1 130 . GLN . 52145 1 131 . SER . 52145 1 132 . ARG . 52145 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 . HIS 1 1 52145 1 . ALA 2 2 52145 1 . LYS 3 3 52145 1 . ASP 4 4 52145 1 . ALA 5 5 52145 1 . SER 6 6 52145 1 . TRP 7 7 52145 1 . LEU 8 8 52145 1 . THR 9 9 52145 1 . SER 10 10 52145 1 . ARG 11 11 52145 1 . LYS 12 12 52145 1 . GLN 13 13 52145 1 . LEU 14 14 52145 1 . GLN 15 15 52145 1 . PRO 16 16 52145 1 . TYR 17 17 52145 1 . GLY 18 18 52145 1 . GLN 19 19 52145 1 . TYR 20 20 52145 1 . HIS 21 21 52145 1 . GLY 22 22 52145 1 . GLY 23 23 52145 1 . GLY 24 24 52145 1 . ALA 25 25 52145 1 . HIS 26 26 52145 1 . TYR 27 27 52145 1 . GLY 28 28 52145 1 . VAL 29 29 52145 1 . ASP 30 30 52145 1 . TYR 31 31 52145 1 . ALA 32 32 52145 1 . MET 33 33 52145 1 . PRO 34 34 52145 1 . GLU 35 35 52145 1 . ASN 36 36 52145 1 . SER 37 37 52145 1 . PRO 38 38 52145 1 . VAL 39 39 52145 1 . TYR 40 40 52145 1 . SER 41 41 52145 1 . LEU 42 42 52145 1 . THR 43 43 52145 1 . ASP 44 44 52145 1 . GLY 45 45 52145 1 . THR 46 46 52145 1 . VAL 47 47 52145 1 . VAL 48 48 52145 1 . GLN 49 49 52145 1 . ALA 50 50 52145 1 . GLY 51 51 52145 1 . TRP 52 52 52145 1 . SER 53 53 52145 1 . ASN 54 54 52145 1 . TYR 55 55 52145 1 . GLY 56 56 52145 1 . GLY 57 57 52145 1 . GLY 58 58 52145 1 . ASN 59 59 52145 1 . GLN 60 60 52145 1 . VAL 61 61 52145 1 . THR 62 62 52145 1 . ILE 63 63 52145 1 . LYS 64 64 52145 1 . GLU 65 65 52145 1 . ALA 66 66 52145 1 . ASN 67 67 52145 1 . SER 68 68 52145 1 . ASN 69 69 52145 1 . ASN 70 70 52145 1 . TYR 71 71 52145 1 . GLN 72 72 52145 1 . TRP 73 73 52145 1 . TYR 74 74 52145 1 . MET 75 75 52145 1 . HIS 76 76 52145 1 . ASN 77 77 52145 1 . ASN 78 78 52145 1 . ARG 79 79 52145 1 . LEU 80 80 52145 1 . THR 81 81 52145 1 . VAL 82 82 52145 1 . SER 83 83 52145 1 . ALA 84 84 52145 1 . GLY 85 85 52145 1 . ASP 86 86 52145 1 . LYS 87 87 52145 1 . VAL 88 88 52145 1 . LYS 89 89 52145 1 . ALA 90 90 52145 1 . GLY 91 91 52145 1 . ASP 92 92 52145 1 . GLN 93 93 52145 1 . ILE 94 94 52145 1 . ALA 95 95 52145 1 . TYR 96 96 52145 1 . SER 97 97 52145 1 . GLY 98 98 52145 1 . SER 99 99 52145 1 . THR 100 100 52145 1 . GLY 101 101 52145 1 . ASN 102 102 52145 1 . SER 103 103 52145 1 . THR 104 104 52145 1 . ALA 105 105 52145 1 . PRO 106 106 52145 1 . HIS 107 107 52145 1 . VAL 108 108 52145 1 . HIS 109 109 52145 1 . PHE 110 110 52145 1 . GLN 111 111 52145 1 . ARG 112 112 52145 1 . MET 113 113 52145 1 . SER 114 114 52145 1 . GLY 115 115 52145 1 . GLY 116 116 52145 1 . ILE 117 117 52145 1 . GLY 118 118 52145 1 . ASN 119 119 52145 1 . GLN 120 120 52145 1 . TYR 121 121 52145 1 . ALA 122 122 52145 1 . VAL 123 123 52145 1 . ASP 124 124 52145 1 . PRO 125 125 52145 1 . THR 126 126 52145 1 . SER 127 127 52145 1 . TYR 128 128 52145 1 . LEU 129 129 52145 1 . GLN 130 130 52145 1 . SER 131 131 52145 1 . ARG 132 132 52145 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 52145 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 52145 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 52145 _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 . . . 52145 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52145 _Sample.ID 1 _Sample.Name LytMCD _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 LytMCD '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 670 . . uM . . . . 52145 1 2 'Tris-HCl buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52145 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 52145 _Sample_condition_list.ID 1 _Sample_condition_list.Name LytMCD _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 52145 1 pH 7.0 . pH 52145 1 pressure 1 . atm 52145 1 temperature 298 . K 52145 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52145 _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' . 52145 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 52145 _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 52145 _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 . . . . . . . . . . . . . . . . . 52145 1 2 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52145 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52145 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52145 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52145 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 52145 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name LytMCD_assignment_dataset _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 . . . . . 52145 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52145 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52145 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 52145 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name LytMCD_addignment_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' . . . 52145 1 3 '3D CBCA(CO)NH' . . . 52145 1 4 '3D HNCO' . . . 52145 1 5 '3D HN(CA)CO' . . . 52145 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 . . 52145 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 3 3 LYS H H 1 8.449301945 0 . . . . . . . 3 LYS H . 52145 1 2 . 1 . 1 3 3 LYS C C 13 176.2209071 0 . . . . . . . 3 LYS C . 52145 1 3 . 1 . 1 3 3 LYS CA C 13 56.5319518 0.02067629526 . . . . . . . 3 LYS CA . 52145 1 4 . 1 . 1 3 3 LYS CB C 13 32.53196244 0 . . . . . . . 3 LYS CB . 52145 1 5 . 1 . 1 3 3 LYS N N 15 120.8686851 0 . . . . . . . 3 LYS N . 52145 1 6 . 1 . 1 4 4 ASP H H 1 8.179329213 0 . . . . . . . 4 ASP H . 52145 1 7 . 1 . 1 4 4 ASP C C 13 173.8954893 0 . . . . . . . 4 ASP C . 52145 1 8 . 1 . 1 4 4 ASP CA C 13 54.13697056 0 . . . . . . . 4 ASP CA . 52145 1 9 . 1 . 1 4 4 ASP CB C 13 40.92263968 0 . . . . . . . 4 ASP CB . 52145 1 10 . 1 . 1 4 4 ASP N N 15 120.2098555 0 . . . . . . . 4 ASP N . 52145 1 11 . 1 . 1 5 5 ALA H H 1 8.021170847 0 . . . . . . . 5 ALA H . 52145 1 12 . 1 . 1 5 5 ALA C C 13 177.1187128 0 . . . . . . . 5 ALA C . 52145 1 13 . 1 . 1 5 5 ALA CA C 13 52.1345502 0 . . . . . . . 5 ALA CA . 52145 1 14 . 1 . 1 5 5 ALA CB C 13 19.03556514 0 . . . . . . . 5 ALA CB . 52145 1 15 . 1 . 1 5 5 ALA N N 15 123.550673 0 . . . . . . . 5 ALA N . 52145 1 16 . 1 . 1 6 6 SER H H 1 8.137561713 0 . . . . . . . 6 SER H . 52145 1 17 . 1 . 1 6 6 SER C C 13 173.1398548 0 . . . . . . . 6 SER C . 52145 1 18 . 1 . 1 6 6 SER CA C 13 58.15254749 0 . . . . . . . 6 SER CA . 52145 1 19 . 1 . 1 6 6 SER CB C 13 63.62345411 0 . . . . . . . 6 SER CB . 52145 1 20 . 1 . 1 6 6 SER N N 15 115.2273433 0 . . . . . . . 6 SER N . 52145 1 21 . 1 . 1 7 7 TRP H H 1 7.634482481 0 . . . . . . . 7 TRP H . 52145 1 22 . 1 . 1 7 7 TRP CB C 13 29.70383305 0 . . . . . . . 7 TRP CB . 52145 1 23 . 1 . 1 7 7 TRP N N 15 127.5188002 0 . . . . . . . 7 TRP N . 52145 1 24 . 1 . 1 9 9 THR H H 1 7.50972834 0 . . . . . . . 9 THR H . 52145 1 25 . 1 . 1 9 9 THR C C 13 176.0246781 0 . . . . . . . 9 THR C . 52145 1 26 . 1 . 1 9 9 THR CA C 13 63.34990878 0 . . . . . . . 9 THR CA . 52145 1 27 . 1 . 1 9 9 THR CB C 13 68.27372474 0 . . . . . . . 9 THR CB . 52145 1 28 . 1 . 1 9 9 THR N N 15 102.3089231 0 . . . . . . . 9 THR N . 52145 1 29 . 1 . 1 10 10 SER H H 1 7.709790514 0 . . . . . . . 10 SER H . 52145 1 30 . 1 . 1 10 10 SER C C 13 174.6552972 0 . . . . . . . 10 SER C . 52145 1 31 . 1 . 1 10 10 SER CA C 13 58.72341796 0 . . . . . . . 10 SER CA . 52145 1 32 . 1 . 1 10 10 SER CB C 13 63.48726896 0 . . . . . . . 10 SER CB . 52145 1 33 . 1 . 1 10 10 SER N N 15 114.2976799 0 . . . . . . . 10 SER N . 52145 1 34 . 1 . 1 11 11 ARG H H 1 7.268054731 0 . . . . . . . 11 ARG H . 52145 1 35 . 1 . 1 11 11 ARG C C 13 175.2432247 0 . . . . . . . 11 ARG C . 52145 1 36 . 1 . 1 11 11 ARG CA C 13 53.77582219 0 . . . . . . . 11 ARG CA . 52145 1 37 . 1 . 1 11 11 ARG CB C 13 30.52446905 0 . . . . . . . 11 ARG CB . 52145 1 38 . 1 . 1 11 11 ARG N N 15 121.7512251 0 . . . . . . . 11 ARG N . 52145 1 39 . 1 . 1 12 12 LYS H H 1 8.607095383 0 . . . . . . . 12 LYS H . 52145 1 40 . 1 . 1 12 12 LYS C C 13 176.0246781 0 . . . . . . . 12 LYS C . 52145 1 41 . 1 . 1 12 12 LYS CA C 13 56.78291079 0 . . . . . . . 12 LYS CA . 52145 1 42 . 1 . 1 12 12 LYS CB C 13 32.96230289 0 . . . . . . . 12 LYS CB . 52145 1 43 . 1 . 1 12 12 LYS N N 15 120.2184993 0 . . . . . . . 12 LYS N . 52145 1 44 . 1 . 1 13 13 GLN H H 1 8.892687445 0 . . . . . . . 13 GLN H . 52145 1 45 . 1 . 1 13 13 GLN C C 13 176.0252608 0 . . . . . . . 13 GLN C . 52145 1 46 . 1 . 1 13 13 GLN CA C 13 55.14354884 0 . . . . . . . 13 GLN CA . 52145 1 47 . 1 . 1 13 13 GLN CB C 13 29.43028772 0 . . . . . . . 13 GLN CB . 52145 1 48 . 1 . 1 13 13 GLN N N 15 126.7364685 0 . . . . . . . 13 GLN N . 52145 1 49 . 1 . 1 14 14 LEU H H 1 7.609155644 0 . . . . . . . 14 LEU H . 52145 1 50 . 1 . 1 14 14 LEU N N 15 128.3890586 0 . . . . . . . 14 LEU N . 52145 1 51 . 1 . 1 18 18 GLY H H 1 8.495074847 0 . . . . . . . 18 GLY H . 52145 1 52 . 1 . 1 18 18 GLY C C 13 173.8741604 0 . . . . . . . 18 GLY C . 52145 1 53 . 1 . 1 18 18 GLY CA C 13 44.65685908 0 . . . . . . . 18 GLY CA . 52145 1 54 . 1 . 1 18 18 GLY N N 15 110.1975328 0 . . . . . . . 18 GLY N . 52145 1 55 . 1 . 1 19 19 GLN H H 1 8.2633685 0 . . . . . . . 19 GLN H . 52145 1 56 . 1 . 1 19 19 GLN C C 13 175.5558061 0 . . . . . . . 19 GLN C . 52145 1 57 . 1 . 1 19 19 GLN CA C 13 55.41709418 0 . . . . . . . 19 GLN CA . 52145 1 58 . 1 . 1 19 19 GLN CB C 13 29.154651 0 . . . . . . . 19 GLN CB . 52145 1 59 . 1 . 1 19 19 GLN N N 15 119.9614788 0 . . . . . . . 19 GLN N . 52145 1 60 . 1 . 1 20 20 TYR H H 1 8.249848223 0 . . . . . . . 20 TYR H . 52145 1 61 . 1 . 1 20 20 TYR C C 13 175.3995154 0 . . . . . . . 20 TYR C . 52145 1 62 . 1 . 1 20 20 TYR CA C 13 57.73278618 0 . . . . . . . 20 TYR CA . 52145 1 63 . 1 . 1 20 20 TYR CB C 13 38.45728365 0 . . . . . . . 20 TYR CB . 52145 1 64 . 1 . 1 20 20 TYR N N 15 121.5579879 0 . . . . . . . 20 TYR N . 52145 1 65 . 1 . 1 21 21 HIS H H 1 7.920873787 0 . . . . . . . 21 HIS H . 52145 1 66 . 1 . 1 21 21 HIS C C 13 173.9928993 0 . . . . . . . 21 HIS C . 52145 1 67 . 1 . 1 21 21 HIS CA C 13 55.41709418 0 . . . . . . . 21 HIS CA . 52145 1 68 . 1 . 1 21 21 HIS CB C 13 29.34894951 0 . . . . . . . 21 HIS CB . 52145 1 69 . 1 . 1 21 21 HIS N N 15 122.168369 0 . . . . . . . 21 HIS N . 52145 1 70 . 1 . 1 22 22 GLY H H 1 7.985608827 0 . . . . . . . 22 GLY H . 52145 1 71 . 1 . 1 22 22 GLY C C 13 173.2328289 0 . . . . . . . 22 GLY C . 52145 1 72 . 1 . 1 22 22 GLY CA C 13 44.99930044 0 . . . . . . . 22 GLY CA . 52145 1 73 . 1 . 1 22 22 GLY N N 15 111.2797912 0 . . . . . . . 22 GLY N . 52145 1 74 . 1 . 1 23 23 GLY H H 1 7.922865524 0 . . . . . . . 23 GLY H . 52145 1 75 . 1 . 1 23 23 GLY C C 13 177.9533329 0 . . . . . . . 23 GLY C . 52145 1 76 . 1 . 1 23 23 GLY CA C 13 45.24902451 0 . . . . . . . 23 GLY CA . 52145 1 77 . 1 . 1 23 23 GLY N N 15 115.2682677 0 . . . . . . . 23 GLY N . 52145 1 78 . 1 . 1 27 27 TYR H H 1 8.345068624 0 . . . . . . . 27 TYR H . 52145 1 79 . 1 . 1 27 27 TYR C C 13 175.94174 0 . . . . . . . 27 TYR C . 52145 1 80 . 1 . 1 27 27 TYR CA C 13 57.99221513 0 . . . . . . . 27 TYR CA . 52145 1 81 . 1 . 1 27 27 TYR CB C 13 38.48395884 0 . . . . . . . 27 TYR CB . 52145 1 82 . 1 . 1 27 27 TYR N N 15 122.7644936 0 . . . . . . . 27 TYR N . 52145 1 83 . 1 . 1 28 28 GLY H H 1 8.31821311 0 . . . . . . . 28 GLY H . 52145 1 84 . 1 . 1 28 28 GLY C C 13 173.5390042 0 . . . . . . . 28 GLY C . 52145 1 85 . 1 . 1 28 28 GLY CA C 13 44.92024468 0 . . . . . . . 28 GLY CA . 52145 1 86 . 1 . 1 28 28 GLY N N 15 111.6542788 0 . . . . . . . 28 GLY N . 52145 1 87 . 1 . 1 29 29 VAL H H 1 7.864587308 0 . . . . . . . 29 VAL H . 52145 1 88 . 1 . 1 29 29 VAL C C 13 175.5558061 0 . . . . . . . 29 VAL C . 52145 1 89 . 1 . 1 29 29 VAL CA C 13 61.70863679 0 . . . . . . . 29 VAL CA . 52145 1 90 . 1 . 1 29 29 VAL CB C 13 32.86085408 0 . . . . . . . 29 VAL CB . 52145 1 91 . 1 . 1 29 29 VAL N N 15 117.9288977 0 . . . . . . . 29 VAL N . 52145 1 92 . 1 . 1 30 30 ASP H H 1 8.296858682 0 . . . . . . . 30 ASP H . 52145 1 93 . 1 . 1 30 30 ASP C C 13 174.618062 0 . . . . . . . 30 ASP C . 52145 1 94 . 1 . 1 30 30 ASP CA C 13 54.12485647 0 . . . . . . . 30 ASP CA . 52145 1 95 . 1 . 1 30 30 ASP CB C 13 41.19273696 0 . . . . . . . 30 ASP CB . 52145 1 96 . 1 . 1 30 30 ASP N N 15 122.9381525 0 . . . . . . . 30 ASP N . 52145 1 97 . 1 . 1 32 32 ALA H H 1 9.12881315 0 . . . . . . . 32 ALA H . 52145 1 98 . 1 . 1 32 32 ALA C C 13 176.0176442 0 . . . . . . . 32 ALA C . 52145 1 99 . 1 . 1 32 32 ALA CA C 13 52.9551862 0 . . . . . . . 32 ALA CA . 52145 1 100 . 1 . 1 32 32 ALA CB C 13 19.30911047 0 . . . . . . . 32 ALA CB . 52145 1 101 . 1 . 1 32 32 ALA N N 15 127.4612348 0 . . . . . . . 32 ALA N . 52145 1 102 . 1 . 1 33 33 MET H H 1 7.423930863 0 . . . . . . . 33 MET H . 52145 1 103 . 1 . 1 33 33 MET C C 13 172.4299926 0 . . . . . . . 33 MET C . 52145 1 104 . 1 . 1 33 33 MET CA C 13 53.20742632 0 . . . . . . . 33 MET CA . 52145 1 105 . 1 . 1 33 33 MET CB C 13 34.042409 0 . . . . . . . 33 MET CB . 52145 1 106 . 1 . 1 33 33 MET N N 15 118.6820632 0 . . . . . . . 33 MET N . 52145 1 107 . 1 . 1 35 35 GLU H H 1 8.602672433 0 . . . . . . . 35 GLU H . 52145 1 108 . 1 . 1 35 35 GLU C C 13 176.1511457 0 . . . . . . . 35 GLU C . 52145 1 109 . 1 . 1 35 35 GLU CA C 13 56.5112755 0 . . . . . . . 35 GLU CA . 52145 1 110 . 1 . 1 35 35 GLU CB C 13 30.00907284 0 . . . . . . . 35 GLU CB . 52145 1 111 . 1 . 1 35 35 GLU N N 15 121.2973344 0 . . . . . . . 35 GLU N . 52145 1 112 . 1 . 1 36 36 ASN H H 1 8.445301391 0 . . . . . . . 36 ASN H . 52145 1 113 . 1 . 1 36 36 ASN C C 13 174.618062 0 . . . . . . . 36 ASN C . 52145 1 114 . 1 . 1 36 36 ASN CA C 13 52.71982254 0 . . . . . . . 36 ASN CA . 52145 1 115 . 1 . 1 36 36 ASN CB C 13 38.73082398 0.0000050 . . . . . . . 36 ASN CB . 52145 1 116 . 1 . 1 36 36 ASN N N 15 119.2581106 0 . . . . . . . 36 ASN N . 52145 1 117 . 1 . 1 37 37 SER H H 1 8.193810478 0 . . . . . . . 37 SER H . 52145 1 118 . 1 . 1 37 37 SER C C 13 172.2985249 0 . . . . . . . 37 SER C . 52145 1 119 . 1 . 1 37 37 SER CA C 13 56.35099301 0 . . . . . . . 37 SER CA . 52145 1 120 . 1 . 1 37 37 SER CB C 13 63.09322757 0 . . . . . . . 37 SER CB . 52145 1 121 . 1 . 1 37 37 SER N N 15 117.3829255 0 . . . . . . . 37 SER N . 52145 1 122 . 1 . 1 41 41 SER H H 1 8.647609342 0 . . . . . . . 41 SER H . 52145 1 123 . 1 . 1 41 41 SER C C 13 179.5210368 0.04098659028 . . . . . . . 41 SER C . 52145 1 124 . 1 . 1 41 41 SER CA C 13 58.04426873 0 . . . . . . . 41 SER CA . 52145 1 125 . 1 . 1 41 41 SER CB C 13 62.74563396 0 . . . . . . . 41 SER CB . 52145 1 126 . 1 . 1 41 41 SER N N 15 108.4244207 0 . . . . . . . 41 SER N . 52145 1 127 . 1 . 1 42 42 LEU H H 1 8.987688387 0 . . . . . . . 42 LEU H . 52145 1 128 . 1 . 1 42 42 LEU C C 13 175.2355088 0 . . . . . . . 42 LEU C . 52145 1 129 . 1 . 1 42 42 LEU CA C 13 55.69063951 0 . . . . . . . 42 LEU CA . 52145 1 130 . 1 . 1 42 42 LEU CB C 13 42.56046362 0 . . . . . . . 42 LEU CB . 52145 1 131 . 1 . 1 42 42 LEU N N 15 129.9057436 0 . . . . . . . 42 LEU N . 52145 1 132 . 1 . 1 43 43 THR H H 1 8.277174685 0 . . . . . . . 43 THR H . 52145 1 133 . 1 . 1 43 43 THR C C 13 171.964942 0 . . . . . . . 43 THR C . 52145 1 134 . 1 . 1 43 43 THR CA C 13 58.97317348 0 . . . . . . . 43 THR CA . 52145 1 135 . 1 . 1 43 43 THR CB C 13 71.55626871 0 . . . . . . . 43 THR CB . 52145 1 136 . 1 . 1 43 43 THR N N 15 110.7502754 0 . . . . . . . 43 THR N . 52145 1 137 . 1 . 1 44 44 ASP H H 1 8.975264149 0 . . . . . . . 44 ASP H . 52145 1 138 . 1 . 1 44 44 ASP C C 13 178.5253289 0 . . . . . . . 44 ASP C . 52145 1 139 . 1 . 1 44 44 ASP CA C 13 53.77582219 0 . . . . . . . 44 ASP CA . 52145 1 140 . 1 . 1 44 44 ASP CB C 13 39.90022665 0 . . . . . . . 44 ASP CB . 52145 1 141 . 1 . 1 44 44 ASP N N 15 128.5252019 0 . . . . . . . 44 ASP N . 52145 1 142 . 1 . 1 45 45 GLY H H 1 9.067074489 0 . . . . . . . 45 GLY H . 52145 1 143 . 1 . 1 45 45 GLY C C 13 171.1796672 0 . . . . . . . 45 GLY C . 52145 1 144 . 1 . 1 45 45 GLY CA C 13 46.66364358 0 . . . . . . . 45 GLY CA . 52145 1 145 . 1 . 1 45 45 GLY N N 15 113.1724156 0 . . . . . . . 45 GLY N . 52145 1 146 . 1 . 1 46 46 THR H H 1 8.255582003 0 . . . . . . . 46 THR H . 52145 1 147 . 1 . 1 46 46 THR C C 13 173.2139456 0 . . . . . . . 46 THR C . 52145 1 148 . 1 . 1 46 46 THR CA C 13 60.89986658 0 . . . . . . . 46 THR CA . 52145 1 149 . 1 . 1 46 46 THR CB C 13 71.68589726 0 . . . . . . . 46 THR CB . 52145 1 150 . 1 . 1 46 46 THR N N 15 115.8495173 0 . . . . . . . 46 THR N . 52145 1 151 . 1 . 1 47 47 VAL H H 1 9.616135151 0 . . . . . . . 47 VAL H . 52145 1 152 . 1 . 1 47 47 VAL C C 13 175.703109 0 . . . . . . . 47 VAL C . 52145 1 153 . 1 . 1 47 47 VAL CA C 13 62.80281811 0 . . . . . . . 47 VAL CA . 52145 1 154 . 1 . 1 47 47 VAL CB C 13 30.79801438 0 . . . . . . . 47 VAL CB . 52145 1 155 . 1 . 1 47 47 VAL N N 15 127.8367339 0 . . . . . . . 47 VAL N . 52145 1 156 . 1 . 1 48 48 VAL H H 1 8.778305475 0 . . . . . . . 48 VAL H . 52145 1 157 . 1 . 1 48 48 VAL CA C 13 61.85345879 0 . . . . . . . 48 VAL CA . 52145 1 158 . 1 . 1 48 48 VAL CB C 13 32.41844325 0 . . . . . . . 48 VAL CB . 52145 1 159 . 1 . 1 48 48 VAL N N 15 125.4342991 0 . . . . . . . 48 VAL N . 52145 1 160 . 1 . 1 49 49 GLN H H 1 7.762940807 0 . . . . . . . 49 GLN H . 52145 1 161 . 1 . 1 49 49 GLN C C 13 172.4341315 0 . . . . . . . 49 GLN C . 52145 1 162 . 1 . 1 49 49 GLN CA C 13 55.59726961 0 . . . . . . . 49 GLN CA . 52145 1 163 . 1 . 1 49 49 GLN CB C 13 29.90983428 0 . . . . . . . 49 GLN CB . 52145 1 164 . 1 . 1 49 49 GLN N N 15 120.8679469 0 . . . . . . . 49 GLN N . 52145 1 165 . 1 . 1 50 50 ALA H H 1 9.111846535 0 . . . . . . . 50 ALA H . 52145 1 166 . 1 . 1 50 50 ALA C C 13 174.14919 0 . . . . . . . 50 ALA C . 52145 1 167 . 1 . 1 50 50 ALA CA C 13 52.05923266 0 . . . . . . . 50 ALA CA . 52145 1 168 . 1 . 1 50 50 ALA CB C 13 20.10642521 0.000000238 . . . . . . . 50 ALA CB . 52145 1 169 . 1 . 1 50 50 ALA N N 15 129.0259601 0 . . . . . . . 50 ALA N . 52145 1 170 . 1 . 1 51 51 GLY H H 1 8.592274693 0 . . . . . . . 51 GLY H . 52145 1 171 . 1 . 1 51 51 GLY C C 13 171.9461537 0 . . . . . . . 51 GLY C . 52145 1 172 . 1 . 1 51 51 GLY CA C 13 44.61106901 0 . . . . . . . 51 GLY CA . 52145 1 173 . 1 . 1 51 51 GLY N N 15 113.3574436 0 . . . . . . . 51 GLY N . 52145 1 174 . 1 . 1 52 52 TRP H H 1 8.84635045 0 . . . . . . . 52 TRP H . 52145 1 175 . 1 . 1 52 52 TRP C C 13 176.3372595 0 . . . . . . . 52 TRP C . 52145 1 176 . 1 . 1 52 52 TRP CA C 13 57.87900216 0 . . . . . . . 52 TRP CA . 52145 1 177 . 1 . 1 52 52 TRP CB C 13 29.15674239 0 . . . . . . . 52 TRP CB . 52145 1 178 . 1 . 1 52 52 TRP N N 15 122.5425289 0 . . . . . . . 52 TRP N . 52145 1 179 . 1 . 1 53 53 SER H H 1 7.835316781 0 . . . . . . . 53 SER H . 52145 1 180 . 1 . 1 53 53 SER C C 13 173.9272762 0 . . . . . . . 53 SER C . 52145 1 181 . 1 . 1 53 53 SER CA C 13 55.14354884 0 . . . . . . . 53 SER CA . 52145 1 182 . 1 . 1 53 53 SER CB C 13 63.62345411 0 . . . . . . . 53 SER CB . 52145 1 183 . 1 . 1 53 53 SER N N 15 122.5208047 0 . . . . . . . 53 SER N . 52145 1 184 . 1 . 1 54 54 ASN H H 1 8.744836306 0 . . . . . . . 54 ASN H . 52145 1 185 . 1 . 1 54 54 ASN C C 13 174.9306434 0 . . . . . . . 54 ASN C . 52145 1 186 . 1 . 1 54 54 ASN CA C 13 53.48219076 0.0306581339 . . . . . . . 54 ASN CA . 52145 1 187 . 1 . 1 54 54 ASN CB C 13 38.17905506 0 . . . . . . . 54 ASN CB . 52145 1 188 . 1 . 1 54 54 ASN N N 15 123.7996967 0 . . . . . . . 54 ASN N . 52145 1 189 . 1 . 1 55 55 TYR H H 1 7.601101737 0 . . . . . . . 55 TYR H . 52145 1 190 . 1 . 1 55 55 TYR C C 13 175.3846923 0 . . . . . . . 55 TYR C . 52145 1 191 . 1 . 1 55 55 TYR CA C 13 57.1072173 0 . . . . . . . 55 TYR CA . 52145 1 192 . 1 . 1 55 55 TYR N N 15 116.7353673 0 . . . . . . . 55 TYR N . 52145 1 193 . 1 . 1 56 56 GLY H H 1 7.520581073 0 . . . . . . . 56 GLY H . 52145 1 194 . 1 . 1 56 56 GLY C C 13 175.8586286 0 . . . . . . . 56 GLY C . 52145 1 195 . 1 . 1 56 56 GLY CA C 13 45.53131338 0 . . . . . . . 56 GLY CA . 52145 1 196 . 1 . 1 56 56 GLY N N 15 108.3368754 0 . . . . . . . 56 GLY N . 52145 1 197 . 1 . 1 57 57 GLY H H 1 7.634345089 0 . . . . . . . 57 GLY H . 52145 1 198 . 1 . 1 57 57 GLY C C 13 172.7654786 0 . . . . . . . 57 GLY C . 52145 1 199 . 1 . 1 57 57 GLY CA C 13 45.39111862 0 . . . . . . . 57 GLY CA . 52145 1 200 . 1 . 1 57 57 GLY N N 15 105.1928498 0 . . . . . . . 57 GLY N . 52145 1 201 . 1 . 1 58 58 GLY H H 1 8.261870538 0 . . . . . . . 58 GLY H . 52145 1 202 . 1 . 1 58 58 GLY C C 13 173.9928993 0 . . . . . . . 58 GLY C . 52145 1 203 . 1 . 1 58 58 GLY CA C 13 44.91307713 0 . . . . . . . 58 GLY CA . 52145 1 204 . 1 . 1 58 58 GLY N N 15 108.7448521 0 . . . . . . . 58 GLY N . 52145 1 205 . 1 . 1 59 59 ASN H H 1 8.499292397 0 . . . . . . . 59 ASN H . 52145 1 206 . 1 . 1 59 59 ASN C C 13 174.9343622 0 . . . . . . . 59 ASN C . 52145 1 207 . 1 . 1 59 59 ASN CA C 13 52.81953606 0 . . . . . . . 59 ASN CA . 52145 1 208 . 1 . 1 59 59 ASN CB C 13 38.63991136 0 . . . . . . . 59 ASN CB . 52145 1 209 . 1 . 1 59 59 ASN N N 15 118.7874234 0 . . . . . . . 59 ASN N . 52145 1 210 . 1 . 1 60 60 GLN H H 1 8.388353662 0 . . . . . . . 60 GLN H . 52145 1 211 . 1 . 1 60 60 GLN C C 13 175.3646359 0 . . . . . . . 60 GLN C . 52145 1 212 . 1 . 1 60 60 GLN CA C 13 56.07070612 0 . . . . . . . 60 GLN CA . 52145 1 213 . 1 . 1 60 60 GLN CB C 13 28.9000008 0 . . . . . . . 60 GLN CB . 52145 1 214 . 1 . 1 60 60 GLN N N 15 120.483376 0 . . . . . . . 60 GLN N . 52145 1 215 . 1 . 1 61 61 VAL H H 1 7.23889106 0 . . . . . . . 61 VAL H . 52145 1 216 . 1 . 1 61 61 VAL C C 13 174.3054807 0 . . . . . . . 61 VAL C . 52145 1 217 . 1 . 1 61 61 VAL CA C 13 60.24822089 0 . . . . . . . 61 VAL CA . 52145 1 218 . 1 . 1 61 61 VAL CB C 13 34.35410368 0 . . . . . . . 61 VAL CB . 52145 1 219 . 1 . 1 61 61 VAL N N 15 120.4465734 0 . . . . . . . 61 VAL N . 52145 1 220 . 1 . 1 62 62 THR H H 1 9.244008843 0 . . . . . . . 62 THR H . 52145 1 221 . 1 . 1 62 62 THR C C 13 174.7743527 0 . . . . . . . 62 THR C . 52145 1 222 . 1 . 1 62 62 THR CA C 13 60.77361548 0 . . . . . . . 62 THR CA . 52145 1 223 . 1 . 1 62 62 THR CB C 13 69.64145139 0 . . . . . . . 62 THR CB . 52145 1 224 . 1 . 1 62 62 THR N N 15 122.8208992 0 . . . . . . . 62 THR N . 52145 1 225 . 1 . 1 63 63 ILE H H 1 9.755017819 0 . . . . . . . 63 ILE H . 52145 1 226 . 1 . 1 63 63 ILE C C 13 174.4608147 0 . . . . . . . 63 ILE C . 52145 1 227 . 1 . 1 63 63 ILE CA C 13 59.24672881 0 . . . . . . . 63 ILE CA . 52145 1 228 . 1 . 1 63 63 ILE CB C 13 42.83400895 0 . . . . . . . 63 ILE CB . 52145 1 229 . 1 . 1 63 63 ILE N N 15 128.378042 0 . . . . . . . 63 ILE N . 52145 1 230 . 1 . 1 64 64 LYS H H 1 9.383909519 0 . . . . . . . 64 LYS H . 52145 1 231 . 1 . 1 64 64 LYS C C 13 176.3429355 0 . . . . . . . 64 LYS C . 52145 1 232 . 1 . 1 64 64 LYS CA C 13 54.41760098 0 . . . . . . . 64 LYS CA . 52145 1 233 . 1 . 1 64 64 LYS CB C 13 34.62764901 0 . . . . . . . 64 LYS CB . 52145 1 234 . 1 . 1 64 64 LYS N N 15 129.629082 0 . . . . . . . 64 LYS N . 52145 1 235 . 1 . 1 65 65 GLU H H 1 8.487002981 0 . . . . . . . 65 GLU H . 52145 1 236 . 1 . 1 65 65 GLU C C 13 177.2750035 0 . . . . . . . 65 GLU C . 52145 1 237 . 1 . 1 65 65 GLU CA C 13 56.96711764 0 . . . . . . . 65 GLU CA . 52145 1 238 . 1 . 1 65 65 GLU CB C 13 28.3361064 0 . . . . . . . 65 GLU CB . 52145 1 239 . 1 . 1 65 65 GLU N N 15 129.1404488 0 . . . . . . . 65 GLU N . 52145 1 240 . 1 . 1 66 66 ALA H H 1 8.194282082 0 . . . . . . . 66 ALA H . 52145 1 241 . 1 . 1 66 66 ALA C C 13 177.5875849 0 . . . . . . . 66 ALA C . 52145 1 242 . 1 . 1 66 66 ALA CA C 13 53.22873153 0 . . . . . . . 66 ALA CA . 52145 1 243 . 1 . 1 66 66 ALA CB C 13 18.76201981 0 . . . . . . . 66 ALA CB . 52145 1 244 . 1 . 1 66 66 ALA N N 15 126.2742522 0 . . . . . . . 66 ALA N . 52145 1 245 . 1 . 1 67 67 ASN H H 1 8.789140877 0 . . . . . . . 67 ASN H . 52145 1 246 . 1 . 1 67 67 ASN C C 13 173.8366087 0 . . . . . . . 67 ASN C . 52145 1 247 . 1 . 1 67 67 ASN CA C 13 53.34896729 0 . . . . . . . 67 ASN CA . 52145 1 248 . 1 . 1 67 67 ASN CB C 13 37.63664766 0 . . . . . . . 67 ASN CB . 52145 1 249 . 1 . 1 67 67 ASN N N 15 115.2169162 0 . . . . . . . 67 ASN N . 52145 1 250 . 1 . 1 68 68 SER H H 1 7.624668656 0 . . . . . . . 68 SER H . 52145 1 251 . 1 . 1 68 68 SER C C 13 172.0756842 0 . . . . . . . 68 SER C . 52145 1 252 . 1 . 1 68 68 SER CA C 13 57.60545682 0 . . . . . . . 68 SER CA . 52145 1 253 . 1 . 1 68 68 SER CB C 13 66.08536209 0 . . . . . . . 68 SER CB . 52145 1 254 . 1 . 1 68 68 SER N N 15 111.7212307 0 . . . . . . . 68 SER N . 52145 1 255 . 1 . 1 69 69 ASN H H 1 8.393114062 0 . . . . . . . 69 ASN H . 52145 1 256 . 1 . 1 69 69 ASN C C 13 173.2114459 0 . . . . . . . 69 ASN C . 52145 1 257 . 1 . 1 69 69 ASN CA C 13 51.39210413 0 . . . . . . . 69 ASN CA . 52145 1 258 . 1 . 1 69 69 ASN CB C 13 37.80754101 0 . . . . . . . 69 ASN CB . 52145 1 259 . 1 . 1 69 69 ASN N N 15 118.9774635 0 . . . . . . . 69 ASN N . 52145 1 260 . 1 . 1 70 70 ASN H H 1 7.760602181 0 . . . . . . . 70 ASN H . 52145 1 261 . 1 . 1 70 70 ASN C C 13 176.0227206 0 . . . . . . . 70 ASN C . 52145 1 262 . 1 . 1 70 70 ASN CA C 13 51.5962999 0 . . . . . . . 70 ASN CA . 52145 1 263 . 1 . 1 70 70 ASN CB C 13 40.55514299 0 . . . . . . . 70 ASN CB . 52145 1 264 . 1 . 1 70 70 ASN N N 15 115.7757512 0 . . . . . . . 70 ASN N . 52145 1 265 . 1 . 1 71 71 TYR H H 1 9.24902516 0 . . . . . . . 71 TYR H . 52145 1 266 . 1 . 1 71 71 TYR C C 13 174.1309036 0 . . . . . . . 71 TYR C . 52145 1 267 . 1 . 1 71 71 TYR CA C 13 55.82651722 0 . . . . . . . 71 TYR CA . 52145 1 268 . 1 . 1 71 71 TYR CB C 13 43.35483985 0 . . . . . . . 71 TYR CB . 52145 1 269 . 1 . 1 71 71 TYR N N 15 117.4270907 0 . . . . . . . 71 TYR N . 52145 1 270 . 1 . 1 72 72 GLN H H 1 9.582283005 0 . . . . . . . 72 GLN H . 52145 1 271 . 1 . 1 72 72 GLN C C 13 175.5598351 0 . . . . . . . 72 GLN C . 52145 1 272 . 1 . 1 72 72 GLN CA C 13 52.9551862 0 . . . . . . . 72 GLN CA . 52145 1 273 . 1 . 1 72 72 GLN CB C 13 32.98637703 0 . . . . . . . 72 GLN CB . 52145 1 274 . 1 . 1 72 72 GLN N N 15 118.3216661 0 . . . . . . . 72 GLN N . 52145 1 275 . 1 . 1 82 82 VAL H H 1 8.151351556 0 . . . . . . . 82 VAL H . 52145 1 276 . 1 . 1 82 82 VAL C C 13 175.7118742 0.0002225884844 . . . . . . . 82 VAL C . 52145 1 277 . 1 . 1 82 82 VAL CA C 13 61.98218212 0 . . . . . . . 82 VAL CA . 52145 1 278 . 1 . 1 82 82 VAL CB C 13 32.7128317 0 . . . . . . . 82 VAL CB . 52145 1 279 . 1 . 1 82 82 VAL N N 15 123.3775946 0 . . . . . . . 82 VAL N . 52145 1 280 . 1 . 1 83 83 SER H H 1 8.50632169 0 . . . . . . . 83 SER H . 52145 1 281 . 1 . 1 83 83 SER C C 13 174.1393684 0.009821584676 . . . . . . . 83 SER C . 52145 1 282 . 1 . 1 83 83 SER CA C 13 57.72504911 0 . . . . . . . 83 SER CA . 52145 1 283 . 1 . 1 83 83 SER CB C 13 63.69994335 0 . . . . . . . 83 SER CB . 52145 1 284 . 1 . 1 83 83 SER N N 15 120.3226538 0 . . . . . . . 83 SER N . 52145 1 285 . 1 . 1 84 84 ALA H H 1 8.478487167 0 . . . . . . . 84 ALA H . 52145 1 286 . 1 . 1 84 84 ALA C C 13 178.1421355 0 . . . . . . . 84 ALA C . 52145 1 287 . 1 . 1 84 84 ALA CA C 13 52.66098598 0 . . . . . . . 84 ALA CA . 52145 1 288 . 1 . 1 84 84 ALA CB C 13 18.94018422 0 . . . . . . . 84 ALA CB . 52145 1 289 . 1 . 1 84 84 ALA N N 15 126.6829803 0 . . . . . . . 84 ALA N . 52145 1 290 . 1 . 1 85 85 GLY H H 1 8.350997619 0 . . . . . . . 85 GLY H . 52145 1 291 . 1 . 1 85 85 GLY C C 13 173.9537838 0 . . . . . . . 85 GLY C . 52145 1 292 . 1 . 1 85 85 GLY CA C 13 45.28840215 0 . . . . . . . 85 GLY CA . 52145 1 293 . 1 . 1 85 85 GLY N N 15 107.7657166 0 . . . . . . . 85 GLY N . 52145 1 294 . 1 . 1 86 86 ASP H H 1 8.070092865 0 . . . . . . . 86 ASP H . 52145 1 295 . 1 . 1 86 86 ASP C C 13 176.3219741 0 . . . . . . . 86 ASP C . 52145 1 296 . 1 . 1 86 86 ASP CA C 13 54.29561472 0 . . . . . . . 86 ASP CA . 52145 1 297 . 1 . 1 86 86 ASP CB C 13 40.96045485 0 . . . . . . . 86 ASP CB . 52145 1 298 . 1 . 1 86 86 ASP N N 15 120.3702075 0 . . . . . . . 86 ASP N . 52145 1 299 . 1 . 1 87 87 LYS H H 1 8.186144126 0 . . . . . . . 87 LYS H . 52145 1 300 . 1 . 1 87 87 LYS C C 13 176.4935501 0 . . . . . . . 87 LYS C . 52145 1 301 . 1 . 1 87 87 LYS CA C 13 56.19866911 0 . . . . . . . 87 LYS CA . 52145 1 302 . 1 . 1 87 87 LYS CB C 13 32.60854708 0 . . . . . . . 87 LYS CB . 52145 1 303 . 1 . 1 87 87 LYS N N 15 121.036345 0 . . . . . . . 87 LYS N . 52145 1 304 . 1 . 1 88 88 VAL H H 1 8.030436629 0 . . . . . . . 88 VAL H . 52145 1 305 . 1 . 1 88 88 VAL C C 13 175.9803866 0.03434908704 . . . . . . . 88 VAL C . 52145 1 306 . 1 . 1 88 88 VAL CA C 13 62.28955374 0 . . . . . . . 88 VAL CA . 52145 1 307 . 1 . 1 88 88 VAL CB C 13 32.43928637 0 . . . . . . . 88 VAL CB . 52145 1 308 . 1 . 1 88 88 VAL N N 15 121.1510586 0 . . . . . . . 88 VAL N . 52145 1 309 . 1 . 1 89 89 LYS H H 1 8.475522311 0 . . . . . . . 89 LYS H . 52145 1 310 . 1 . 1 89 89 LYS C C 13 175.0890322 0 . . . . . . . 89 LYS C . 52145 1 311 . 1 . 1 89 89 LYS CA C 13 55.21901586 0 . . . . . . . 89 LYS CA . 52145 1 312 . 1 . 1 89 89 LYS CB C 13 29.28476467 0 . . . . . . . 89 LYS CB . 52145 1 313 . 1 . 1 89 89 LYS N N 15 125.2964579 0 . . . . . . . 89 LYS N . 52145 1 314 . 1 . 1 90 90 ALA H H 1 8.406219306 0 . . . . . . . 90 ALA H . 52145 1 315 . 1 . 1 90 90 ALA C C 13 176.8061315 0 . . . . . . . 90 ALA C . 52145 1 316 . 1 . 1 90 90 ALA CA C 13 52.1595007 0 . . . . . . . 90 ALA CA . 52145 1 317 . 1 . 1 90 90 ALA CB C 13 19.30911047 0 . . . . . . . 90 ALA CB . 52145 1 318 . 1 . 1 90 90 ALA N N 15 126.923769 0 . . . . . . . 90 ALA N . 52145 1 319 . 1 . 1 91 91 GLY H H 1 7.985995929 0 . . . . . . . 91 GLY H . 52145 1 320 . 1 . 1 91 91 GLY C C 13 176.8061315 0 . . . . . . . 91 GLY C . 52145 1 321 . 1 . 1 91 91 GLY CA C 13 45.90469147 0 . . . . . . . 91 GLY CA . 52145 1 322 . 1 . 1 91 91 GLY N N 15 114.9518647 0 . . . . . . . 91 GLY N . 52145 1 323 . 1 . 1 92 92 ASP H H 1 8.382591327 0 . . . . . . . 92 ASP H . 52145 1 324 . 1 . 1 92 92 ASP C C 13 176.7998435 0 . . . . . . . 92 ASP C . 52145 1 325 . 1 . 1 92 92 ASP CA C 13 54.14744095 0 . . . . . . . 92 ASP CA . 52145 1 326 . 1 . 1 92 92 ASP CB C 13 40.38221545 0 . . . . . . . 92 ASP CB . 52145 1 327 . 1 . 1 92 92 ASP N N 15 121.2766026 0 . . . . . . . 92 ASP N . 52145 1 328 . 1 . 1 93 93 GLN H H 1 9.078460695 0 . . . . . . . 93 GLN H . 52145 1 329 . 1 . 1 93 93 GLN C C 13 175.7120968 0 . . . . . . . 93 GLN C . 52145 1 330 . 1 . 1 93 93 GLN CA C 13 57.33191149 0 . . . . . . . 93 GLN CA . 52145 1 331 . 1 . 1 93 93 GLN CB C 13 26.96837974 0 . . . . . . . 93 GLN CB . 52145 1 332 . 1 . 1 93 93 GLN N N 15 122.8230559 0 . . . . . . . 93 GLN N . 52145 1 333 . 1 . 1 94 94 ILE H H 1 8.567765464 0 . . . . . . . 94 ILE H . 52145 1 334 . 1 . 1 94 94 ILE C C 13 175.5558061 0 . . . . . . . 94 ILE C . 52145 1 335 . 1 . 1 94 94 ILE CA C 13 60.7465985 0 . . . . . . . 94 ILE CA . 52145 1 336 . 1 . 1 94 94 ILE CB C 13 39.66097149 0 . . . . . . . 94 ILE CB . 52145 1 337 . 1 . 1 94 94 ILE N N 15 117.2031926 0 . . . . . . . 94 ILE N . 52145 1 338 . 1 . 1 95 95 ALA H H 1 7.426092053 0 . . . . . . . 95 ALA H . 52145 1 339 . 1 . 1 95 95 ALA C C 13 175.3962352 0 . . . . . . . 95 ALA C . 52145 1 340 . 1 . 1 95 95 ALA CA C 13 51.71509379 0 . . . . . . . 95 ALA CA . 52145 1 341 . 1 . 1 95 95 ALA CB C 13 21.82111323 0 . . . . . . . 95 ALA CB . 52145 1 342 . 1 . 1 95 95 ALA N N 15 119.4358832 0 . . . . . . . 95 ALA N . 52145 1 343 . 1 . 1 96 96 TYR H H 1 8.81963657 0 . . . . . . . 96 TYR H . 52145 1 344 . 1 . 1 96 96 TYR C C 13 176.1215899 0 . . . . . . . 96 TYR C . 52145 1 345 . 1 . 1 96 96 TYR CA C 13 57.60545682 0 . . . . . . . 96 TYR CA . 52145 1 346 . 1 . 1 96 96 TYR CB C 13 40.6456463 0 . . . . . . . 96 TYR CB . 52145 1 347 . 1 . 1 96 96 TYR N N 15 119.8124874 0 . . . . . . . 96 TYR N . 52145 1 348 . 1 . 1 97 97 SER H H 1 10.37157701 0 . . . . . . . 97 SER H . 52145 1 349 . 1 . 1 97 97 SER C C 13 173.6862394 0 . . . . . . . 97 SER C . 52145 1 350 . 1 . 1 97 97 SER CA C 13 60.03580807 0 . . . . . . . 97 SER CA . 52145 1 351 . 1 . 1 97 97 SER CB C 13 63.84020369 0 . . . . . . . 97 SER CB . 52145 1 352 . 1 . 1 97 97 SER N N 15 123.9343212 0 . . . . . . . 97 SER N . 52145 1 353 . 1 . 1 98 98 GLY H H 1 9.153907484 0 . . . . . . . 98 GLY H . 52145 1 354 . 1 . 1 98 98 GLY C C 13 172.293379 0.01967715272 . . . . . . . 98 GLY C . 52145 1 355 . 1 . 1 98 98 GLY CA C 13 46.93718891 0 . . . . . . . 98 GLY CA . 52145 1 356 . 1 . 1 98 98 GLY N N 15 111.2174108 0 . . . . . . . 98 GLY N . 52145 1 357 . 1 . 1 101 101 GLY H H 1 8.364387693 0 . . . . . . . 101 GLY H . 52145 1 358 . 1 . 1 101 101 GLY C C 13 173.7422435 0 . . . . . . . 101 GLY C . 52145 1 359 . 1 . 1 101 101 GLY CA C 13 45.05795623 0 . . . . . . . 101 GLY CA . 52145 1 360 . 1 . 1 101 101 GLY N N 15 110.8793634 0 . . . . . . . 101 GLY N . 52145 1 361 . 1 . 1 102 102 ASN H H 1 8.310111729 0 . . . . . . . 102 ASN H . 52145 1 362 . 1 . 1 102 102 ASN C C 13 175.2726827 0 . . . . . . . 102 ASN C . 52145 1 363 . 1 . 1 102 102 ASN CA C 13 52.9551862 0 . . . . . . . 102 ASN CA . 52145 1 364 . 1 . 1 102 102 ASN CB C 13 38.73082898 0 . . . . . . . 102 ASN CB . 52145 1 365 . 1 . 1 102 102 ASN N N 15 118.7867456 0 . . . . . . . 102 ASN N . 52145 1 366 . 1 . 1 103 103 SER H H 1 8.360042146 0 . . . . . . . 103 SER H . 52145 1 367 . 1 . 1 103 103 SER C C 13 174.6130104 0 . . . . . . . 103 SER C . 52145 1 368 . 1 . 1 103 103 SER CA C 13 58.23014693 0 . . . . . . . 103 SER CA . 52145 1 369 . 1 . 1 103 103 SER CB C 13 63.64977457 0 . . . . . . . 103 SER CB . 52145 1 370 . 1 . 1 103 103 SER N N 15 116.3580561 0 . . . . . . . 103 SER N . 52145 1 371 . 1 . 1 104 104 THR H H 1 8.172519327 0 . . . . . . . 104 THR H . 52145 1 372 . 1 . 1 104 104 THR C C 13 173.8110766 0 . . . . . . . 104 THR C . 52145 1 373 . 1 . 1 104 104 THR CA C 13 61.43871235 0 . . . . . . . 104 THR CA . 52145 1 374 . 1 . 1 104 104 THR CB C 13 69.49755495 0 . . . . . . . 104 THR CB . 52145 1 375 . 1 . 1 104 104 THR N N 15 115.5664743 0 . . . . . . . 104 THR N . 52145 1 376 . 1 . 1 105 105 ALA H H 1 8.165698128 0 . . . . . . . 105 ALA H . 52145 1 377 . 1 . 1 105 105 ALA C C 13 175.2372632 0 . . . . . . . 105 ALA C . 52145 1 378 . 1 . 1 105 105 ALA CA C 13 50.4284254 0 . . . . . . . 105 ALA CA . 52145 1 379 . 1 . 1 105 105 ALA CB C 13 17.91822295 0.02316087188 . . . . . . . 105 ALA CB . 52145 1 380 . 1 . 1 105 105 ALA N N 15 127.7609195 0 . . . . . . . 105 ALA N . 52145 1 381 . 1 . 1 110 110 PHE H H 1 9.098019876 0 . . . . . . . 110 PHE H . 52145 1 382 . 1 . 1 110 110 PHE C C 13 172.2651137 0 . . . . . . . 110 PHE C . 52145 1 383 . 1 . 1 110 110 PHE CA C 13 55.65516077 0 . . . . . . . 110 PHE CA . 52145 1 384 . 1 . 1 110 110 PHE CB C 13 41.59674497 0.000000477 . . . . . . . 110 PHE CB . 52145 1 385 . 1 . 1 110 110 PHE N N 15 129.9061835 0 . . . . . . . 110 PHE N . 52145 1 386 . 1 . 1 111 111 GLN H H 1 7.837401825 0 . . . . . . . 111 GLN H . 52145 1 387 . 1 . 1 111 111 GLN C C 13 171.3359578 0 . . . . . . . 111 GLN C . 52145 1 388 . 1 . 1 111 111 GLN CA C 13 52.49496257 0 . . . . . . . 111 GLN CA . 52145 1 389 . 1 . 1 111 111 GLN CB C 13 32.7128317 0 . . . . . . . 111 GLN CB . 52145 1 390 . 1 . 1 111 111 GLN N N 15 128.6573516 0 . . . . . . . 111 GLN N . 52145 1 391 . 1 . 1 112 112 ARG H H 1 9.73317389 0 . . . . . . . 112 ARG H . 52145 1 392 . 1 . 1 112 112 ARG C C 13 173.571147 0 . . . . . . . 112 ARG C . 52145 1 393 . 1 . 1 112 112 ARG CA C 13 54.59645818 0 . . . . . . . 112 ARG CA . 52145 1 394 . 1 . 1 112 112 ARG CB C 13 33.40995121 0 . . . . . . . 112 ARG CB . 52145 1 395 . 1 . 1 112 112 ARG N N 15 129.4949066 0 . . . . . . . 112 ARG N . 52145 1 396 . 1 . 1 113 113 MET H H 1 9.408827765 0 . . . . . . . 113 MET H . 52145 1 397 . 1 . 1 113 113 MET C C 13 173.9935118 0 . . . . . . . 113 MET C . 52145 1 398 . 1 . 1 113 113 MET CA C 13 53.85576455 0 . . . . . . . 113 MET CA . 52145 1 399 . 1 . 1 113 113 MET CB C 13 36.17344557 0.000000477 . . . . . . . 113 MET CB . 52145 1 400 . 1 . 1 113 113 MET N N 15 126.0892006 0 . . . . . . . 113 MET N . 52145 1 401 . 1 . 1 114 114 SER H H 1 8.706490541 0 . . . . . . . 114 SER H . 52145 1 402 . 1 . 1 114 114 SER C C 13 174.6748609 0 . . . . . . . 114 SER C . 52145 1 403 . 1 . 1 114 114 SER CA C 13 56.22794764 0 . . . . . . . 114 SER CA . 52145 1 404 . 1 . 1 114 114 SER CB C 13 64.67995974 0 . . . . . . . 114 SER CB . 52145 1 405 . 1 . 1 114 114 SER N N 15 116.7291098 0 . . . . . . . 114 SER N . 52145 1 406 . 1 . 1 115 115 GLY H H 1 8.331431434 0 . . . . . . . 115 GLY H . 52145 1 407 . 1 . 1 115 115 GLY C C 13 172.8866807 0 . . . . . . . 115 GLY C . 52145 1 408 . 1 . 1 115 115 GLY CA C 13 45.03131502 0 . . . . . . . 115 GLY CA . 52145 1 409 . 1 . 1 115 115 GLY N N 15 111.2440224 0 . . . . . . . 115 GLY N . 52145 1 410 . 1 . 1 116 116 GLY H H 1 6.829243397 0 . . . . . . . 116 GLY H . 52145 1 411 . 1 . 1 116 116 GLY C C 13 168.0538537 0 . . . . . . . 116 GLY C . 52145 1 412 . 1 . 1 116 116 GLY CA C 13 43.10755428 0 . . . . . . . 116 GLY CA . 52145 1 413 . 1 . 1 116 116 GLY N N 15 105.7967718 0 . . . . . . . 116 GLY N . 52145 1 414 . 1 . 1 117 117 ILE H H 1 7.311708108 0 . . . . . . . 117 ILE H . 52145 1 415 . 1 . 1 117 117 ILE C C 13 175.2432247 0 . . . . . . . 117 ILE C . 52145 1 416 . 1 . 1 117 117 ILE CA C 13 60.61445547 0 . . . . . . . 117 ILE CA . 52145 1 417 . 1 . 1 117 117 ILE CB C 13 38.73082898 0 . . . . . . . 117 ILE CB . 52145 1 418 . 1 . 1 117 117 ILE N N 15 114.5876478 0 . . . . . . . 117 ILE N . 52145 1 419 . 1 . 1 118 118 GLY H H 1 7.289967264 0 . . . . . . . 118 GLY H . 52145 1 420 . 1 . 1 118 118 GLY C C 13 174.1163147 0 . . . . . . . 118 GLY C . 52145 1 421 . 1 . 1 118 118 GLY CA C 13 43.38109961 0 . . . . . . . 118 GLY CA . 52145 1 422 . 1 . 1 118 118 GLY N N 15 116.2174359 0 . . . . . . . 118 GLY N . 52145 1 423 . 1 . 1 119 119 ASN H H 1 9.100641715 0 . . . . . . . 119 ASN H . 52145 1 424 . 1 . 1 119 119 ASN C C 13 177.0383774 0.03539761669 . . . . . . . 119 ASN C . 52145 1 425 . 1 . 1 119 119 ASN CA C 13 55.69063951 0 . . . . . . . 119 ASN CA . 52145 1 426 . 1 . 1 119 119 ASN CB C 13 36.26037846 0 . . . . . . . 119 ASN CB . 52145 1 427 . 1 . 1 119 119 ASN N N 15 121.4598527 0 . . . . . . . 119 ASN N . 52145 1 428 . 1 . 1 120 120 GLN H H 1 9.435721325 0 . . . . . . . 120 GLN H . 52145 1 429 . 1 . 1 120 120 GLN C C 13 175.1629434 0 . . . . . . . 120 GLN C . 52145 1 430 . 1 . 1 120 120 GLN CA C 13 57.05836616 0 . . . . . . . 120 GLN CA . 52145 1 431 . 1 . 1 120 120 GLN CB C 13 26.69483441 0 . . . . . . . 120 GLN CB . 52145 1 432 . 1 . 1 120 120 GLN N N 15 118.3077541 0 . . . . . . . 120 GLN N . 52145 1 433 . 1 . 1 121 121 TYR H H 1 7.042036369 0 . . . . . . . 121 TYR H . 52145 1 434 . 1 . 1 121 121 TYR C C 13 175.1245797 0 . . . . . . . 121 TYR C . 52145 1 435 . 1 . 1 121 121 TYR CA C 13 56.23773017 0 . . . . . . . 121 TYR CA . 52145 1 436 . 1 . 1 121 121 TYR CB C 13 39.00437431 0 . . . . . . . 121 TYR CB . 52145 1 437 . 1 . 1 121 121 TYR N N 15 117.8140447 0 . . . . . . . 121 TYR N . 52145 1 438 . 1 . 1 122 122 ALA H H 1 7.390630149 0 . . . . . . . 122 ALA H . 52145 1 439 . 1 . 1 122 122 ALA C C 13 176.3372595 0 . . . . . . . 122 ALA C . 52145 1 440 . 1 . 1 122 122 ALA CA C 13 53.22873153 0 . . . . . . . 122 ALA CA . 52145 1 441 . 1 . 1 122 122 ALA CB C 13 19.94031455 0 . . . . . . . 122 ALA CB . 52145 1 442 . 1 . 1 122 122 ALA N N 15 122.6790794 0 . . . . . . . 122 ALA N . 52145 1 443 . 1 . 1 123 123 VAL H H 1 8.403545386 0 . . . . . . . 123 VAL H . 52145 1 444 . 1 . 1 123 123 VAL C C 13 173.5240273 0 . . . . . . . 123 VAL C . 52145 1 445 . 1 . 1 123 123 VAL CA C 13 57.66801272 0 . . . . . . . 123 VAL CA . 52145 1 446 . 1 . 1 123 123 VAL CB C 13 34.92515744 0 . . . . . . . 123 VAL CB . 52145 1 447 . 1 . 1 123 123 VAL N N 15 114.1133966 0 . . . . . . . 123 VAL N . 52145 1 448 . 1 . 1 124 124 ASP H H 1 8.128488631 0 . . . . . . . 124 ASP H . 52145 1 449 . 1 . 1 124 124 ASP C C 13 176.9624222 0 . . . . . . . 124 ASP C . 52145 1 450 . 1 . 1 124 124 ASP CA C 13 50.40486454 0 . . . . . . . 124 ASP CA . 52145 1 451 . 1 . 1 124 124 ASP CB C 13 41.01588559 0 . . . . . . . 124 ASP CB . 52145 1 452 . 1 . 1 124 124 ASP N N 15 122.007061 0 . . . . . . . 124 ASP N . 52145 1 453 . 1 . 1 126 126 THR H H 1 8.683664253 0 . . . . . . . 126 THR H . 52145 1 454 . 1 . 1 126 126 THR C C 13 176.1809688 0 . . . . . . . 126 THR C . 52145 1 455 . 1 . 1 126 126 THR CA C 13 68.86118114 0 . . . . . . . 126 THR CA . 52145 1 456 . 1 . 1 126 126 THR CB C 13 67.57521787 0 . . . . . . . 126 THR CB . 52145 1 457 . 1 . 1 126 126 THR N N 15 120.8840982 0 . . . . . . . 126 THR N . 52145 1 458 . 1 . 1 127 127 SER H H 1 8.908218236 0 . . . . . . . 127 SER H . 52145 1 459 . 1 . 1 127 127 SER C C 13 176.4786243 0 . . . . . . . 127 SER C . 52145 1 460 . 1 . 1 127 127 SER CA C 13 60.91926487 0 . . . . . . . 127 SER CA . 52145 1 461 . 1 . 1 127 127 SER CB C 13 62.20051394 0 . . . . . . . 127 SER CB . 52145 1 462 . 1 . 1 127 127 SER N N 15 116.3128608 0 . . . . . . . 127 SER N . 52145 1 463 . 1 . 1 128 128 TYR H H 1 7.645485328 0 . . . . . . . 128 TYR H . 52145 1 464 . 1 . 1 128 128 TYR C C 13 177.7438755 0 . . . . . . . 128 TYR C . 52145 1 465 . 1 . 1 128 128 TYR CA C 13 61.0415891 0 . . . . . . . 128 TYR CA . 52145 1 466 . 1 . 1 128 128 TYR CB C 13 38.45728365 0 . . . . . . . 128 TYR CB . 52145 1 467 . 1 . 1 128 128 TYR N N 15 124.412008 0 . . . . . . . 128 TYR N . 52145 1 468 . 1 . 1 129 129 LEU H H 1 7.940838984 0 . . . . . . . 129 LEU H . 52145 1 469 . 1 . 1 129 129 LEU CA C 13 57.60557598 0 . . . . . . . 129 LEU CA . 52145 1 470 . 1 . 1 129 129 LEU CB C 13 33.53346769 0 . . . . . . . 129 LEU CB . 52145 1 471 . 1 . 1 129 129 LEU N N 15 130.8225991 0 . . . . . . . 129 LEU N . 52145 1 472 . 1 . 1 130 130 GLN H H 1 8.276225191 0 . . . . . . . 130 GLN H . 52145 1 473 . 1 . 1 130 130 GLN C C 13 174.4589727 0 . . . . . . . 130 GLN C . 52145 1 474 . 1 . 1 130 130 GLN CA C 13 55.5519429 0 . . . . . . . 130 GLN CA . 52145 1 475 . 1 . 1 130 130 GLN CB C 13 29.29007489 0 . . . . . . . 130 GLN CB . 52145 1 476 . 1 . 1 130 130 GLN N N 15 120.5773535 0 . . . . . . . 130 GLN N . 52145 1 477 . 1 . 1 131 131 SER H H 1 8.514347761 0 . . . . . . . 131 SER H . 52145 1 478 . 1 . 1 131 131 SER C C 13 173.2901614 0 . . . . . . . 131 SER C . 52145 1 479 . 1 . 1 131 131 SER CA C 13 58.11218395 0 . . . . . . . 131 SER CA . 52145 1 480 . 1 . 1 131 131 SER CB C 13 63.69912467 0 . . . . . . . 131 SER CB . 52145 1 481 . 1 . 1 131 131 SER N N 15 119.0684743 0 . . . . . . . 131 SER N . 52145 1 482 . 1 . 1 132 132 ARG H H 1 8.040804199 0 . . . . . . . 132 ARG H . 52145 1 483 . 1 . 1 132 132 ARG C C 13 180.8696891 0 . . . . . . . 132 ARG C . 52145 1 484 . 1 . 1 132 132 ARG CA C 13 57.36241361 0 . . . . . . . 132 ARG CA . 52145 1 485 . 1 . 1 132 132 ARG CB C 13 31.34510504 0 . . . . . . . 132 ARG CB . 52145 1 486 . 1 . 1 132 132 ARG N N 15 127.9488358 0 . . . . . . . 132 ARG N . 52145 1 stop_ save_