data_50950 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50950 _Entry.Title ; MoPrP(89-230)_G4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-20 _Entry.Accession_date 2021-05-20 _Entry.Last_release_date 2021-05-21 _Entry.Original_release_date 2021-05-21 _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 solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Solid state NMR data of MoPrP(89-230) fibrils, prepared in 4M GdnHCl, 50mM phosphate buffer, pH 6.5' _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 Jekabs Fridmanis . . . 0000-0002-0116-5208 50950 2 Kristaps Jaudzems . . . 0000-0003-3922-2447 50950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 194 50950 '15N chemical shifts' 49 50950 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 1 . . 2021-09-16 . original BMRB . 50950 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50950 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34502545 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Aggregation Condition-Structure Relationship of Mouse Prion Protein Fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 22 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 9635 _Citation.Page_last 9635 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jekabs Fridmanis . . . . 50950 1 2 Zigmantas Toleikis . . . . 50950 1 3 Tomas Sneideris . . . . 50950 1 4 Mantas Ziaunys . . . . 50950 1 5 Raitis Bobrovs . . . . 50950 1 6 Vytautas Smirnovas . . . . 50950 1 7 Kristaps Jaudzems . . . . 50950 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amyloid, prion protein, fibril structure, aggregation conditions' 50950 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50950 _Assembly.ID 1 _Assembly.Name 'MoPrP(89-230) G2 fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 MoPrP(89-230) 1 $entity_1 . . yes denatured no no . . . 50950 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 92 92 SG . 1 . 1 CYS 127 127 SG . . . . . . . . . . . . 50950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50950 _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 ; GSGQGGGTHNQWNKPSKPKT NLKHVAGAAAAGAVVGGLGG YMLGSAMSRPMIHFGNDWED RYYRENMYRYPNQVYYRPVD QYSNQNNFVHDCVNITIKQH TVTTTTKGENFTETDVKMME RVVEQMCVTQYQKESQAYYD GRRS ; _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 144 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . GLY . 50950 1 2 . SER . 50950 1 3 . GLY . 50950 1 4 . GLN . 50950 1 5 . GLY . 50950 1 6 . GLY . 50950 1 7 . GLY . 50950 1 8 . THR . 50950 1 9 . HIS . 50950 1 10 . ASN . 50950 1 11 . GLN . 50950 1 12 . TRP . 50950 1 13 . ASN . 50950 1 14 . LYS . 50950 1 15 . PRO . 50950 1 16 . SER . 50950 1 17 . LYS . 50950 1 18 . PRO . 50950 1 19 . LYS . 50950 1 20 . THR . 50950 1 21 . ASN . 50950 1 22 . LEU . 50950 1 23 . LYS . 50950 1 24 . HIS . 50950 1 25 . VAL . 50950 1 26 . ALA . 50950 1 27 . GLY . 50950 1 28 . ALA . 50950 1 29 . ALA . 50950 1 30 . ALA . 50950 1 31 . ALA . 50950 1 32 . GLY . 50950 1 33 . ALA . 50950 1 34 . VAL . 50950 1 35 . VAL . 50950 1 36 . GLY . 50950 1 37 . GLY . 50950 1 38 . LEU . 50950 1 39 . GLY . 50950 1 40 . GLY . 50950 1 41 . TYR . 50950 1 42 . MET . 50950 1 43 . LEU . 50950 1 44 . GLY . 50950 1 45 . SER . 50950 1 46 . ALA . 50950 1 47 . MET . 50950 1 48 . SER . 50950 1 49 . ARG . 50950 1 50 . PRO . 50950 1 51 . MET . 50950 1 52 . ILE . 50950 1 53 . HIS . 50950 1 54 . PHE . 50950 1 55 . GLY . 50950 1 56 . ASN . 50950 1 57 . ASP . 50950 1 58 . TRP . 50950 1 59 . GLU . 50950 1 60 . ASP . 50950 1 61 . ARG . 50950 1 62 . TYR . 50950 1 63 . TYR . 50950 1 64 . ARG . 50950 1 65 . GLU . 50950 1 66 . ASN . 50950 1 67 . MET . 50950 1 68 . TYR . 50950 1 69 . ARG . 50950 1 70 . TYR . 50950 1 71 . PRO . 50950 1 72 . ASN . 50950 1 73 . GLN . 50950 1 74 . VAL . 50950 1 75 . TYR . 50950 1 76 . TYR . 50950 1 77 . ARG . 50950 1 78 . PRO . 50950 1 79 . VAL . 50950 1 80 . ASP . 50950 1 81 . GLN . 50950 1 82 . TYR . 50950 1 83 . SER . 50950 1 84 . ASN . 50950 1 85 . GLN . 50950 1 86 . ASN . 50950 1 87 . ASN . 50950 1 88 . PHE . 50950 1 89 . VAL . 50950 1 90 . HIS . 50950 1 91 . ASP . 50950 1 92 . CYS . 50950 1 93 . VAL . 50950 1 94 . ASN . 50950 1 95 . ILE . 50950 1 96 . THR . 50950 1 97 . ILE . 50950 1 98 . LYS . 50950 1 99 . GLN . 50950 1 100 . HIS . 50950 1 101 . THR . 50950 1 102 . VAL . 50950 1 103 . THR . 50950 1 104 . THR . 50950 1 105 . THR . 50950 1 106 . THR . 50950 1 107 . LYS . 50950 1 108 . GLY . 50950 1 109 . GLU . 50950 1 110 . ASN . 50950 1 111 . PHE . 50950 1 112 . THR . 50950 1 113 . GLU . 50950 1 114 . THR . 50950 1 115 . ASP . 50950 1 116 . VAL . 50950 1 117 . LYS . 50950 1 118 . MET . 50950 1 119 . MET . 50950 1 120 . GLU . 50950 1 121 . ARG . 50950 1 122 . VAL . 50950 1 123 . VAL . 50950 1 124 . GLU . 50950 1 125 . GLN . 50950 1 126 . MET . 50950 1 127 . CYS . 50950 1 128 . VAL . 50950 1 129 . THR . 50950 1 130 . GLN . 50950 1 131 . TYR . 50950 1 132 . GLN . 50950 1 133 . LYS . 50950 1 134 . GLU . 50950 1 135 . SER . 50950 1 136 . GLN . 50950 1 137 . ALA . 50950 1 138 . TYR . 50950 1 139 . TYR . 50950 1 140 . ASP . 50950 1 141 . GLY . 50950 1 142 . ARG . 50950 1 143 . ARG . 50950 1 144 . SER . 50950 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50950 1 . SER 2 2 50950 1 . GLY 3 3 50950 1 . GLN 4 4 50950 1 . GLY 5 5 50950 1 . GLY 6 6 50950 1 . GLY 7 7 50950 1 . THR 8 8 50950 1 . HIS 9 9 50950 1 . ASN 10 10 50950 1 . GLN 11 11 50950 1 . TRP 12 12 50950 1 . ASN 13 13 50950 1 . LYS 14 14 50950 1 . PRO 15 15 50950 1 . SER 16 16 50950 1 . LYS 17 17 50950 1 . PRO 18 18 50950 1 . LYS 19 19 50950 1 . THR 20 20 50950 1 . ASN 21 21 50950 1 . LEU 22 22 50950 1 . LYS 23 23 50950 1 . HIS 24 24 50950 1 . VAL 25 25 50950 1 . ALA 26 26 50950 1 . GLY 27 27 50950 1 . ALA 28 28 50950 1 . ALA 29 29 50950 1 . ALA 30 30 50950 1 . ALA 31 31 50950 1 . GLY 32 32 50950 1 . ALA 33 33 50950 1 . VAL 34 34 50950 1 . VAL 35 35 50950 1 . GLY 36 36 50950 1 . GLY 37 37 50950 1 . LEU 38 38 50950 1 . GLY 39 39 50950 1 . GLY 40 40 50950 1 . TYR 41 41 50950 1 . MET 42 42 50950 1 . LEU 43 43 50950 1 . GLY 44 44 50950 1 . SER 45 45 50950 1 . ALA 46 46 50950 1 . MET 47 47 50950 1 . SER 48 48 50950 1 . ARG 49 49 50950 1 . PRO 50 50 50950 1 . MET 51 51 50950 1 . ILE 52 52 50950 1 . HIS 53 53 50950 1 . PHE 54 54 50950 1 . GLY 55 55 50950 1 . ASN 56 56 50950 1 . ASP 57 57 50950 1 . TRP 58 58 50950 1 . GLU 59 59 50950 1 . ASP 60 60 50950 1 . ARG 61 61 50950 1 . TYR 62 62 50950 1 . TYR 63 63 50950 1 . ARG 64 64 50950 1 . GLU 65 65 50950 1 . ASN 66 66 50950 1 . MET 67 67 50950 1 . TYR 68 68 50950 1 . ARG 69 69 50950 1 . TYR 70 70 50950 1 . PRO 71 71 50950 1 . ASN 72 72 50950 1 . GLN 73 73 50950 1 . VAL 74 74 50950 1 . TYR 75 75 50950 1 . TYR 76 76 50950 1 . ARG 77 77 50950 1 . PRO 78 78 50950 1 . VAL 79 79 50950 1 . ASP 80 80 50950 1 . GLN 81 81 50950 1 . TYR 82 82 50950 1 . SER 83 83 50950 1 . ASN 84 84 50950 1 . GLN 85 85 50950 1 . ASN 86 86 50950 1 . ASN 87 87 50950 1 . PHE 88 88 50950 1 . VAL 89 89 50950 1 . HIS 90 90 50950 1 . ASP 91 91 50950 1 . CYS 92 92 50950 1 . VAL 93 93 50950 1 . ASN 94 94 50950 1 . ILE 95 95 50950 1 . THR 96 96 50950 1 . ILE 97 97 50950 1 . LYS 98 98 50950 1 . GLN 99 99 50950 1 . HIS 100 100 50950 1 . THR 101 101 50950 1 . VAL 102 102 50950 1 . THR 103 103 50950 1 . THR 104 104 50950 1 . THR 105 105 50950 1 . THR 106 106 50950 1 . LYS 107 107 50950 1 . GLY 108 108 50950 1 . GLU 109 109 50950 1 . ASN 110 110 50950 1 . PHE 111 111 50950 1 . THR 112 112 50950 1 . GLU 113 113 50950 1 . THR 114 114 50950 1 . ASP 115 115 50950 1 . VAL 116 116 50950 1 . LYS 117 117 50950 1 . MET 118 118 50950 1 . MET 119 119 50950 1 . GLU 120 120 50950 1 . ARG 121 121 50950 1 . VAL 122 122 50950 1 . VAL 123 123 50950 1 . GLU 124 124 50950 1 . GLN 125 125 50950 1 . MET 126 126 50950 1 . CYS 127 127 50950 1 . VAL 128 128 50950 1 . THR 129 129 50950 1 . GLN 130 130 50950 1 . TYR 131 131 50950 1 . GLN 132 132 50950 1 . LYS 133 133 50950 1 . GLU 134 134 50950 1 . SER 135 135 50950 1 . GLN 136 136 50950 1 . ALA 137 137 50950 1 . TYR 138 138 50950 1 . TYR 139 139 50950 1 . ASP 140 140 50950 1 . GLY 141 141 50950 1 . ARG 142 142 50950 1 . ARG 143 143 50950 1 . SER 144 144 50950 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 50950 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . PRIO_MOUSE . 50950 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 50950 _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 . . pRSETB . . . 50950 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50950 _Sample.ID 1 _Sample.Name MoPrP(89-230)_G4 _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 MoPrP(89-230) '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 20 . . mg 5 . . . 50950 1 2 'Guanidinium chloride' 'natural abundance' . . . . . . 4 . . M 0.005 . . . 50950 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 50950 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 50950 _Sample_condition_list.ID 1 _Sample_condition_list.Name G4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 50950 1 pressure 1 . atm 50950 1 temperature 273 . K 50950 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50950 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID assignment . 50950 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50950 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Spectra acquisition' . 50950 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50950 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50950 _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 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 2 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 3 CANCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 4 CONCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 5 DARR no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 6 '2D ChhC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 7 '2D NhhC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 8 '2D 13C-detected NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 1 9 '2D 13C-detected NCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50950 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 50950 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name G4 _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 adamantane 'methyl carbons' . . . . ppm 38.5 external direct 1 . . . . . 50950 1 N 15 adamantane 'methyl carbons' . . . . ppm 38.5 external direct . . . . . . 50950 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 50950 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name G4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D NCACX' . . . 50950 1 2 '3D NCOCX' . . . 50950 1 3 CANCO . . . 50950 1 4 CONCA . . . 50950 1 5 DARR . . . 50950 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 . . 50950 1 2 $software_2 . . 50950 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 78 78 PRO C C 13 174.91 0.3 . 1 . . . . . 78 PRO C . 50950 1 2 . 1 . 1 78 78 PRO CA C 13 62.81 0.3 . 1 . . . . . 78 PRO CA . 50950 1 3 . 1 . 1 78 78 PRO CB C 13 32.11 0.3 . 1 . . . . . 78 PRO CB . 50950 1 4 . 1 . 1 78 78 PRO CG C 13 27.162 0.3 . 1 . . . . . 78 PRO CG . 50950 1 5 . 1 . 1 78 78 PRO CD C 13 49.779 0.3 . 1 . . . . . 78 PRO CD . 50950 1 6 . 1 . 1 79 79 VAL C C 13 173.71 0.3 . 1 . . . . . 79 VAL C . 50950 1 7 . 1 . 1 79 79 VAL CA C 13 61.304 0.3 . 1 . . . . . 79 VAL CA . 50950 1 8 . 1 . 1 79 79 VAL CB C 13 34.609 0.3 . 1 . . . . . 79 VAL CB . 50950 1 9 . 1 . 1 79 79 VAL CG1 C 13 19.503 0.3 . 1 . . . . . 79 VAL CG1 . 50950 1 10 . 1 . 1 79 79 VAL CG2 C 13 20.686 0.3 . 1 . . . . . 79 VAL CG2 . 50950 1 11 . 1 . 1 79 79 VAL N N 15 119.049 0.3 . 1 . . . . . 79 VAL N . 50950 1 12 . 1 . 1 80 80 ASP C C 13 174.33 0.3 . 1 . . . . . 80 ASP C . 50950 1 13 . 1 . 1 80 80 ASP CA C 13 52.586 0.3 . 1 . . . . . 80 ASP CA . 50950 1 14 . 1 . 1 80 80 ASP CB C 13 43.368 0.3 . 1 . . . . . 80 ASP CB . 50950 1 15 . 1 . 1 80 80 ASP CG C 13 180.62 0.3 . 1 . . . . . 80 ASP CG . 50950 1 16 . 1 . 1 80 80 ASP N N 15 126.899 0.3 . 1 . . . . . 80 ASP N . 50950 1 17 . 1 . 1 81 81 GLN C C 13 174.57 0.3 . 1 . . . . . 81 GLN C . 50950 1 18 . 1 . 1 81 81 GLN CA C 13 54.743 0.3 . 1 . . . . . 81 GLN CA . 50950 1 19 . 1 . 1 81 81 GLN CB C 13 33.344 0.3 . 1 . . . . . 81 GLN CB . 50950 1 20 . 1 . 1 81 81 GLN CD C 13 177.869 0.3 . 1 . . . . . 81 GLN CD . 50950 1 21 . 1 . 1 81 81 GLN N N 15 118.475 0.3 . 1 . . . . . 81 GLN N . 50950 1 22 . 1 . 1 81 81 GLN NE2 N 15 104.5 0.3 . 1 . . . . . 81 GLN NE2 . 50950 1 23 . 1 . 1 82 82 TYR C C 13 173.74 0.3 . 1 . . . . . 82 TYR C . 50950 1 24 . 1 . 1 82 82 TYR CA C 13 56.523 0.3 . 1 . . . . . 82 TYR CA . 50950 1 25 . 1 . 1 82 82 TYR CB C 13 41.578 0.3 . 1 . . . . . 82 TYR CB . 50950 1 26 . 1 . 1 82 82 TYR CG C 13 128.314 0.3 . 1 . . . . . 82 TYR CG . 50950 1 27 . 1 . 1 82 82 TYR CD1 C 13 132.814 0.3 . 1 . . . . . 82 TYR CD1 . 50950 1 28 . 1 . 1 82 82 TYR CE1 C 13 117.706 0.3 . 1 . . . . . 82 TYR CE1 . 50950 1 29 . 1 . 1 82 82 TYR CZ C 13 156.245 0.3 . 1 . . . . . 82 TYR CZ . 50950 1 30 . 1 . 1 82 82 TYR N N 15 125.11 0.3 . 1 . . . . . 82 TYR N . 50950 1 31 . 1 . 1 83 83 SER C C 13 171.78 0.3 . 1 . . . . . 83 SER C . 50950 1 32 . 1 . 1 83 83 SER CA C 13 56.523 0.3 . 1 . . . . . 83 SER CA . 50950 1 33 . 1 . 1 83 83 SER CB C 13 64.407 0.3 . 1 . . . . . 83 SER CB . 50950 1 34 . 1 . 1 83 83 SER N N 15 123.956 0.3 . 1 . . . . . 83 SER N . 50950 1 35 . 1 . 1 84 84 ASN C C 13 176.13 0.3 . 1 . . . . . 84 ASN C . 50950 1 36 . 1 . 1 84 84 ASN CA C 13 51.669 0.3 . 1 . . . . . 84 ASN CA . 50950 1 37 . 1 . 1 84 84 ASN CB C 13 42.559 0.3 . 1 . . . . . 84 ASN CB . 50950 1 38 . 1 . 1 84 84 ASN CG C 13 176.01 0.3 . 1 . . . . . 84 ASN CG . 50950 1 39 . 1 . 1 84 84 ASN N N 15 119.172 0.3 . 1 . . . . . 84 ASN N . 50950 1 40 . 1 . 1 84 84 ASN ND2 N 15 110.58 0.3 . 1 . . . . . 84 ASN ND2 . 50950 1 41 . 1 . 1 85 85 GLN C C 13 173.4 0.3 . 1 . . . . . 85 GLN C . 50950 1 42 . 1 . 1 85 85 GLN CA C 13 54.943 0.3 . 1 . . . . . 85 GLN CA . 50950 1 43 . 1 . 1 85 85 GLN CB C 13 32.833 0.3 . 1 . . . . . 85 GLN CB . 50950 1 44 . 1 . 1 85 85 GLN CG C 13 33.945 0.3 . 1 . . . . . 85 GLN CG . 50950 1 45 . 1 . 1 85 85 GLN CD C 13 178.751 0.3 . 1 . . . . . 85 GLN CD . 50950 1 46 . 1 . 1 85 85 GLN N N 15 126.257 0.3 . 1 . . . . . 85 GLN N . 50950 1 47 . 1 . 1 85 85 GLN NE2 N 15 111.37 0.3 . 1 . . . . . 85 GLN NE2 . 50950 1 48 . 1 . 1 86 86 ASN C C 13 172.37 0.3 . 1 . . . . . 86 ASN C . 50950 1 49 . 1 . 1 86 86 ASN CA C 13 52.316 0.3 . 1 . . . . . 86 ASN CA . 50950 1 50 . 1 . 1 86 86 ASN CB C 13 41.229 0.3 . 1 . . . . . 86 ASN CB . 50950 1 51 . 1 . 1 86 86 ASN CG C 13 173.98 0.3 . 1 . . . . . 86 ASN CG . 50950 1 52 . 1 . 1 86 86 ASN N N 15 123.548 0.3 . 1 . . . . . 86 ASN N . 50950 1 53 . 1 . 1 86 86 ASN ND2 N 15 113 0.3 . 1 . . . . . 86 ASN ND2 . 50950 1 54 . 1 . 1 87 87 ASN C C 13 173.36 0.3 . 1 . . . . . 87 ASN C . 50950 1 55 . 1 . 1 87 87 ASN CA C 13 51.062 0.3 . 1 . . . . . 87 ASN CA . 50950 1 56 . 1 . 1 87 87 ASN CB C 13 38.27 0.3 . 1 . . . . . 87 ASN CB . 50950 1 57 . 1 . 1 87 87 ASN CG C 13 175.11 0.3 . 1 . . . . . 87 ASN CG . 50950 1 58 . 1 . 1 87 87 ASN N N 15 125.933 0.3 . 1 . . . . . 87 ASN N . 50950 1 59 . 1 . 1 87 87 ASN ND2 N 15 114.06 0.3 . 1 . . . . . 87 ASN ND2 . 50950 1 60 . 1 . 1 88 88 PHE C C 13 173.57 0.3 . 1 . . . . . 88 PHE C . 50950 1 61 . 1 . 1 88 88 PHE CA C 13 54.339 0.3 . 1 . . . . . 88 PHE CA . 50950 1 62 . 1 . 1 88 88 PHE CB C 13 39.647 0.3 . 1 . . . . . 88 PHE CB . 50950 1 63 . 1 . 1 88 88 PHE N N 15 110.854 0.3 . 1 . . . . . 88 PHE N . 50950 1 64 . 1 . 1 89 89 VAL C C 13 175.94 0.3 . 1 . . . . . 89 VAL C . 50950 1 65 . 1 . 1 89 89 VAL CA C 13 59.436 0.3 . 1 . . . . . 89 VAL CA . 50950 1 66 . 1 . 1 89 89 VAL CB C 13 36.716 0.3 . 1 . . . . . 89 VAL CB . 50950 1 67 . 1 . 1 89 89 VAL CG1 C 13 21.903 0.3 . 1 . . . . . 89 VAL CG1 . 50950 1 68 . 1 . 1 89 89 VAL CG2 C 13 23.191 0.3 . 1 . . . . . 89 VAL CG2 . 50950 1 69 . 1 . 1 89 89 VAL N N 15 113.643 0.3 . 1 . . . . . 89 VAL N . 50950 1 70 . 1 . 1 90 90 HIS C C 13 174.3 0.3 . 1 . . . . . 90 HIS C . 50950 1 71 . 1 . 1 90 90 HIS CA C 13 54.501 0.3 . 1 . . . . . 90 HIS CA . 50950 1 72 . 1 . 1 90 90 HIS CB C 13 30.143 0.3 . 1 . . . . . 90 HIS CB . 50950 1 73 . 1 . 1 90 90 HIS CG C 13 129.771 0.3 . 1 . . . . . 90 HIS CG . 50950 1 74 . 1 . 1 90 90 HIS CD2 C 13 120.667 0.3 . 1 . . . . . 90 HIS CD2 . 50950 1 75 . 1 . 1 90 90 HIS N N 15 113.426 0.3 . 1 . . . . . 90 HIS N . 50950 1 76 . 1 . 1 91 91 ASP C C 13 174.36 0.3 . 1 . . . . . 91 ASP C . 50950 1 77 . 1 . 1 91 91 ASP CA C 13 56.766 0.3 . 1 . . . . . 91 ASP CA . 50950 1 78 . 1 . 1 91 91 ASP CB C 13 38.653 0.3 . 1 . . . . . 91 ASP CB . 50950 1 79 . 1 . 1 91 91 ASP CG C 13 182.048 0.3 . 1 . . . . . 91 ASP CG . 50950 1 80 . 1 . 1 91 91 ASP N N 15 108.907 0.3 . 1 . . . . . 91 ASP N . 50950 1 81 . 1 . 1 92 92 CYS C C 13 172.3 0.3 . 1 . . . . . 92 CYS C . 50950 1 82 . 1 . 1 92 92 CYS CA C 13 56.847 0.3 . 1 . . . . . 92 CYS CA . 50950 1 83 . 1 . 1 92 92 CYS CB C 13 48.474 0.3 . 1 . . . . . 92 CYS CB . 50950 1 84 . 1 . 1 92 92 CYS N N 15 109.637 0.3 . 1 . . . . . 92 CYS N . 50950 1 85 . 1 . 1 93 93 VAL C C 13 171.72 0.3 . 1 . . . . . 93 VAL C . 50950 1 86 . 1 . 1 93 93 VAL CA C 13 60.974 0.3 . 1 . . . . . 93 VAL CA . 50950 1 87 . 1 . 1 93 93 VAL CB C 13 35.517 0.3 . 1 . . . . . 93 VAL CB . 50950 1 88 . 1 . 1 93 93 VAL CG1 C 13 20.222 0.3 . 1 . . . . . 93 VAL CG1 . 50950 1 89 . 1 . 1 93 93 VAL CG2 C 13 20.222 0.3 . 1 . . . . . 93 VAL CG2 . 50950 1 90 . 1 . 1 93 93 VAL N N 15 120.254 0.3 . 1 . . . . . 93 VAL N . 50950 1 91 . 1 . 1 94 94 ASN CA C 13 52.567 0.3 . 1 . . . . . 94 ASN CA . 50950 1 92 . 1 . 1 94 94 ASN CB C 13 42.539 0.3 . 1 . . . . . 94 ASN CB . 50950 1 93 . 1 . 1 94 94 ASN N N 15 119.001 0.3 . 1 . . . . . 94 ASN N . 50950 1 94 . 1 . 1 95 95 ILE CA C 13 59.641 0.3 . 1 . . . . . 95 ILE CA . 50950 1 95 . 1 . 1 95 95 ILE CB C 13 40.768 0.3 . 1 . . . . . 95 ILE CB . 50950 1 96 . 1 . 1 95 95 ILE CG2 C 13 16.495 0.3 . 1 . . . . . 95 ILE CG2 . 50950 1 97 . 1 . 1 95 95 ILE CD1 C 13 15.227 0.3 . 1 . . . . . 95 ILE CD1 . 50950 1 98 . 1 . 1 97 97 ILE C C 13 174.71 0.3 . 1 . . . . . 97 ILE C . 50950 1 99 . 1 . 1 97 97 ILE CA C 13 59.552 0.3 . 1 . . . . . 97 ILE CA . 50950 1 100 . 1 . 1 97 97 ILE CB C 13 41.717 0.3 . 1 . . . . . 97 ILE CB . 50950 1 101 . 1 . 1 97 97 ILE CG2 C 13 17.116 0.3 . 1 . . . . . 97 ILE CG2 . 50950 1 102 . 1 . 1 97 97 ILE CD1 C 13 15.21 0.3 . 1 . . . . . 97 ILE CD1 . 50950 1 103 . 1 . 1 98 98 LYS CA C 13 53.582 0.3 . 1 . . . . . 98 LYS CA . 50950 1 104 . 1 . 1 98 98 LYS CB C 13 34.71 0.3 . 1 . . . . . 98 LYS CB . 50950 1 105 . 1 . 1 98 98 LYS CG C 13 26.15 0.3 . 1 . . . . . 98 LYS CG . 50950 1 106 . 1 . 1 98 98 LYS CD C 13 28.962 0.3 . 1 . . . . . 98 LYS CD . 50950 1 107 . 1 . 1 98 98 LYS CE C 13 41.64 0.3 . 1 . . . . . 98 LYS CE . 50950 1 108 . 1 . 1 98 98 LYS N N 15 121.552 0.3 . 1 . . . . . 98 LYS N . 50950 1 109 . 1 . 1 99 99 GLN C C 13 173.73 0.3 . 1 . . . . . 99 GLN C . 50950 1 110 . 1 . 1 99 99 GLN CA C 13 54.61 0.3 . 1 . . . . . 99 GLN CA . 50950 1 111 . 1 . 1 99 99 GLN CB C 13 34.91 0.3 . 1 . . . . . 99 GLN CB . 50950 1 112 . 1 . 1 99 99 GLN CG C 13 34.06 0.3 . 1 . . . . . 99 GLN CG . 50950 1 113 . 1 . 1 99 99 GLN CD C 13 178.376 0.3 . 1 . . . . . 99 GLN CD . 50950 1 114 . 1 . 1 100 100 HIS CA C 13 54.31 0.3 . 1 . . . . . 100 HIS CA . 50950 1 115 . 1 . 1 100 100 HIS CB C 13 31.91 0.3 . 1 . . . . . 100 HIS CB . 50950 1 116 . 1 . 1 100 100 HIS CG C 13 135.854 0.3 . 1 . . . . . 100 HIS CG . 50950 1 117 . 1 . 1 100 100 HIS CD2 C 13 116.816 0.3 . 1 . . . . . 100 HIS CD2 . 50950 1 118 . 1 . 1 100 100 HIS CE1 C 13 137.594 0.3 . 1 . . . . . 100 HIS CE1 . 50950 1 119 . 1 . 1 100 100 HIS N N 15 127.09 0.3 . 1 . . . . . 100 HIS N . 50950 1 120 . 1 . 1 102 102 VAL CA C 13 60.812 0.3 . 1 . . . . . 102 VAL CA . 50950 1 121 . 1 . 1 102 102 VAL CB C 13 34.037 0.3 . 1 . . . . . 102 VAL CB . 50950 1 122 . 1 . 1 102 102 VAL CG1 C 13 19.781 0.3 . 1 . . . . . 102 VAL CG1 . 50950 1 123 . 1 . 1 102 102 VAL CG2 C 13 20.124 0.3 . 1 . . . . . 102 VAL CG2 . 50950 1 124 . 1 . 1 102 102 VAL N N 15 128.572 0.3 . 1 . . . . . 102 VAL N . 50950 1 125 . 1 . 1 104 104 THR CA C 13 61.11 0.3 . 1 . . . . . 104 THR CA . 50950 1 126 . 1 . 1 104 104 THR CB C 13 69.81 0.3 . 1 . . . . . 104 THR CB . 50950 1 127 . 1 . 1 107 107 LYS C C 13 173.64 0.3 . 1 . . . . . 107 LYS C . 50950 1 128 . 1 . 1 107 107 LYS CA C 13 53.996 0.3 . 1 . . . . . 107 LYS CA . 50950 1 129 . 1 . 1 107 107 LYS CB C 13 35.063 0.3 . 1 . . . . . 107 LYS CB . 50950 1 130 . 1 . 1 107 107 LYS CG C 13 25.167 0.3 . 1 . . . . . 107 LYS CG . 50950 1 131 . 1 . 1 107 107 LYS CD C 13 29.218 0.3 . 1 . . . . . 107 LYS CD . 50950 1 132 . 1 . 1 107 107 LYS CE C 13 41.922 0.3 . 1 . . . . . 107 LYS CE . 50950 1 133 . 1 . 1 107 107 LYS N N 15 125.125 0.3 . 1 . . . . . 107 LYS N . 50950 1 134 . 1 . 1 108 108 GLY C C 13 173.37 0.3 . 1 . . . . . 108 GLY C . 50950 1 135 . 1 . 1 108 108 GLY CA C 13 44.46 0.3 . 1 . . . . . 108 GLY CA . 50950 1 136 . 1 . 1 108 108 GLY N N 15 110.088 0.3 . 1 . . . . . 108 GLY N . 50950 1 137 . 1 . 1 109 109 GLU CA C 13 53.917 0.3 . 1 . . . . . 109 GLU CA . 50950 1 138 . 1 . 1 109 109 GLU CB C 13 26.932 0.3 . 1 . . . . . 109 GLU CB . 50950 1 139 . 1 . 1 109 109 GLU CD C 13 177.412 0.3 . 1 . . . . . 109 GLU CD . 50950 1 140 . 1 . 1 109 109 GLU N N 15 116.581 0.3 . 1 . . . . . 109 GLU N . 50950 1 141 . 1 . 1 115 115 ASP C C 13 173.61 0.3 . 1 . . . . . 115 ASP C . 50950 1 142 . 1 . 1 115 115 ASP CA C 13 52.501 0.3 . 1 . . . . . 115 ASP CA . 50950 1 143 . 1 . 1 115 115 ASP CB C 13 42.405 0.3 . 1 . . . . . 115 ASP CB . 50950 1 144 . 1 . 1 115 115 ASP CG C 13 179.71 0.3 . 1 . . . . . 115 ASP CG . 50950 1 145 . 1 . 1 115 115 ASP N N 15 125.933 0.3 . 1 . . . . . 115 ASP N . 50950 1 146 . 1 . 1 116 116 VAL C C 13 174.84 0.3 . 1 . . . . . 116 VAL C . 50950 1 147 . 1 . 1 116 116 VAL CA C 13 60.974 0.3 . 1 . . . . . 116 VAL CA . 50950 1 148 . 1 . 1 116 116 VAL CB C 13 34.962 0.3 . 1 . . . . . 116 VAL CB . 50950 1 149 . 1 . 1 116 116 VAL CG1 C 13 19.12 0.3 . 1 . . . . . 116 VAL CG1 . 50950 1 150 . 1 . 1 116 116 VAL CG2 C 13 20.587 0.3 . 1 . . . . . 116 VAL CG2 . 50950 1 151 . 1 . 1 116 116 VAL N N 15 122.49 0.3 . 1 . . . . . 116 VAL N . 50950 1 152 . 1 . 1 117 117 LYS C C 13 173.84 0.3 . 1 . . . . . 117 LYS C . 50950 1 153 . 1 . 1 117 117 LYS CA C 13 54.662 0.3 . 1 . . . . . 117 LYS CA . 50950 1 154 . 1 . 1 117 117 LYS CB C 13 36.011 0.3 . 1 . . . . . 117 LYS CB . 50950 1 155 . 1 . 1 117 117 LYS CG C 13 25.368 0.3 . 1 . . . . . 117 LYS CG . 50950 1 156 . 1 . 1 117 117 LYS CD C 13 29.552 0.3 . 1 . . . . . 117 LYS CD . 50950 1 157 . 1 . 1 117 117 LYS CE C 13 41.925 0.3 . 1 . . . . . 117 LYS CE . 50950 1 158 . 1 . 1 117 117 LYS N N 15 126.553 0.3 . 1 . . . . . 117 LYS N . 50950 1 159 . 1 . 1 118 118 MET C C 13 174.05 0.3 . 1 . . . . . 118 MET C . 50950 1 160 . 1 . 1 118 118 MET CA C 13 54.272 0.3 . 1 . . . . . 118 MET CA . 50950 1 161 . 1 . 1 118 118 MET CB C 13 36.997 0.3 . 1 . . . . . 118 MET CB . 50950 1 162 . 1 . 1 118 118 MET CG C 13 29.751 0.3 . 1 . . . . . 118 MET CG . 50950 1 163 . 1 . 1 118 118 MET N N 15 122.37 0.3 . 1 . . . . . 118 MET N . 50950 1 164 . 1 . 1 119 119 MET CA C 13 54.177 0.3 . 1 . . . . . 119 MET CA . 50950 1 165 . 1 . 1 119 119 MET CB C 13 35.918 0.3 . 1 . . . . . 119 MET CB . 50950 1 166 . 1 . 1 119 119 MET CG C 13 31.928 0.3 . 1 . . . . . 119 MET CG . 50950 1 167 . 1 . 1 119 119 MET N N 15 120.326 0.3 . 1 . . . . . 119 MET N . 50950 1 168 . 1 . 1 120 120 GLU CA C 13 54.272 0.3 . 1 . . . . . 120 GLU CA . 50950 1 169 . 1 . 1 120 120 GLU CB C 13 32.242 0.3 . 1 . . . . . 120 GLU CB . 50950 1 170 . 1 . 1 120 120 GLU CG C 13 34.251 0.3 . 1 . . . . . 120 GLU CG . 50950 1 171 . 1 . 1 122 122 VAL C C 13 174.74 0.3 . 1 . . . . . 122 VAL C . 50950 1 172 . 1 . 1 122 122 VAL CA C 13 60.569 0.3 . 1 . . . . . 122 VAL CA . 50950 1 173 . 1 . 1 122 122 VAL CB C 13 36.487 0.3 . 1 . . . . . 122 VAL CB . 50950 1 174 . 1 . 1 122 122 VAL CG1 C 13 20.37 0.3 . 1 . . . . . 122 VAL CG1 . 50950 1 175 . 1 . 1 122 122 VAL CG2 C 13 20.37 0.3 . 1 . . . . . 122 VAL CG2 . 50950 1 176 . 1 . 1 122 122 VAL N N 15 123.716 0.3 . 1 . . . . . 122 VAL N . 50950 1 177 . 1 . 1 123 123 VAL C C 13 173.66 0.3 . 1 . . . . . 123 VAL C . 50950 1 178 . 1 . 1 123 123 VAL CA C 13 61.135 0.3 . 1 . . . . . 123 VAL CA . 50950 1 179 . 1 . 1 123 123 VAL CB C 13 33.483 0.3 . 1 . . . . . 123 VAL CB . 50950 1 180 . 1 . 1 123 123 VAL CG1 C 13 20.587 0.3 . 1 . . . . . 123 VAL CG1 . 50950 1 181 . 1 . 1 123 123 VAL CG2 C 13 20.587 0.3 . 1 . . . . . 123 VAL CG2 . 50950 1 182 . 1 . 1 123 123 VAL N N 15 126.841 0.3 . 1 . . . . . 123 VAL N . 50950 1 183 . 1 . 1 124 124 GLU CA C 13 53.855 0.3 . 1 . . . . . 124 GLU CA . 50950 1 184 . 1 . 1 124 124 GLU CB C 13 31.97 0.3 . 1 . . . . . 124 GLU CB . 50950 1 185 . 1 . 1 124 124 GLU N N 15 124.272 0.3 . 1 . . . . . 124 GLU N . 50950 1 186 . 1 . 1 125 125 GLN C C 13 173.41 0.3 . 1 . . . . . 125 GLN C . 50950 1 187 . 1 . 1 125 125 GLN CA C 13 54.56 0.3 . 1 . . . . . 125 GLN CA . 50950 1 188 . 1 . 1 125 125 GLN CB C 13 36.19 0.3 . 1 . . . . . 125 GLN CB . 50950 1 189 . 1 . 1 126 126 MET C C 13 174.66 0.3 . 1 . . . . . 126 MET C . 50950 1 190 . 1 . 1 126 126 MET CA C 13 52.907 0.3 . 1 . . . . . 126 MET CA . 50950 1 191 . 1 . 1 126 126 MET CB C 13 34.289 0.3 . 1 . . . . . 126 MET CB . 50950 1 192 . 1 . 1 126 126 MET N N 15 122.193 0.3 . 1 . . . . . 126 MET N . 50950 1 193 . 1 . 1 127 127 CYS C C 13 171.41 0.3 . 1 . . . . . 127 CYS C . 50950 1 194 . 1 . 1 127 127 CYS CA C 13 56.25 0.3 . 1 . . . . . 127 CYS CA . 50950 1 195 . 1 . 1 127 127 CYS CB C 13 41.69 0.3 . 1 . . . . . 127 CYS CB . 50950 1 196 . 1 . 1 127 127 CYS N N 15 118.491 0.3 . 1 . . . . . 127 CYS N . 50950 1 197 . 1 . 1 128 128 VAL CA C 13 59.355 0.3 . 1 . . . . . 128 VAL CA . 50950 1 198 . 1 . 1 128 128 VAL CB C 13 35.103 0.3 . 1 . . . . . 128 VAL CB . 50950 1 199 . 1 . 1 128 128 VAL CG1 C 13 19.088 0.3 . 1 . . . . . 128 VAL CG1 . 50950 1 200 . 1 . 1 128 128 VAL CG2 C 13 21.748 0.3 . 1 . . . . . 128 VAL CG2 . 50950 1 201 . 1 . 1 128 128 VAL N N 15 117.898 0.3 . 1 . . . . . 128 VAL N . 50950 1 202 . 1 . 1 130 130 GLN C C 13 175.57 0.3 . 1 . . . . . 130 GLN C . 50950 1 203 . 1 . 1 130 130 GLN CA C 13 53.934 0.3 . 1 . . . . . 130 GLN CA . 50950 1 204 . 1 . 1 130 130 GLN CB C 13 30.647 0.3 . 1 . . . . . 130 GLN CB . 50950 1 205 . 1 . 1 130 130 GLN CD C 13 177.988 0.3 . 1 . . . . . 130 GLN CD . 50950 1 206 . 1 . 1 130 130 GLN N N 15 117.465 0.3 . 1 . . . . . 130 GLN N . 50950 1 207 . 1 . 1 130 130 GLN NE2 N 15 106.77 0.3 . 1 . . . . . 130 GLN NE2 . 50950 1 208 . 1 . 1 131 131 TYR C C 13 174.05 0.3 . 1 . . . . . 131 TYR C . 50950 1 209 . 1 . 1 131 131 TYR CA C 13 61.434 0.3 . 1 . . . . . 131 TYR CA . 50950 1 210 . 1 . 1 131 131 TYR CB C 13 35.739 0.3 . 1 . . . . . 131 TYR CB . 50950 1 211 . 1 . 1 131 131 TYR N N 15 105.036 0.3 . 1 . . . . . 131 TYR N . 50950 1 212 . 1 . 1 132 132 GLN C C 13 175.46 0.3 . 1 . . . . . 132 GLN C . 50950 1 213 . 1 . 1 132 132 GLN CA C 13 60.003 0.3 . 1 . . . . . 132 GLN CA . 50950 1 214 . 1 . 1 132 132 GLN CB C 13 27.019 0.3 . 1 . . . . . 132 GLN CB . 50950 1 215 . 1 . 1 132 132 GLN CG C 13 35.936 0.3 . 1 . . . . . 132 GLN CG . 50950 1 216 . 1 . 1 132 132 GLN CD C 13 179.24 0.3 . 1 . . . . . 132 GLN CD . 50950 1 217 . 1 . 1 132 132 GLN N N 15 118.571 0.3 . 1 . . . . . 132 GLN N . 50950 1 218 . 1 . 1 132 132 GLN NE2 N 15 106.63 0.3 . 1 . . . . . 132 GLN NE2 . 50950 1 219 . 1 . 1 133 133 LYS C C 13 174.53 0.3 . 1 . . . . . 133 LYS C . 50950 1 220 . 1 . 1 133 133 LYS CA C 13 54.581 0.3 . 1 . . . . . 133 LYS CA . 50950 1 221 . 1 . 1 133 133 LYS CB C 13 36.931 0.3 . 1 . . . . . 133 LYS CB . 50950 1 222 . 1 . 1 133 133 LYS CG C 13 25.268 0.3 . 1 . . . . . 133 LYS CG . 50950 1 223 . 1 . 1 133 133 LYS CD C 13 29.484 0.3 . 1 . . . . . 133 LYS CD . 50950 1 224 . 1 . 1 133 133 LYS CE C 13 41.979 0.3 . 1 . . . . . 133 LYS CE . 50950 1 225 . 1 . 1 133 133 LYS N N 15 116.383 0.3 . 1 . . . . . 133 LYS N . 50950 1 226 . 1 . 1 134 134 GLU C C 13 174.19 0.3 . 1 . . . . . 134 GLU C . 50950 1 227 . 1 . 1 134 134 GLU CA C 13 54.096 0.3 . 1 . . . . . 134 GLU CA . 50950 1 228 . 1 . 1 134 134 GLU CB C 13 32.018 0.3 . 1 . . . . . 134 GLU CB . 50950 1 229 . 1 . 1 134 134 GLU CD C 13 178.679 0.3 . 1 . . . . . 134 GLU CD . 50950 1 230 . 1 . 1 134 134 GLU N N 15 124.485 0.3 . 1 . . . . . 134 GLU N . 50950 1 231 . 1 . 1 135 135 SER C C 13 172.66 0.3 . 1 . . . . . 135 SER C . 50950 1 232 . 1 . 1 135 135 SER CA C 13 56.685 0.3 . 1 . . . . . 135 SER CA . 50950 1 233 . 1 . 1 135 135 SER CB C 13 66.121 0.3 . 1 . . . . . 135 SER CB . 50950 1 234 . 1 . 1 135 135 SER N N 15 118.571 0.3 . 1 . . . . . 135 SER N . 50950 1 235 . 1 . 1 136 136 GLN C C 13 175.22 0.3 . 1 . . . . . 136 GLN C . 50950 1 236 . 1 . 1 136 136 GLN CA C 13 55.083 0.3 . 1 . . . . . 136 GLN CA . 50950 1 237 . 1 . 1 136 136 GLN CB C 13 34.627 0.3 . 1 . . . . . 136 GLN CB . 50950 1 238 . 1 . 1 136 136 GLN CD C 13 178.31 0.3 . 1 . . . . . 136 GLN CD . 50950 1 239 . 1 . 1 136 136 GLN N N 15 124.197 0.3 . 1 . . . . . 136 GLN N . 50950 1 240 . 1 . 1 136 136 GLN NE2 N 15 107.54 0.3 . 1 . . . . . 136 GLN NE2 . 50950 1 241 . 1 . 1 137 137 ALA CA C 13 51.102 0.3 . 1 . . . . . 137 ALA CA . 50950 1 242 . 1 . 1 137 137 ALA CB C 13 23.772 0.3 . 1 . . . . . 137 ALA CB . 50950 1 243 . 1 . 1 137 137 ALA N N 15 126.601 0.3 . 1 . . . . . 137 ALA N . 50950 1 stop_ save_