data_51180 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51180 _Entry.Title ; 1H/13C/15N Assignments for the transmembrane domains of the potassium channel KcsA WT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-16 _Entry.Accession_date 2021-11-16 _Entry.Last_release_date 2021-11-17 _Entry.Original_release_date 2021-11-17 _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 '1H/13C/15N Assignments for the transmembrane domains of the potassium channel KcsA WT in E. coli polar lipid membranes' _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 Ahmed Rohaim . . . 0000-0001-7339-1637 51180 2 Bram Vermeulen . J.A. . 0000-0002-9798-6245 51180 3 Jing Li . . . 0000-0003-3277-6818 51180 4 Felix Kummerer . . . 0000-0002-4697-4658 51180 5 Federico Napoli . . . 0000-0002-9043-136X 51180 6 Lydia Blachowicz . . . . 51180 7 Joao Medeiros-Silva . . . 0000-0003-3532-4390 51180 8 Benoit Roux . . . 0000-0002-5254-2712 51180 9 Markus Weingarth . . . 0000-0003-0831-8673 51180 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Weingarth group; Bijvoet Center for Biomolecular Research, Utrecht University' . 51180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 51180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 51180 '15N chemical shifts' 82 51180 '1H chemical shifts' 82 51180 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-04-28 2021-11-16 update author 'update entry citation' 51180 1 . . 2022-03-07 2021-11-16 original author 'original release' 51180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51181 '1H/13C/15N Assignments for the transmembrane domains of Kv-like E71V mutant of the potassium channel KcsA' 51180 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51180 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35322021 _Citation.DOI 10.1038/s41467-022-28866-9 _Citation.Full_citation . _Citation.Title ; A distinct mechanism of C-type inactivation in the Kv-like KcsA mutant E71V ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _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 1574 _Citation.Page_last 1574 _Citation.Year 2022 _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 Ahmed Rohaim . . . . 51180 1 2 Bram Vermeulen . J.A. . . 51180 1 3 Jing Li . . . . 51180 1 4 Felix Kummerer . . . . 51180 1 5 Federico Napoli . . . . 51180 1 6 Lydia Blachowicz . . . . 51180 1 7 Joao Medeiros-Silva . . . . 51180 1 8 Benoit Roux . . . . 51180 1 9 Markus Weingarth . . . . 51180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51180 _Assembly.ID 1 _Assembly.Name 'KcsA tetramer, WT' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'KcsA WT monomer 1' 1 $entity_1 . . yes native no no . . . 51180 1 2 'KcsA WT monomer 2' 1 $entity_1 . . no native no no . . . 51180 1 3 'KcsA WT monomer 3' 1 $entity_1 . . no native no no . . . 51180 1 4 'KcsA WT monomer 4' 1 $entity_1 . . no native no no . . . 51180 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Potassium channel' 51180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51180 _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 ; MPPMLSGLLARLVKLLLGRH GSALHWRAAGAATVLLVIVL LAGSYLAVLAERGAPGAQLI TYPRALWWSVETATTVGYGD LYPVTLWGRLVAVVVMVAGI TSFGLVTAALATWFVGREQE RRGHFVRHSEKAAEEAYTRT TRALHERFDRLERMLDDNRR HHHHHH ; _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 166 _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 . MET . 51180 1 2 . PRO . 51180 1 3 . PRO . 51180 1 4 . MET . 51180 1 5 . LEU . 51180 1 6 . SER . 51180 1 7 . GLY . 51180 1 8 . LEU . 51180 1 9 . LEU . 51180 1 10 . ALA . 51180 1 11 . ARG . 51180 1 12 . LEU . 51180 1 13 . VAL . 51180 1 14 . LYS . 51180 1 15 . LEU . 51180 1 16 . LEU . 51180 1 17 . LEU . 51180 1 18 . GLY . 51180 1 19 . ARG . 51180 1 20 . HIS . 51180 1 21 . GLY . 51180 1 22 . SER . 51180 1 23 . ALA . 51180 1 24 . LEU . 51180 1 25 . HIS . 51180 1 26 . TRP . 51180 1 27 . ARG . 51180 1 28 . ALA . 51180 1 29 . ALA . 51180 1 30 . GLY . 51180 1 31 . ALA . 51180 1 32 . ALA . 51180 1 33 . THR . 51180 1 34 . VAL . 51180 1 35 . LEU . 51180 1 36 . LEU . 51180 1 37 . VAL . 51180 1 38 . ILE . 51180 1 39 . VAL . 51180 1 40 . LEU . 51180 1 41 . LEU . 51180 1 42 . ALA . 51180 1 43 . GLY . 51180 1 44 . SER . 51180 1 45 . TYR . 51180 1 46 . LEU . 51180 1 47 . ALA . 51180 1 48 . VAL . 51180 1 49 . LEU . 51180 1 50 . ALA . 51180 1 51 . GLU . 51180 1 52 . ARG . 51180 1 53 . GLY . 51180 1 54 . ALA . 51180 1 55 . PRO . 51180 1 56 . GLY . 51180 1 57 . ALA . 51180 1 58 . GLN . 51180 1 59 . LEU . 51180 1 60 . ILE . 51180 1 61 . THR . 51180 1 62 . TYR . 51180 1 63 . PRO . 51180 1 64 . ARG . 51180 1 65 . ALA . 51180 1 66 . LEU . 51180 1 67 . TRP . 51180 1 68 . TRP . 51180 1 69 . SER . 51180 1 70 . VAL . 51180 1 71 . GLU . 51180 1 72 . THR . 51180 1 73 . ALA . 51180 1 74 . THR . 51180 1 75 . THR . 51180 1 76 . VAL . 51180 1 77 . GLY . 51180 1 78 . TYR . 51180 1 79 . GLY . 51180 1 80 . ASP . 51180 1 81 . LEU . 51180 1 82 . TYR . 51180 1 83 . PRO . 51180 1 84 . VAL . 51180 1 85 . THR . 51180 1 86 . LEU . 51180 1 87 . TRP . 51180 1 88 . GLY . 51180 1 89 . ARG . 51180 1 90 . LEU . 51180 1 91 . VAL . 51180 1 92 . ALA . 51180 1 93 . VAL . 51180 1 94 . VAL . 51180 1 95 . VAL . 51180 1 96 . MET . 51180 1 97 . VAL . 51180 1 98 . ALA . 51180 1 99 . GLY . 51180 1 100 . ILE . 51180 1 101 . THR . 51180 1 102 . SER . 51180 1 103 . PHE . 51180 1 104 . GLY . 51180 1 105 . LEU . 51180 1 106 . VAL . 51180 1 107 . THR . 51180 1 108 . ALA . 51180 1 109 . ALA . 51180 1 110 . LEU . 51180 1 111 . ALA . 51180 1 112 . THR . 51180 1 113 . TRP . 51180 1 114 . PHE . 51180 1 115 . VAL . 51180 1 116 . GLY . 51180 1 117 . ARG . 51180 1 118 . GLU . 51180 1 119 . GLN . 51180 1 120 . GLU . 51180 1 121 . ARG . 51180 1 122 . ARG . 51180 1 123 . GLY . 51180 1 124 . HIS . 51180 1 125 . PHE . 51180 1 126 . VAL . 51180 1 127 . ARG . 51180 1 128 . HIS . 51180 1 129 . SER . 51180 1 130 . GLU . 51180 1 131 . LYS . 51180 1 132 . ALA . 51180 1 133 . ALA . 51180 1 134 . GLU . 51180 1 135 . GLU . 51180 1 136 . ALA . 51180 1 137 . TYR . 51180 1 138 . THR . 51180 1 139 . ARG . 51180 1 140 . THR . 51180 1 141 . THR . 51180 1 142 . ARG . 51180 1 143 . ALA . 51180 1 144 . LEU . 51180 1 145 . HIS . 51180 1 146 . GLU . 51180 1 147 . ARG . 51180 1 148 . PHE . 51180 1 149 . ASP . 51180 1 150 . ARG . 51180 1 151 . LEU . 51180 1 152 . GLU . 51180 1 153 . ARG . 51180 1 154 . MET . 51180 1 155 . LEU . 51180 1 156 . ASP . 51180 1 157 . ASP . 51180 1 158 . ASN . 51180 1 159 . ARG . 51180 1 160 . ARG . 51180 1 161 . HIS . 51180 1 162 . HIS . 51180 1 163 . HIS . 51180 1 164 . HIS . 51180 1 165 . HIS . 51180 1 166 . HIS . 51180 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51180 1 . PRO 2 2 51180 1 . PRO 3 3 51180 1 . MET 4 4 51180 1 . LEU 5 5 51180 1 . SER 6 6 51180 1 . GLY 7 7 51180 1 . LEU 8 8 51180 1 . LEU 9 9 51180 1 . ALA 10 10 51180 1 . ARG 11 11 51180 1 . LEU 12 12 51180 1 . VAL 13 13 51180 1 . LYS 14 14 51180 1 . LEU 15 15 51180 1 . LEU 16 16 51180 1 . LEU 17 17 51180 1 . GLY 18 18 51180 1 . ARG 19 19 51180 1 . HIS 20 20 51180 1 . GLY 21 21 51180 1 . SER 22 22 51180 1 . ALA 23 23 51180 1 . LEU 24 24 51180 1 . HIS 25 25 51180 1 . TRP 26 26 51180 1 . ARG 27 27 51180 1 . ALA 28 28 51180 1 . ALA 29 29 51180 1 . GLY 30 30 51180 1 . ALA 31 31 51180 1 . ALA 32 32 51180 1 . THR 33 33 51180 1 . VAL 34 34 51180 1 . LEU 35 35 51180 1 . LEU 36 36 51180 1 . VAL 37 37 51180 1 . ILE 38 38 51180 1 . VAL 39 39 51180 1 . LEU 40 40 51180 1 . LEU 41 41 51180 1 . ALA 42 42 51180 1 . GLY 43 43 51180 1 . SER 44 44 51180 1 . TYR 45 45 51180 1 . LEU 46 46 51180 1 . ALA 47 47 51180 1 . VAL 48 48 51180 1 . LEU 49 49 51180 1 . ALA 50 50 51180 1 . GLU 51 51 51180 1 . ARG 52 52 51180 1 . GLY 53 53 51180 1 . ALA 54 54 51180 1 . PRO 55 55 51180 1 . GLY 56 56 51180 1 . ALA 57 57 51180 1 . GLN 58 58 51180 1 . LEU 59 59 51180 1 . ILE 60 60 51180 1 . THR 61 61 51180 1 . TYR 62 62 51180 1 . PRO 63 63 51180 1 . ARG 64 64 51180 1 . ALA 65 65 51180 1 . LEU 66 66 51180 1 . TRP 67 67 51180 1 . TRP 68 68 51180 1 . SER 69 69 51180 1 . VAL 70 70 51180 1 . GLU 71 71 51180 1 . THR 72 72 51180 1 . ALA 73 73 51180 1 . THR 74 74 51180 1 . THR 75 75 51180 1 . VAL 76 76 51180 1 . GLY 77 77 51180 1 . TYR 78 78 51180 1 . GLY 79 79 51180 1 . ASP 80 80 51180 1 . LEU 81 81 51180 1 . TYR 82 82 51180 1 . PRO 83 83 51180 1 . VAL 84 84 51180 1 . THR 85 85 51180 1 . LEU 86 86 51180 1 . TRP 87 87 51180 1 . GLY 88 88 51180 1 . ARG 89 89 51180 1 . LEU 90 90 51180 1 . VAL 91 91 51180 1 . ALA 92 92 51180 1 . VAL 93 93 51180 1 . VAL 94 94 51180 1 . VAL 95 95 51180 1 . MET 96 96 51180 1 . VAL 97 97 51180 1 . ALA 98 98 51180 1 . GLY 99 99 51180 1 . ILE 100 100 51180 1 . THR 101 101 51180 1 . SER 102 102 51180 1 . PHE 103 103 51180 1 . GLY 104 104 51180 1 . LEU 105 105 51180 1 . VAL 106 106 51180 1 . THR 107 107 51180 1 . ALA 108 108 51180 1 . ALA 109 109 51180 1 . LEU 110 110 51180 1 . ALA 111 111 51180 1 . THR 112 112 51180 1 . TRP 113 113 51180 1 . PHE 114 114 51180 1 . VAL 115 115 51180 1 . GLY 116 116 51180 1 . ARG 117 117 51180 1 . GLU 118 118 51180 1 . GLN 119 119 51180 1 . GLU 120 120 51180 1 . ARG 121 121 51180 1 . ARG 122 122 51180 1 . GLY 123 123 51180 1 . HIS 124 124 51180 1 . PHE 125 125 51180 1 . VAL 126 126 51180 1 . ARG 127 127 51180 1 . HIS 128 128 51180 1 . SER 129 129 51180 1 . GLU 130 130 51180 1 . LYS 131 131 51180 1 . ALA 132 132 51180 1 . ALA 133 133 51180 1 . GLU 134 134 51180 1 . GLU 135 135 51180 1 . ALA 136 136 51180 1 . TYR 137 137 51180 1 . THR 138 138 51180 1 . ARG 139 139 51180 1 . THR 140 140 51180 1 . THR 141 141 51180 1 . ARG 142 142 51180 1 . ALA 143 143 51180 1 . LEU 144 144 51180 1 . HIS 145 145 51180 1 . GLU 146 146 51180 1 . ARG 147 147 51180 1 . PHE 148 148 51180 1 . ASP 149 149 51180 1 . ARG 150 150 51180 1 . LEU 151 151 51180 1 . GLU 152 152 51180 1 . ARG 153 153 51180 1 . MET 154 154 51180 1 . LEU 155 155 51180 1 . ASP 156 156 51180 1 . ASP 157 157 51180 1 . ASN 158 158 51180 1 . ARG 159 159 51180 1 . ARG 160 160 51180 1 . HIS 161 161 51180 1 . HIS 162 162 51180 1 . HIS 163 163 51180 1 . HIS 164 164 51180 1 . HIS 165 165 51180 1 . HIS 166 166 51180 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 51180 _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 . 1916 organism . 'Streptomyces lividans' 'Streptomyces lividans' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . 51180 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 51180 _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 M15 . . plasmid . . pQE60 . . . 51180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51180 _Sample.ID 1 _Sample.Name 'KcsA WT pH 7.4, 100 mM K+' _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'Buffer, 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 'KcsA WT' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51180 1 2 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 51180 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51180 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51180 _Sample.ID 2 _Sample.Name 'KcsA WT pH 7, 5 mM Ba2+' _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'Buffer, 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 'KcsA WT' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51180 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51180 2 3 'barium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51180 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51180 _Sample.ID 3 _Sample.Name 'KcsA WT pH 4, 0 mM K+' _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'Buffer, 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 'KcsA WT' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51180 3 2 'sodium citrate' 'natural abundance' . . . . . . 20 . . mM . . . . 51180 3 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 51180 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'KcsA WT pH 7.4, 100 mM K+' _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 7.4 . pH 51180 1 temperature 305 . K 51180 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51180 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'KcsA WT pH 7, 5 mM Ba2+' _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 7 . pH 51180 2 temperature 305 . K 51180 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 51180 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'KcsA WT pH 4, 0 mM K+' _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 4 . pH 51180 3 temperature 305 . K 51180 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51180 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'collection, data analysis, processing' . 51180 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51180 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment, data analysis' . 51180 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 51180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '700 MHz' save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51180 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '800 MHz' save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51180 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker Avance 950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '950 MHz' 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 51180 _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 HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 3 '2D CC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51180 1 4 '2D NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 5 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 6 '2D CC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51180 1 7 '2D NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 8 '3D HNCO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 9 '3D HNCA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 10 '2D CC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51180 1 11 '2D NH' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 12 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 13 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 1 14 '3D HN(CO)CA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51180 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 51180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Referencing _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 carbon' . . . . ppm 31.48 external direct 1 . . . . . 51180 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 51180 1 N 15 histidine nitrogen . . . . ppm 175.17 external direct 1 . . . . . 51180 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 51180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'KcsA WT pH 7.4, 100 mM K+ assignments' _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 HNCO' . . . 51180 1 2 '3D HNCA' . . . 51180 1 3 '2D CC' . . . 51180 1 4 '2D NH' . . . 51180 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 . . 51180 1 2 $software_2 . . 51180 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 41 41 LEU C C 13 180.64 0.3 . . . . . . . 41 LEU C . 51180 1 2 . 1 . 1 42 42 ALA H H 1 9.37 0.03 . . . . . . . 42 ALA H . 51180 1 3 . 1 . 1 42 42 ALA C C 13 179.83 0.3 . . . . . . . 42 ALA C . 51180 1 4 . 1 . 1 42 42 ALA CA C 13 54.86 0.3 . . . . . . . 42 ALA CA . 51180 1 5 . 1 . 1 42 42 ALA N N 15 121.1 0.5 . . . . . . . 42 ALA N . 51180 1 6 . 1 . 1 43 43 GLY H H 1 9.26 0.03 . . . . . . . 43 GLY H . 51180 1 7 . 1 . 1 43 43 GLY C C 13 175.78 0.3 . . . . . . . 43 GLY C . 51180 1 8 . 1 . 1 43 43 GLY CA C 13 47.68 0.3 . . . . . . . 43 GLY CA . 51180 1 9 . 1 . 1 43 43 GLY N N 15 109.86 0.5 . . . . . . . 43 GLY N . 51180 1 10 . 1 . 1 44 44 SER H H 1 7.65 0.03 . . . . . . . 44 SER H . 51180 1 11 . 1 . 1 44 44 SER C C 13 174.53 0.3 . . . . . . . 44 SER C . 51180 1 12 . 1 . 1 44 44 SER CA C 13 64.86 0.3 . . . . . . . 44 SER CA . 51180 1 13 . 1 . 1 44 44 SER CB C 13 63.10 0.3 . . . . . . . 44 SER CB . 51180 1 14 . 1 . 1 44 44 SER N N 15 115.58 0.5 . . . . . . . 44 SER N . 51180 1 15 . 1 . 1 45 45 TYR H H 1 7.05 0.03 . . . . . . . 45 TYR H . 51180 1 16 . 1 . 1 45 45 TYR CA C 13 61.80 0.3 . . . . . . . 45 TYR CA . 51180 1 17 . 1 . 1 45 45 TYR N N 15 120.30 0.5 . . . . . . . 45 TYR N . 51180 1 18 . 1 . 1 47 47 ALA C C 13 178.25 0.3 . . . . . . . 47 ALA C . 51180 1 19 . 1 . 1 48 48 VAL H H 1 7.09 0.03 . . . . . . . 48 VAL H . 51180 1 20 . 1 . 1 48 48 VAL C C 13 178.31 0.3 . . . . . . . 48 VAL C . 51180 1 21 . 1 . 1 48 48 VAL CA C 13 65.89 0.3 . . . . . . . 48 VAL CA . 51180 1 22 . 1 . 1 48 48 VAL CB C 13 31.43 0.3 . . . . . . . 48 VAL CB . 51180 1 23 . 1 . 1 48 48 VAL N N 15 117.01 0.5 . . . . . . . 48 VAL N . 51180 1 24 . 1 . 1 54 54 ALA H H 1 7.94 0.03 . . . . . . . 54 ALA H . 51180 1 25 . 1 . 1 54 54 ALA C C 13 176.63 0.3 . . . . . . . 54 ALA C . 51180 1 26 . 1 . 1 54 54 ALA CA C 13 50.57 0.3 . . . . . . . 54 ALA CA . 51180 1 27 . 1 . 1 54 54 ALA CB C 13 18.37 0.3 . . . . . . . 54 ALA CB . 51180 1 28 . 1 . 1 54 54 ALA N N 15 126.31 0.5 . . . . . . . 54 ALA N . 51180 1 29 . 1 . 1 55 55 PRO C C 13 178.18 0.3 . . . . . . . 55 PRO C . 51180 1 30 . 1 . 1 55 55 PRO CA C 13 64.20 0.3 . . . . . . . 55 PRO CA . 51180 1 31 . 1 . 1 55 55 PRO CB C 13 31.52 0.3 . . . . . . . 55 PRO CB . 51180 1 32 . 1 . 1 56 56 GLY H H 1 8.81 0.03 . . . . . . . 56 GLY H . 51180 1 33 . 1 . 1 56 56 GLY C C 13 174.32 0.3 . . . . . . . 56 GLY C . 51180 1 34 . 1 . 1 56 56 GLY CA C 13 45.31 0.3 . . . . . . . 56 GLY CA . 51180 1 35 . 1 . 1 56 56 GLY N N 15 112.67 0.5 . . . . . . . 56 GLY N . 51180 1 36 . 1 . 1 57 57 ALA H H 1 7.52 0.03 . . . . . . . 57 ALA H . 51180 1 37 . 1 . 1 57 57 ALA C C 13 178.40 0.3 . . . . . . . 57 ALA C . 51180 1 38 . 1 . 1 57 57 ALA CA C 13 53.70 0.3 . . . . . . . 57 ALA CA . 51180 1 39 . 1 . 1 57 57 ALA CB C 13 21.37 0.3 . . . . . . . 57 ALA CB . 51180 1 40 . 1 . 1 57 57 ALA N N 15 121.92 0.5 . . . . . . . 57 ALA N . 51180 1 41 . 1 . 1 59 59 LEU C C 13 174.9 0.3 . . . . . . . 59 LEU C . 51180 1 42 . 1 . 1 59 59 LEU CA C 13 53.57 0.3 . . . . . . . 59 LEU CA . 51180 1 43 . 1 . 1 59 59 LEU CB C 13 39.63 0.3 . . . . . . . 59 LEU CB . 51180 1 44 . 1 . 1 60 60 ILE H H 1 7.04 0.03 . . . . . . . 60 ILE H . 51180 1 45 . 1 . 1 60 60 ILE C C 13 174.87 0.3 . . . . . . . 60 ILE C . 51180 1 46 . 1 . 1 60 60 ILE CA C 13 62.00 0.3 . . . . . . . 60 ILE CA . 51180 1 47 . 1 . 1 60 60 ILE N N 15 106.80 0.5 . . . . . . . 60 ILE N . 51180 1 48 . 1 . 1 61 61 THR H H 1 7.40 0.03 . . . . . . . 61 THR H . 51180 1 49 . 1 . 1 61 61 THR C C 13 173.67 0.3 . . . . . . . 61 THR C . 51180 1 50 . 1 . 1 61 61 THR CA C 13 59.15 0.3 . . . . . . . 61 THR CA . 51180 1 51 . 1 . 1 61 61 THR CB C 13 72.07 0.3 . . . . . . . 61 THR CB . 51180 1 52 . 1 . 1 61 61 THR N N 15 110.42 0.5 . . . . . . . 61 THR N . 51180 1 53 . 1 . 1 62 62 TYR H H 1 10.25 0.03 . . . . . . . 62 TYR H . 51180 1 54 . 1 . 1 62 62 TYR C C 13 173.93 0.3 . . . . . . . 62 TYR C . 51180 1 55 . 1 . 1 62 62 TYR CA C 13 64.15 0.3 . . . . . . . 62 TYR CA . 51180 1 56 . 1 . 1 62 62 TYR CB C 13 36.57 0.3 . . . . . . . 62 TYR CB . 51180 1 57 . 1 . 1 62 62 TYR N N 15 124.08 0.5 . . . . . . . 62 TYR N . 51180 1 58 . 1 . 1 63 63 PRO C C 13 178.88 0.3 . . . . . . . 63 PRO C . 51180 1 59 . 1 . 1 64 64 ARG H H 1 7.09 0.03 . . . . . . . 64 ARG H . 51180 1 60 . 1 . 1 64 64 ARG CA C 13 60.61 0.3 . . . . . . . 64 ARG CA . 51180 1 61 . 1 . 1 64 64 ARG CB C 13 31.40 0.3 . . . . . . . 64 ARG CB . 51180 1 62 . 1 . 1 64 64 ARG N N 15 113.38 0.5 . . . . . . . 64 ARG N . 51180 1 63 . 1 . 1 65 65 ALA C C 13 178.49 0.3 . . . . . . . 65 ALA C . 51180 1 64 . 1 . 1 66 66 LEU H H 1 8.85 0.03 . . . . . . . 66 LEU H . 51180 1 65 . 1 . 1 66 66 LEU CA C 13 57.81 0.3 . . . . . . . 66 LEU CA . 51180 1 66 . 1 . 1 66 66 LEU N N 15 121.48 0.5 . . . . . . . 66 LEU N . 51180 1 67 . 1 . 1 67 67 TRP H H 1 7.55 0.03 . . . . . . . 67 TRP H . 51180 1 68 . 1 . 1 67 67 TRP HE1 H 1 11.19 0.03 . . . . . . . 67 TRP HE1 . 51180 1 69 . 1 . 1 67 67 TRP C C 13 176.30 0.3 . . . . . . . 67 TRP C . 51180 1 70 . 1 . 1 67 67 TRP CA C 13 59.56 0.3 . . . . . . . 67 TRP CA . 51180 1 71 . 1 . 1 67 67 TRP N N 15 120.30 0.5 . . . . . . . 67 TRP N . 51180 1 72 . 1 . 1 67 67 TRP NE1 N 15 133.3 0.5 . . . . . . . 67 TRP NE1 . 51180 1 73 . 1 . 1 68 68 TRP H H 1 8.55 0.03 . . . . . . . 68 TRP H . 51180 1 74 . 1 . 1 68 68 TRP HE1 H 1 10.42 0.03 . . . . . . . 68 TRP HE1 . 51180 1 75 . 1 . 1 68 68 TRP C C 13 179.55 0.3 . . . . . . . 68 TRP C . 51180 1 76 . 1 . 1 68 68 TRP CA C 13 60.52 0.3 . . . . . . . 68 TRP CA . 51180 1 77 . 1 . 1 68 68 TRP N N 15 119.62 0.5 . . . . . . . 68 TRP N . 51180 1 78 . 1 . 1 68 68 TRP NE1 N 15 130.01 0.5 . . . . . . . 68 TRP NE1 . 51180 1 79 . 1 . 1 69 69 SER H H 1 9.68 0.03 . . . . . . . 69 SER H . 51180 1 80 . 1 . 1 69 69 SER C C 13 176.27 0.3 . . . . . . . 69 SER C . 51180 1 81 . 1 . 1 69 69 SER CA C 13 63.22 0.3 . . . . . . . 69 SER CA . 51180 1 82 . 1 . 1 69 69 SER N N 15 122.35 0.5 . . . . . . . 69 SER N . 51180 1 83 . 1 . 1 70 70 VAL H H 1 7.54 0.03 . . . . . . . 70 VAL H . 51180 1 84 . 1 . 1 70 70 VAL C C 13 177.75 0.3 . . . . . . . 70 VAL C . 51180 1 85 . 1 . 1 70 70 VAL CA C 13 67.43 0.3 . . . . . . . 70 VAL CA . 51180 1 86 . 1 . 1 70 70 VAL N N 15 124.65 0.5 . . . . . . . 70 VAL N . 51180 1 87 . 1 . 1 71 71 GLU H H 1 7.31 0.03 . . . . . . . 71 GLU H . 51180 1 88 . 1 . 1 71 71 GLU C C 13 175.90 0.3 . . . . . . . 71 GLU C . 51180 1 89 . 1 . 1 71 71 GLU CA C 13 58.59 0.3 . . . . . . . 71 GLU CA . 51180 1 90 . 1 . 1 71 71 GLU CB C 13 27.01 0.3 . . . . . . . 71 GLU CB . 51180 1 91 . 1 . 1 71 71 GLU N N 15 114.01 0.5 . . . . . . . 71 GLU N . 51180 1 92 . 1 . 1 72 72 THR C C 13 174.71 0.3 . . . . . . . 72 THR C . 51180 1 93 . 1 . 1 72 72 THR CA C 13 67.24 0.3 . . . . . . . 72 THR CA . 51180 1 94 . 1 . 1 73 73 ALA H H 1 8.31 0.03 . . . . . . . 73 ALA H . 51180 1 95 . 1 . 1 73 73 ALA C C 13 176.45 0.3 . . . . . . . 73 ALA C . 51180 1 96 . 1 . 1 73 73 ALA CA C 13 55.6 0.3 . . . . . . . 73 ALA CA . 51180 1 97 . 1 . 1 73 73 ALA N N 15 125.01 0.5 . . . . . . . 73 ALA N . 51180 1 98 . 1 . 1 74 74 THR H H 1 7.08 0.03 . . . . . . . 74 THR H . 51180 1 99 . 1 . 1 74 74 THR C C 13 176.56 0.3 . . . . . . . 74 THR C . 51180 1 100 . 1 . 1 74 74 THR CA C 13 61.50 0.3 . . . . . . . 74 THR CA . 51180 1 101 . 1 . 1 74 74 THR CB C 13 69.84 0.3 . . . . . . . 74 THR CB . 51180 1 102 . 1 . 1 74 74 THR N N 15 98.13 0.5 . . . . . . . 74 THR N . 51180 1 103 . 1 . 1 75 75 THR H H 1 7.45 0.03 . . . . . . . 75 THR H . 51180 1 104 . 1 . 1 75 75 THR C C 13 172.70 0.3 . . . . . . . 75 THR C . 51180 1 105 . 1 . 1 75 75 THR CA C 13 63.50 0.3 . . . . . . . 75 THR CA . 51180 1 106 . 1 . 1 75 75 THR CB C 13 69.44 0.3 . . . . . . . 75 THR CB . 51180 1 107 . 1 . 1 75 75 THR CG2 C 13 21.79 0.3 . . . . . . . 75 THR CG . 51180 1 108 . 1 . 1 75 75 THR N N 15 111.13 0.5 . . . . . . . 75 THR N . 51180 1 109 . 1 . 1 76 76 VAL H H 1 7.07 0.03 . . . . . . . 76 VAL H . 51180 1 110 . 1 . 1 76 76 VAL C C 13 179.09 0.3 . . . . . . . 76 VAL C . 51180 1 111 . 1 . 1 76 76 VAL CA C 13 66.70 0.3 . . . . . . . 76 VAL CA . 51180 1 112 . 1 . 1 76 76 VAL N N 15 122.27 0.5 . . . . . . . 76 VAL N . 51180 1 113 . 1 . 1 77 77 GLY H H 1 7.75 0.03 . . . . . . . 77 GLY H . 51180 1 114 . 1 . 1 77 77 GLY C C 13 174.68 0.3 . . . . . . . 77 GLY C . 51180 1 115 . 1 . 1 77 77 GLY CA C 13 49.18 0.3 . . . . . . . 77 GLY CA . 51180 1 116 . 1 . 1 77 77 GLY N N 15 101.35 0.5 . . . . . . . 77 GLY N . 51180 1 117 . 1 . 1 78 78 TYR H H 1 7.39 0.03 . . . . . . . 78 TYR H . 51180 1 118 . 1 . 1 78 78 TYR C C 13 178.29 0.3 . . . . . . . 78 TYR C . 51180 1 119 . 1 . 1 78 78 TYR CA C 13 61.9 0.3 . . . . . . . 78 TYR CA . 51180 1 120 . 1 . 1 78 78 TYR CB C 13 38.3 0.3 . . . . . . . 78 TYR CB . 51180 1 121 . 1 . 1 78 78 TYR N N 15 115.95 0.5 . . . . . . . 78 TYR N . 51180 1 122 . 1 . 1 79 79 GLY H H 1 9.57 0.03 . . . . . . . 79 GLY H . 51180 1 123 . 1 . 1 79 79 GLY C C 13 174.47 0.3 . . . . . . . 79 GLY C . 51180 1 124 . 1 . 1 79 79 GLY CA C 13 45.7 0.3 . . . . . . . 79 GLY CA . 51180 1 125 . 1 . 1 79 79 GLY N N 15 101.96 0.5 . . . . . . . 79 GLY N . 51180 1 126 . 1 . 1 80 80 ASP H H 1 8.92 0.03 . . . . . . . 80 ASP H . 51180 1 127 . 1 . 1 80 80 ASP C C 13 175.65 0.3 . . . . . . . 80 ASP C . 51180 1 128 . 1 . 1 80 80 ASP CA C 13 55.70 0.3 . . . . . . . 80 ASP CA . 51180 1 129 . 1 . 1 80 80 ASP CB C 13 37.5 0.3 . . . . . . . 80 ASP CB . 51180 1 130 . 1 . 1 80 80 ASP CG C 13 179.95 0.3 . . . . . . . 80 ASP CG . 51180 1 131 . 1 . 1 80 80 ASP N N 15 119.08 0.5 . . . . . . . 80 ASP N . 51180 1 132 . 1 . 1 81 81 LEU H H 1 7.26 0.03 . . . . . . . 81 LEU H . 51180 1 133 . 1 . 1 81 81 LEU C C 13 175.86 0.3 . . . . . . . 81 LEU C . 51180 1 134 . 1 . 1 81 81 LEU CA C 13 53.30 0.3 . . . . . . . 81 LEU CA . 51180 1 135 . 1 . 1 81 81 LEU CB C 13 47.83 0.3 . . . . . . . 81 LEU CB . 51180 1 136 . 1 . 1 81 81 LEU CG C 13 27.57 0.3 . . . . . . . 81 LEU CG . 51180 1 137 . 1 . 1 81 81 LEU N N 15 118.07 0.5 . . . . . . . 81 LEU N . 51180 1 138 . 1 . 1 82 82 TYR H H 1 7.91 0.03 . . . . . . . 82 TYR H . 51180 1 139 . 1 . 1 82 82 TYR C C 13 172.17 0.3 . . . . . . . 82 TYR C . 51180 1 140 . 1 . 1 82 82 TYR CA C 13 55.65 0.3 . . . . . . . 82 TYR CA . 51180 1 141 . 1 . 1 82 82 TYR CB C 13 35.04 0.3 . . . . . . . 82 TYR CB . 51180 1 142 . 1 . 1 82 82 TYR N N 15 115.88 0.5 . . . . . . . 82 TYR N . 51180 1 143 . 1 . 1 83 83 PRO C C 13 176.54 0.3 . . . . . . . 83 PRO C . 51180 1 144 . 1 . 1 84 84 VAL H H 1 11.11 0.03 . . . . . . . 84 VAL H . 51180 1 145 . 1 . 1 84 84 VAL C C 13 176.22 0.3 . . . . . . . 84 VAL C . 51180 1 146 . 1 . 1 84 84 VAL CA C 13 61.20 0.3 . . . . . . . 84 VAL CA . 51180 1 147 . 1 . 1 84 84 VAL CB C 13 32.59 0.3 . . . . . . . 84 VAL CB . 51180 1 148 . 1 . 1 84 84 VAL N N 15 119.47 0.5 . . . . . . . 84 VAL N . 51180 1 149 . 1 . 1 85 85 THR H H 1 9.15 0.03 . . . . . . . 85 THR H . 51180 1 150 . 1 . 1 85 85 THR C C 13 175.10 0.3 . . . . . . . 85 THR C . 51180 1 151 . 1 . 1 85 85 THR CA C 13 61.11 0.3 . . . . . . . 85 THR CA . 51180 1 152 . 1 . 1 85 85 THR CB C 13 72.75 0.3 . . . . . . . 85 THR CB . 51180 1 153 . 1 . 1 85 85 THR N N 15 116.69 0.5 . . . . . . . 85 THR N . 51180 1 154 . 1 . 1 86 86 LEU H H 1 8.53 0.03 . . . . . . . 86 LEU H . 51180 1 155 . 1 . 1 86 86 LEU CA C 13 59.15 0.3 . . . . . . . 86 LEU CA . 51180 1 156 . 1 . 1 86 86 LEU CB C 13 41.0 0.3 . . . . . . . 86 LEU CB . 51180 1 157 . 1 . 1 86 86 LEU N N 15 122.69 0.5 . . . . . . . 86 LEU N . 51180 1 158 . 1 . 1 87 87 TRP H H 1 7.41 0.03 . . . . . . . 87 TRP H . 51180 1 159 . 1 . 1 87 87 TRP CA C 13 59.81 0.3 . . . . . . . 87 TRP CA . 51180 1 160 . 1 . 1 87 87 TRP N N 15 116.01 0.5 . . . . . . . 87 TRP N . 51180 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51180 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'KcsA WT pH 7, 5 mM Ba2+ assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 5 '3D HNCO' . . . 51180 2 6 '2D CC' . . . 51180 2 7 '2D NH' . . . 51180 2 12 '3D HNCA' . . . 51180 2 13 '3D HN(CO)CA' . . . 51180 2 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 . . 51180 2 2 $software_2 . . 51180 2 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 41 41 LEU C C 13 180.5 0.3 . . . . . . . 41 LEU C . 51180 2 2 . 1 . 1 42 42 ALA H H 1 9.43 0.03 . . . . . . . 42 ALA H . 51180 2 3 . 1 . 1 42 42 ALA C C 13 179.89 0.3 . . . . . . . 42 ALA C . 51180 2 4 . 1 . 1 42 42 ALA N N 15 120.71 0.5 . . . . . . . 42 ALA N . 51180 2 5 . 1 . 1 43 43 GLY H H 1 9.25 0.03 . . . . . . . 43 GLY H . 51180 2 6 . 1 . 1 43 43 GLY N N 15 109.71 0.5 . . . . . . . 43 GLY N . 51180 2 7 . 1 . 1 44 44 SER C C 13 174.46 0.3 . . . . . . . 44 SER C . 51180 2 8 . 1 . 1 44 44 SER CA C 13 64.77 0.3 . . . . . . . 44 SER CA . 51180 2 9 . 1 . 1 44 44 SER CB C 13 63.13 0.3 . . . . . . . 44 SER CB . 51180 2 10 . 1 . 1 45 45 TYR H H 1 7.11 0.03 . . . . . . . 45 TYR H . 51180 2 11 . 1 . 1 45 45 TYR N N 15 120.25 0.5 . . . . . . . 45 TYR N . 51180 2 12 . 1 . 1 48 48 VAL C C 13 178.45 0.3 . . . . . . . 48 VAL C . 51180 2 13 . 1 . 1 48 48 VAL CA C 13 65.93 0.3 . . . . . . . 48 VAL CA . 51180 2 14 . 1 . 1 54 54 ALA H H 1 8.01 0.03 . . . . . . . 54 ALA H . 51180 2 15 . 1 . 1 54 54 ALA C C 13 176.30 0.3 . . . . . . . 54 ALA C . 51180 2 16 . 1 . 1 54 54 ALA CA C 13 50.35 0.3 . . . . . . . 54 ALA CA . 51180 2 17 . 1 . 1 54 54 ALA CB C 13 18.26 0.3 . . . . . . . 54 ALA CB . 51180 2 18 . 1 . 1 54 54 ALA N N 15 126.07 0.5 . . . . . . . 54 ALA N . 51180 2 19 . 1 . 1 55 55 PRO C C 13 178.04 0.3 . . . . . . . 55 PRO C . 51180 2 20 . 1 . 1 55 55 PRO CA C 13 63.63 0.3 . . . . . . . 55 PRO CA . 51180 2 21 . 1 . 1 56 56 GLY H H 1 8.83 0.03 . . . . . . . 56 GLY H . 51180 2 22 . 1 . 1 56 56 GLY N N 15 112.52 0.5 . . . . . . . 56 GLY N . 51180 2 23 . 1 . 1 57 57 ALA C C 13 178.18 0.3 . . . . . . . 57 ALA C . 51180 2 24 . 1 . 1 57 57 ALA CA C 13 53.56 0.3 . . . . . . . 57 ALA CA . 51180 2 25 . 1 . 1 57 57 ALA CB C 13 21.39 0.3 . . . . . . . 57 ALA CB . 51180 2 26 . 1 . 1 59 59 LEU C C 13 174.49 0.3 . . . . . . . 59 LEU C . 51180 2 27 . 1 . 1 59 59 LEU CA C 13 53.53 0.3 . . . . . . . 59 LEU CA . 51180 2 28 . 1 . 1 59 59 LEU CB C 13 39.69 0.3 . . . . . . . 59 LEU CB . 51180 2 29 . 1 . 1 60 60 ILE H H 1 7.08 0.03 . . . . . . . 60 ILE H . 51180 2 30 . 1 . 1 60 60 ILE C C 13 176.08 0.3 . . . . . . . 60 ILE C . 51180 2 31 . 1 . 1 60 60 ILE N N 15 107.08 0.5 . . . . . . . 60 ILE N . 51180 2 32 . 1 . 1 61 61 THR H H 1 7.46 0.03 . . . . . . . 61 THR H . 51180 2 33 . 1 . 1 61 61 THR C C 13 173.73 0.3 . . . . . . . 61 THR C . 51180 2 34 . 1 . 1 61 61 THR N N 15 110.24 0.5 . . . . . . . 61 THR N . 51180 2 35 . 1 . 1 62 62 TYR H H 1 10.34 0.03 . . . . . . . 62 TYR H . 51180 2 36 . 1 . 1 62 62 TYR C C 13 173.89 0.3 . . . . . . . 62 TYR C . 51180 2 37 . 1 . 1 62 62 TYR N N 15 124.47 0.5 . . . . . . . 62 TYR N . 51180 2 38 . 1 . 1 63 63 PRO C C 13 178.89 0.3 . . . . . . . 63 PRO C . 51180 2 39 . 1 . 1 64 64 ARG H H 1 7.10 0.03 . . . . . . . 64 ARG H . 51180 2 40 . 1 . 1 64 64 ARG N N 15 113.45 0.5 . . . . . . . 64 ARG N . 51180 2 41 . 1 . 1 68 68 TRP C C 13 179.73 0.3 . . . . . . . 68 TRP C . 51180 2 42 . 1 . 1 68 68 TRP CA C 13 60.50 0.3 . . . . . . . 68 TRP CA . 51180 2 43 . 1 . 1 69 69 SER H H 1 9.81 0.03 . . . . . . . 69 SER H . 51180 2 44 . 1 . 1 69 69 SER C C 13 176.26 0.3 . . . . . . . 69 SER C . 51180 2 45 . 1 . 1 69 69 SER CA C 13 63.25 0.3 . . . . . . . 69 SER CA . 51180 2 46 . 1 . 1 69 69 SER CB C 13 60.85 0.3 . . . . . . . 69 SER CB . 51180 2 47 . 1 . 1 69 69 SER N N 15 122.82 0.5 . . . . . . . 69 SER N . 51180 2 48 . 1 . 1 70 70 VAL H H 1 7.57 0.03 . . . . . . . 70 VAL H . 51180 2 49 . 1 . 1 70 70 VAL N N 15 124.64 0.5 . . . . . . . 70 VAL N . 51180 2 50 . 1 . 1 72 72 THR C C 13 174.84 0.3 . . . . . . . 72 THR C . 51180 2 51 . 1 . 1 72 72 THR CA C 13 67.82 0.3 . . . . . . . 72 THR CA . 51180 2 52 . 1 . 1 73 73 ALA H H 1 8.41 0.03 . . . . . . . 73 ALA H . 51180 2 53 . 1 . 1 73 73 ALA C C 13 176.68 0.3 . . . . . . . 73 ALA C . 51180 2 54 . 1 . 1 73 73 ALA CA C 13 55.48 0.3 . . . . . . . 73 ALA CA . 51180 2 55 . 1 . 1 73 73 ALA N N 15 125.81 0.5 . . . . . . . 73 ALA N . 51180 2 56 . 1 . 1 74 74 THR H H 1 7.17 0.03 . . . . . . . 74 THR H . 51180 2 57 . 1 . 1 74 74 THR C C 13 176.99 0.3 . . . . . . . 74 THR C . 51180 2 58 . 1 . 1 74 74 THR CA C 13 61.59 0.3 . . . . . . . 74 THR CA . 51180 2 59 . 1 . 1 74 74 THR CB C 13 70.25 0.3 . . . . . . . 74 THR CB . 51180 2 60 . 1 . 1 74 74 THR N N 15 98.46 0.5 . . . . . . . 74 THR N . 51180 2 61 . 1 . 1 75 75 THR H H 1 7.65 0.03 . . . . . . . 75 THR H . 51180 2 62 . 1 . 1 75 75 THR C C 13 174.51 0.3 . . . . . . . 75 THR C . 51180 2 63 . 1 . 1 75 75 THR CA C 13 62.35 0.3 . . . . . . . 75 THR CA . 51180 2 64 . 1 . 1 75 75 THR CB C 13 69.84 0.3 . . . . . . . 75 THR CB . 51180 2 65 . 1 . 1 75 75 THR N N 15 111.45 0.5 . . . . . . . 75 THR N . 51180 2 66 . 1 . 1 76 76 VAL H H 1 7.71 0.03 . . . . . . . 76 VAL H . 51180 2 67 . 1 . 1 76 76 VAL C C 13 177.06 0.3 . . . . . . . 76 VAL C . 51180 2 68 . 1 . 1 76 76 VAL CA C 13 66.80 0.3 . . . . . . . 76 VAL CA . 51180 2 69 . 1 . 1 76 76 VAL N N 15 128.27 0.5 . . . . . . . 76 VAL N . 51180 2 70 . 1 . 1 77 77 GLY H H 1 7.76 0.03 . . . . . . . 77 GLY H . 51180 2 71 . 1 . 1 77 77 GLY C C 13 174.85 0.3 . . . . . . . 77 GLY C . 51180 2 72 . 1 . 1 77 77 GLY CA C 13 49.30 0.3 . . . . . . . 77 GLY CA . 51180 2 73 . 1 . 1 77 77 GLY N N 15 102.05 0.5 . . . . . . . 77 GLY N . 51180 2 74 . 1 . 1 78 78 TYR C C 13 176.63 0.3 . . . . . . . 78 TYR C . 51180 2 75 . 1 . 1 79 79 GLY H H 1 9.51 0.03 . . . . . . . 79 GLY H . 51180 2 76 . 1 . 1 79 79 GLY C C 13 174.46 0.3 . . . . . . . 79 GLY C . 51180 2 77 . 1 . 1 79 79 GLY CA C 13 45.50 0.3 . . . . . . . 79 GLY CA . 51180 2 78 . 1 . 1 79 79 GLY N N 15 101.19 0.5 . . . . . . . 79 GLY N . 51180 2 79 . 1 . 1 80 80 ASP H H 1 8.85 0.03 . . . . . . . 80 ASP H . 51180 2 80 . 1 . 1 80 80 ASP C C 13 175.59 0.3 . . . . . . . 80 ASP C . 51180 2 81 . 1 . 1 80 80 ASP CA C 13 55.65 0.3 . . . . . . . 80 ASP CA . 51180 2 82 . 1 . 1 80 80 ASP CB C 13 37.55 0.3 . . . . . . . 80 ASP CB . 51180 2 83 . 1 . 1 80 80 ASP N N 15 118.50 0.5 . . . . . . . 80 ASP N . 51180 2 84 . 1 . 1 81 81 LEU H H 1 7.27 0.03 . . . . . . . 81 LEU H . 51180 2 85 . 1 . 1 81 81 LEU C C 13 175.81 0.3 . . . . . . . 81 LEU C . 51180 2 86 . 1 . 1 81 81 LEU CA C 13 53.22 0.3 . . . . . . . 81 LEU CA . 51180 2 87 . 1 . 1 81 81 LEU CB C 13 47.98 0.3 . . . . . . . 81 LEU CB . 51180 2 88 . 1 . 1 81 81 LEU N N 15 117.9 0.5 . . . . . . . 81 LEU N . 51180 2 89 . 1 . 1 82 82 TYR H H 1 7.68 0.03 . . . . . . . 82 TYR H . 51180 2 90 . 1 . 1 82 82 TYR C C 13 172.03 0.3 . . . . . . . 82 TYR C . 51180 2 91 . 1 . 1 82 82 TYR CA C 13 55.37 0.3 . . . . . . . 82 TYR CA . 51180 2 92 . 1 . 1 82 82 TYR CB C 13 35.1 0.3 . . . . . . . 82 TYR CB . 51180 2 93 . 1 . 1 82 82 TYR N N 15 115.52 0.5 . . . . . . . 82 TYR N . 51180 2 94 . 1 . 1 83 83 PRO C C 13 176.61 0.3 . . . . . . . 83 PRO C . 51180 2 95 . 1 . 1 84 84 VAL H H 1 11.12 0.03 . . . . . . . 84 VAL H . 51180 2 96 . 1 . 1 84 84 VAL C C 13 176.34 0.3 . . . . . . . 84 VAL C . 51180 2 97 . 1 . 1 84 84 VAL N N 15 119.14 0.5 . . . . . . . 84 VAL N . 51180 2 98 . 1 . 1 85 85 THR H H 1 9.18 0.03 . . . . . . . 85 THR H . 51180 2 99 . 1 . 1 85 85 THR C C 13 175.01 0.3 . . . . . . . 85 THR C . 51180 2 100 . 1 . 1 85 85 THR CA C 13 60.97 0.3 . . . . . . . 85 THR CA . 51180 2 101 . 1 . 1 85 85 THR CB C 13 72.78 0.3 . . . . . . . 85 THR CB . 51180 2 102 . 1 . 1 85 85 THR N N 15 116.4 0.5 . . . . . . . 85 THR N . 51180 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51180 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'KcsA WT pH 4, 0 mM K+ assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 8 '3D HNCO' . . . 51180 3 9 '3D HNCA' . . . 51180 3 10 '2D CC' . . . 51180 3 11 '2D NH' . . . 51180 3 14 '3D HN(CO)CA' . . . 51180 3 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 . . 51180 3 2 $software_2 . . 51180 3 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 41 41 LEU C C 13 180.58 0.3 . . . . . . . 41 LEU C . 51180 3 2 . 1 . 1 41 41 LEU CA C 13 58.46 0.3 . . . . . . . 41 LEU CA . 51180 3 3 . 1 . 1 42 42 ALA H H 1 9.31 0.03 . . . . . . . 42 ALA H . 51180 3 4 . 1 . 1 42 42 ALA C C 13 180.88 0.3 . . . . . . . 42 ALA C . 51180 3 5 . 1 . 1 42 42 ALA CA C 13 55.25 0.3 . . . . . . . 42 ALA CA . 51180 3 6 . 1 . 1 42 42 ALA N N 15 120.40 0.5 . . . . . . . 42 ALA N . 51180 3 7 . 1 . 1 43 43 GLY H H 1 9.33 0.03 . . . . . . . 43 GLY H . 51180 3 8 . 1 . 1 43 43 GLY N N 15 109.58 0.5 . . . . . . . 43 GLY N . 51180 3 9 . 1 . 1 44 44 SER C C 13 175.34 0.3 . . . . . . . 44 SER C . 51180 3 10 . 1 . 1 44 44 SER CA C 13 63.90 0.3 . . . . . . . 44 SER CA . 51180 3 11 . 1 . 1 45 45 TYR H H 1 7.40 0.03 . . . . . . . 45 TYR H . 51180 3 12 . 1 . 1 45 45 TYR CA C 13 62.01 0.3 . . . . . . . 45 TYR CA . 51180 3 13 . 1 . 1 45 45 TYR N N 15 121.10 0.5 . . . . . . . 45 TYR N . 51180 3 14 . 1 . 1 47 47 ALA C C 13 178.74 0.3 . . . . . . . 47 ALA C . 51180 3 15 . 1 . 1 47 47 ALA CA C 13 56.14 0.3 . . . . . . . 47 ALA CA . 51180 3 16 . 1 . 1 48 48 VAL H H 1 7.50 0.03 . . . . . . . 48 VAL H . 51180 3 17 . 1 . 1 48 48 VAL C C 13 178.3 0.3 . . . . . . . 48 VAL C . 51180 3 18 . 1 . 1 48 48 VAL CA C 13 65.92 0.3 . . . . . . . 48 VAL CA . 51180 3 19 . 1 . 1 48 48 VAL N N 15 116.45 0.5 . . . . . . . 48 VAL N . 51180 3 20 . 1 . 1 53 53 GLY C C 13 174.51 0.3 . . . . . . . 53 GLY C . 51180 3 21 . 1 . 1 54 54 ALA H H 1 7.91 0.03 . . . . . . . 54 ALA H . 51180 3 22 . 1 . 1 54 54 ALA C C 13 176.48 0.3 . . . . . . . 54 ALA C . 51180 3 23 . 1 . 1 54 54 ALA CA C 13 50.04 0.3 . . . . . . . 54 ALA CA . 51180 3 24 . 1 . 1 54 54 ALA CB C 13 18.36 0.3 . . . . . . . 54 ALA CB . 51180 3 25 . 1 . 1 54 54 ALA N N 15 125.70 0.5 . . . . . . . 54 ALA N . 51180 3 26 . 1 . 1 55 55 PRO C C 13 178.6 0.3 . . . . . . . 55 PRO C . 51180 3 27 . 1 . 1 55 55 PRO CA C 13 63.89 0.3 . . . . . . . 55 PRO CA . 51180 3 28 . 1 . 1 55 55 PRO CB C 13 31.43 0.3 . . . . . . . 55 PRO CB . 51180 3 29 . 1 . 1 56 56 GLY CA C 13 45.60 0.3 . . . . . . . 56 GLY CA . 51180 3 30 . 1 . 1 57 57 ALA H H 1 7.31 0.03 . . . . . . . 57 ALA H . 51180 3 31 . 1 . 1 57 57 ALA C C 13 178.01 0.3 . . . . . . . 57 ALA C . 51180 3 32 . 1 . 1 57 57 ALA CA C 13 53.43 0.3 . . . . . . . 57 ALA CA . 51180 3 33 . 1 . 1 57 57 ALA CB C 13 21.4 0.3 . . . . . . . 57 ALA CB . 51180 3 34 . 1 . 1 57 57 ALA N N 15 121.10 0.5 . . . . . . . 57 ALA N . 51180 3 35 . 1 . 1 59 59 LEU C C 13 174.77 0.3 . . . . . . . 59 LEU C . 51180 3 36 . 1 . 1 59 59 LEU CA C 13 53.66 0.3 . . . . . . . 59 LEU CA . 51180 3 37 . 1 . 1 59 59 LEU CB C 13 39.59 0.3 . . . . . . . 59 LEU CB . 51180 3 38 . 1 . 1 60 60 ILE H H 1 7.19 0.03 . . . . . . . 60 ILE H . 51180 3 39 . 1 . 1 60 60 ILE C C 13 175.88 0.3 . . . . . . . 60 ILE C . 51180 3 40 . 1 . 1 60 60 ILE CA C 13 61.91 0.3 . . . . . . . 60 ILE CA . 51180 3 41 . 1 . 1 60 60 ILE N N 15 106.66 0.5 . . . . . . . 60 ILE N . 51180 3 42 . 1 . 1 61 61 THR H H 1 7.41 0.03 . . . . . . . 61 THR H . 51180 3 43 . 1 . 1 61 61 THR C C 13 173.59 0.3 . . . . . . . 61 THR C . 51180 3 44 . 1 . 1 61 61 THR CA C 13 58.98 0.3 . . . . . . . 61 THR CA . 51180 3 45 . 1 . 1 61 61 THR N N 15 110.05 0.5 . . . . . . . 61 THR N . 51180 3 46 . 1 . 1 62 62 TYR H H 1 10.26 0.03 . . . . . . . 62 TYR H . 51180 3 47 . 1 . 1 62 62 TYR C C 13 174.2 0.3 . . . . . . . 62 TYR C . 51180 3 48 . 1 . 1 62 62 TYR CA C 13 64.21 0.3 . . . . . . . 62 TYR CA . 51180 3 49 . 1 . 1 62 62 TYR CB C 13 36.5 0.3 . . . . . . . 62 TYR CB . 51180 3 50 . 1 . 1 62 62 TYR N N 15 124.10 0.5 . . . . . . . 62 TYR N . 51180 3 51 . 1 . 1 63 63 PRO C C 13 179.04 0.3 . . . . . . . 63 PRO C . 51180 3 52 . 1 . 1 63 63 PRO CA C 13 66.95 0.3 . . . . . . . 63 PRO CA . 51180 3 53 . 1 . 1 64 64 ARG H H 1 7.16 0.03 . . . . . . . 64 ARG H . 51180 3 54 . 1 . 1 64 64 ARG CA C 13 60.68 0.3 . . . . . . . 64 ARG CA . 51180 3 55 . 1 . 1 64 64 ARG N N 15 113.69 0.5 . . . . . . . 64 ARG N . 51180 3 56 . 1 . 1 67 67 TRP HE1 H 1 10.91 0.03 . . . . . . . 67 TRP HE1 . 51180 3 57 . 1 . 1 67 67 TRP C C 13 176.7 0.3 . . . . . . . 67 TRP C . 51180 3 58 . 1 . 1 67 67 TRP NE1 N 15 134.02 0.5 . . . . . . . 67 TRP NE1 . 51180 3 59 . 1 . 1 68 68 TRP H H 1 8.66 0.03 . . . . . . . 68 TRP H . 51180 3 60 . 1 . 1 68 68 TRP C C 13 180.56 0.3 . . . . . . . 68 TRP C . 51180 3 61 . 1 . 1 68 68 TRP CA C 13 60.01 0.3 . . . . . . . 68 TRP CA . 51180 3 62 . 1 . 1 68 68 TRP N N 15 120.00 0.5 . . . . . . . 68 TRP N . 51180 3 63 . 1 . 1 69 69 SER H H 1 9.57 0.03 . . . . . . . 69 SER H . 51180 3 64 . 1 . 1 69 69 SER C C 13 175.93 0.3 . . . . . . . 69 SER C . 51180 3 65 . 1 . 1 69 69 SER CA C 13 63.79 0.3 . . . . . . . 69 SER CA . 51180 3 66 . 1 . 1 69 69 SER CB C 13 61.05 0.3 . . . . . . . 69 SER CB . 51180 3 67 . 1 . 1 69 69 SER N N 15 123.87 0.5 . . . . . . . 69 SER N . 51180 3 68 . 1 . 1 70 70 VAL H H 1 7.38 0.03 . . . . . . . 70 VAL H . 51180 3 69 . 1 . 1 70 70 VAL CA C 13 66.85 0.3 . . . . . . . 70 VAL CA . 51180 3 70 . 1 . 1 70 70 VAL N N 15 125.13 0.5 . . . . . . . 70 VAL N . 51180 3 71 . 1 . 1 72 72 THR C C 13 173.77 0.3 . . . . . . . 72 THR C . 51180 3 72 . 1 . 1 72 72 THR CA C 13 67.98 0.3 . . . . . . . 72 THR CA . 51180 3 73 . 1 . 1 73 73 ALA CA C 13 55.10 0.3 . . . . . . . 73 ALA CA . 51180 3 74 . 1 . 1 74 74 THR H H 1 6.92 0.03 . . . . . . . 74 THR H . 51180 3 75 . 1 . 1 74 74 THR C C 13 177.5 0.3 . . . . . . . 74 THR C . 51180 3 76 . 1 . 1 74 74 THR CA C 13 62.03 0.3 . . . . . . . 74 THR CA . 51180 3 77 . 1 . 1 74 74 THR CB C 13 70.71 0.3 . . . . . . . 74 THR CB . 51180 3 78 . 1 . 1 74 74 THR N N 15 98.0 0.5 . . . . . . . 74 THR N . 51180 3 79 . 1 . 1 75 75 THR H H 1 7.52 0.03 . . . . . . . 75 THR H . 51180 3 80 . 1 . 1 75 75 THR C C 13 173.22 0.3 . . . . . . . 75 THR C . 51180 3 81 . 1 . 1 75 75 THR CA C 13 62.82 0.3 . . . . . . . 75 THR CA . 51180 3 82 . 1 . 1 75 75 THR CB C 13 69.49 0.3 . . . . . . . 75 THR CB . 51180 3 83 . 1 . 1 75 75 THR N N 15 115.3 0.5 . . . . . . . 75 THR N . 51180 3 84 . 1 . 1 76 76 VAL H H 1 7.3 0.03 . . . . . . . 76 VAL H . 51180 3 85 . 1 . 1 76 76 VAL C C 13 176.10 0.3 . . . . . . . 76 VAL C . 51180 3 86 . 1 . 1 76 76 VAL CA C 13 65.80 0.3 . . . . . . . 76 VAL CA . 51180 3 87 . 1 . 1 76 76 VAL CB C 13 30.4 0.3 . . . . . . . 76 VAL CB . 51180 3 88 . 1 . 1 76 76 VAL N N 15 119.6 0.5 . . . . . . . 76 VAL N . 51180 3 89 . 1 . 1 77 77 GLY H H 1 8.18 0.03 . . . . . . . 77 GLY H . 51180 3 90 . 1 . 1 77 77 GLY C C 13 175.81 0.3 . . . . . . . 77 GLY C . 51180 3 91 . 1 . 1 77 77 GLY CA C 13 48.48 0.3 . . . . . . . 77 GLY CA . 51180 3 92 . 1 . 1 77 77 GLY N N 15 107.0 0.5 . . . . . . . 77 GLY N . 51180 3 93 . 1 . 1 78 78 TYR H H 1 6.29 0.03 . . . . . . . 78 TYR H . 51180 3 94 . 1 . 1 78 78 TYR C C 13 178.01 0.3 . . . . . . . 78 TYR C . 51180 3 95 . 1 . 1 78 78 TYR CA C 13 57.52 0.3 . . . . . . . 78 TYR CA . 51180 3 96 . 1 . 1 78 78 TYR N N 15 117.7 0.5 . . . . . . . 78 TYR N . 51180 3 97 . 1 . 1 79 79 GLY H H 1 9.11 0.03 . . . . . . . 79 GLY H . 51180 3 98 . 1 . 1 79 79 GLY C C 13 174.14 0.3 . . . . . . . 79 GLY C . 51180 3 99 . 1 . 1 79 79 GLY CA C 13 47.7 0.3 . . . . . . . 79 GLY CA . 51180 3 100 . 1 . 1 79 79 GLY N N 15 102.22 0.5 . . . . . . . 79 GLY N . 51180 3 101 . 1 . 1 80 80 ASP H H 1 9.86 0.03 . . . . . . . 80 ASP H . 51180 3 102 . 1 . 1 80 80 ASP C C 13 176.4 0.3 . . . . . . . 80 ASP C . 51180 3 103 . 1 . 1 80 80 ASP CA C 13 54.89 0.3 . . . . . . . 80 ASP CA . 51180 3 104 . 1 . 1 80 80 ASP CB C 13 37.41 0.3 . . . . . . . 80 ASP CB . 51180 3 105 . 1 . 1 80 80 ASP CG C 13 179.41 0.3 . . . . . . . 80 ASP CG . 51180 3 106 . 1 . 1 80 80 ASP N N 15 115.46 0.5 . . . . . . . 80 ASP N . 51180 3 107 . 1 . 1 81 81 LEU H H 1 7.95 0.03 . . . . . . . 81 LEU H . 51180 3 108 . 1 . 1 81 81 LEU C C 13 176.15 0.3 . . . . . . . 81 LEU C . 51180 3 109 . 1 . 1 81 81 LEU CA C 13 53.64 0.3 . . . . . . . 81 LEU CA . 51180 3 110 . 1 . 1 81 81 LEU CB C 13 48.7 0.3 . . . . . . . 81 LEU CB . 51180 3 111 . 1 . 1 81 81 LEU N N 15 119.1 0.5 . . . . . . . 81 LEU N . 51180 3 112 . 1 . 1 82 82 TYR H H 1 7.83 0.03 . . . . . . . 82 TYR H . 51180 3 113 . 1 . 1 82 82 TYR C C 13 172.50 0.3 . . . . . . . 82 TYR C . 51180 3 114 . 1 . 1 82 82 TYR CA C 13 53.44 0.3 . . . . . . . 82 TYR CA . 51180 3 115 . 1 . 1 82 82 TYR CB C 13 36.33 0.3 . . . . . . . 82 TYR CB . 51180 3 116 . 1 . 1 82 82 TYR N N 15 115.06 0.5 . . . . . . . 82 TYR N . 51180 3 117 . 1 . 1 83 83 PRO C C 13 177.05 0.3 . . . . . . . 83 PRO C . 51180 3 118 . 1 . 1 83 83 PRO CA C 13 61.48 0.3 . . . . . . . 83 PRO CA . 51180 3 119 . 1 . 1 84 84 VAL H H 1 10.78 0.03 . . . . . . . 84 VAL H . 51180 3 120 . 1 . 1 84 84 VAL C C 13 176.14 0.3 . . . . . . . 84 VAL C . 51180 3 121 . 1 . 1 84 84 VAL CA C 13 61.46 0.3 . . . . . . . 84 VAL CA . 51180 3 122 . 1 . 1 84 84 VAL N N 15 117.25 0.5 . . . . . . . 84 VAL N . 51180 3 123 . 1 . 1 85 85 THR H H 1 9.46 0.03 . . . . . . . 85 THR H . 51180 3 124 . 1 . 1 85 85 THR C C 13 174.80 0.3 . . . . . . . 85 THR C . 51180 3 125 . 1 . 1 85 85 THR CA C 13 61.56 0.3 . . . . . . . 85 THR CA . 51180 3 126 . 1 . 1 85 85 THR N N 15 116.09 0.5 . . . . . . . 85 THR N . 51180 3 127 . 1 . 1 86 86 LEU H H 1 8.81 0.03 . . . . . . . 86 LEU H . 51180 3 128 . 1 . 1 86 86 LEU CA C 13 59.18 0.3 . . . . . . . 86 LEU CA . 51180 3 129 . 1 . 1 86 86 LEU N N 15 122.7 0.5 . . . . . . . 86 LEU N . 51180 3 stop_ save_