data_51181 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51181 _Entry.Title ; 1H/13C/15N Assignments for the transmembrane domains of Kv-like E71V mutant of the potassium channel KcsA ; _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 Kv-like E71V mutant of the potassium channel KcsA 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 51181 2 Bram Vermeulen . J.A. . 0000-0002-9798-6245 51181 3 Jing Li . . . 0000-0003-3277-6818 51181 4 Felix Kummerer . . . 0000-0002-4697-4658 51181 5 Federico Napoli . . . 0000-0002-9043-136X 51181 6 Lydia Blachowicz . . . . 51181 7 Joao Medeiros-Silva . . . 0000-0003-3532-4390 51181 8 Benoit Roux . . . 0000-0002-5254-2712 51181 9 Markus Weingarth . . . 0000-0003-0831-8673 51181 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' . 51181 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 51181 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 303 51181 '15N chemical shifts' 118 51181 '1H chemical shifts' 117 51181 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' 51181 1 . . 2022-03-07 2021-11-16 original author 'original release' 51181 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51180 '1H/13C/15N Assignments for the transmembrane domains of the potassium channel KcsA WT' 51181 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51181 _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 . . . . 51181 1 2 Bram Vermeulen . J.A. . . 51181 1 3 Jing Li . . . . 51181 1 4 Felix Kummerer . . . . 51181 1 5 Federico Napoli . . . . 51181 1 6 Lydia Blachowicz . . . . 51181 1 7 Joao Medeiros-Silva . . . . 51181 1 8 Benoit Roux . . . . 51181 1 9 Markus Weingarth . . . . 51181 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51181 _Assembly.ID 1 _Assembly.Name 'KcsA tetramer, E71V mutant' _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 E71V monomer 1' 1 $entity_1 . . yes native no no . . . 51181 1 2 'KcsA E71V monomer 2' 1 $entity_1 . . no native no no . . . 51181 1 3 'KcsA E71V monomer 3' 1 $entity_1 . . no native no no . . . 51181 1 4 'KcsA E71V monomer 4' 1 $entity_1 . . no native no no . . . 51181 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Potassium channel' 51181 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51181 _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 TYPRALWWSVVTATTVGYGD 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 . 51181 1 2 . PRO . 51181 1 3 . PRO . 51181 1 4 . MET . 51181 1 5 . LEU . 51181 1 6 . SER . 51181 1 7 . GLY . 51181 1 8 . LEU . 51181 1 9 . LEU . 51181 1 10 . ALA . 51181 1 11 . ARG . 51181 1 12 . LEU . 51181 1 13 . VAL . 51181 1 14 . LYS . 51181 1 15 . LEU . 51181 1 16 . LEU . 51181 1 17 . LEU . 51181 1 18 . GLY . 51181 1 19 . ARG . 51181 1 20 . HIS . 51181 1 21 . GLY . 51181 1 22 . SER . 51181 1 23 . ALA . 51181 1 24 . LEU . 51181 1 25 . HIS . 51181 1 26 . TRP . 51181 1 27 . ARG . 51181 1 28 . ALA . 51181 1 29 . ALA . 51181 1 30 . GLY . 51181 1 31 . ALA . 51181 1 32 . ALA . 51181 1 33 . THR . 51181 1 34 . VAL . 51181 1 35 . LEU . 51181 1 36 . LEU . 51181 1 37 . VAL . 51181 1 38 . ILE . 51181 1 39 . VAL . 51181 1 40 . LEU . 51181 1 41 . LEU . 51181 1 42 . ALA . 51181 1 43 . GLY . 51181 1 44 . SER . 51181 1 45 . TYR . 51181 1 46 . LEU . 51181 1 47 . ALA . 51181 1 48 . VAL . 51181 1 49 . LEU . 51181 1 50 . ALA . 51181 1 51 . GLU . 51181 1 52 . ARG . 51181 1 53 . GLY . 51181 1 54 . ALA . 51181 1 55 . PRO . 51181 1 56 . GLY . 51181 1 57 . ALA . 51181 1 58 . GLN . 51181 1 59 . LEU . 51181 1 60 . ILE . 51181 1 61 . THR . 51181 1 62 . TYR . 51181 1 63 . PRO . 51181 1 64 . ARG . 51181 1 65 . ALA . 51181 1 66 . LEU . 51181 1 67 . TRP . 51181 1 68 . TRP . 51181 1 69 . SER . 51181 1 70 . VAL . 51181 1 71 . VAL . 51181 1 72 . THR . 51181 1 73 . ALA . 51181 1 74 . THR . 51181 1 75 . THR . 51181 1 76 . VAL . 51181 1 77 . GLY . 51181 1 78 . TYR . 51181 1 79 . GLY . 51181 1 80 . ASP . 51181 1 81 . LEU . 51181 1 82 . TYR . 51181 1 83 . PRO . 51181 1 84 . VAL . 51181 1 85 . THR . 51181 1 86 . LEU . 51181 1 87 . TRP . 51181 1 88 . GLY . 51181 1 89 . ARG . 51181 1 90 . LEU . 51181 1 91 . VAL . 51181 1 92 . ALA . 51181 1 93 . VAL . 51181 1 94 . VAL . 51181 1 95 . VAL . 51181 1 96 . MET . 51181 1 97 . VAL . 51181 1 98 . ALA . 51181 1 99 . GLY . 51181 1 100 . ILE . 51181 1 101 . THR . 51181 1 102 . SER . 51181 1 103 . PHE . 51181 1 104 . GLY . 51181 1 105 . LEU . 51181 1 106 . VAL . 51181 1 107 . THR . 51181 1 108 . ALA . 51181 1 109 . ALA . 51181 1 110 . LEU . 51181 1 111 . ALA . 51181 1 112 . THR . 51181 1 113 . TRP . 51181 1 114 . PHE . 51181 1 115 . VAL . 51181 1 116 . GLY . 51181 1 117 . ARG . 51181 1 118 . GLU . 51181 1 119 . GLN . 51181 1 120 . GLU . 51181 1 121 . ARG . 51181 1 122 . ARG . 51181 1 123 . GLY . 51181 1 124 . HIS . 51181 1 125 . PHE . 51181 1 126 . VAL . 51181 1 127 . ARG . 51181 1 128 . HIS . 51181 1 129 . SER . 51181 1 130 . GLU . 51181 1 131 . LYS . 51181 1 132 . ALA . 51181 1 133 . ALA . 51181 1 134 . GLU . 51181 1 135 . GLU . 51181 1 136 . ALA . 51181 1 137 . TYR . 51181 1 138 . THR . 51181 1 139 . ARG . 51181 1 140 . THR . 51181 1 141 . THR . 51181 1 142 . ARG . 51181 1 143 . ALA . 51181 1 144 . LEU . 51181 1 145 . HIS . 51181 1 146 . GLU . 51181 1 147 . ARG . 51181 1 148 . PHE . 51181 1 149 . ASP . 51181 1 150 . ARG . 51181 1 151 . LEU . 51181 1 152 . GLU . 51181 1 153 . ARG . 51181 1 154 . MET . 51181 1 155 . LEU . 51181 1 156 . ASP . 51181 1 157 . ASP . 51181 1 158 . ASN . 51181 1 159 . ARG . 51181 1 160 . ARG . 51181 1 161 . HIS . 51181 1 162 . HIS . 51181 1 163 . HIS . 51181 1 164 . HIS . 51181 1 165 . HIS . 51181 1 166 . HIS . 51181 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 51181 1 . PRO 2 2 51181 1 . PRO 3 3 51181 1 . MET 4 4 51181 1 . LEU 5 5 51181 1 . SER 6 6 51181 1 . GLY 7 7 51181 1 . LEU 8 8 51181 1 . LEU 9 9 51181 1 . ALA 10 10 51181 1 . ARG 11 11 51181 1 . LEU 12 12 51181 1 . VAL 13 13 51181 1 . LYS 14 14 51181 1 . LEU 15 15 51181 1 . LEU 16 16 51181 1 . LEU 17 17 51181 1 . GLY 18 18 51181 1 . ARG 19 19 51181 1 . HIS 20 20 51181 1 . GLY 21 21 51181 1 . SER 22 22 51181 1 . ALA 23 23 51181 1 . LEU 24 24 51181 1 . HIS 25 25 51181 1 . TRP 26 26 51181 1 . ARG 27 27 51181 1 . ALA 28 28 51181 1 . ALA 29 29 51181 1 . GLY 30 30 51181 1 . ALA 31 31 51181 1 . ALA 32 32 51181 1 . THR 33 33 51181 1 . VAL 34 34 51181 1 . LEU 35 35 51181 1 . LEU 36 36 51181 1 . VAL 37 37 51181 1 . ILE 38 38 51181 1 . VAL 39 39 51181 1 . LEU 40 40 51181 1 . LEU 41 41 51181 1 . ALA 42 42 51181 1 . GLY 43 43 51181 1 . SER 44 44 51181 1 . TYR 45 45 51181 1 . LEU 46 46 51181 1 . ALA 47 47 51181 1 . VAL 48 48 51181 1 . LEU 49 49 51181 1 . ALA 50 50 51181 1 . GLU 51 51 51181 1 . ARG 52 52 51181 1 . GLY 53 53 51181 1 . ALA 54 54 51181 1 . PRO 55 55 51181 1 . GLY 56 56 51181 1 . ALA 57 57 51181 1 . GLN 58 58 51181 1 . LEU 59 59 51181 1 . ILE 60 60 51181 1 . THR 61 61 51181 1 . TYR 62 62 51181 1 . PRO 63 63 51181 1 . ARG 64 64 51181 1 . ALA 65 65 51181 1 . LEU 66 66 51181 1 . TRP 67 67 51181 1 . TRP 68 68 51181 1 . SER 69 69 51181 1 . VAL 70 70 51181 1 . VAL 71 71 51181 1 . THR 72 72 51181 1 . ALA 73 73 51181 1 . THR 74 74 51181 1 . THR 75 75 51181 1 . VAL 76 76 51181 1 . GLY 77 77 51181 1 . TYR 78 78 51181 1 . GLY 79 79 51181 1 . ASP 80 80 51181 1 . LEU 81 81 51181 1 . TYR 82 82 51181 1 . PRO 83 83 51181 1 . VAL 84 84 51181 1 . THR 85 85 51181 1 . LEU 86 86 51181 1 . TRP 87 87 51181 1 . GLY 88 88 51181 1 . ARG 89 89 51181 1 . LEU 90 90 51181 1 . VAL 91 91 51181 1 . ALA 92 92 51181 1 . VAL 93 93 51181 1 . VAL 94 94 51181 1 . VAL 95 95 51181 1 . MET 96 96 51181 1 . VAL 97 97 51181 1 . ALA 98 98 51181 1 . GLY 99 99 51181 1 . ILE 100 100 51181 1 . THR 101 101 51181 1 . SER 102 102 51181 1 . PHE 103 103 51181 1 . GLY 104 104 51181 1 . LEU 105 105 51181 1 . VAL 106 106 51181 1 . THR 107 107 51181 1 . ALA 108 108 51181 1 . ALA 109 109 51181 1 . LEU 110 110 51181 1 . ALA 111 111 51181 1 . THR 112 112 51181 1 . TRP 113 113 51181 1 . PHE 114 114 51181 1 . VAL 115 115 51181 1 . GLY 116 116 51181 1 . ARG 117 117 51181 1 . GLU 118 118 51181 1 . GLN 119 119 51181 1 . GLU 120 120 51181 1 . ARG 121 121 51181 1 . ARG 122 122 51181 1 . GLY 123 123 51181 1 . HIS 124 124 51181 1 . PHE 125 125 51181 1 . VAL 126 126 51181 1 . ARG 127 127 51181 1 . HIS 128 128 51181 1 . SER 129 129 51181 1 . GLU 130 130 51181 1 . LYS 131 131 51181 1 . ALA 132 132 51181 1 . ALA 133 133 51181 1 . GLU 134 134 51181 1 . GLU 135 135 51181 1 . ALA 136 136 51181 1 . TYR 137 137 51181 1 . THR 138 138 51181 1 . ARG 139 139 51181 1 . THR 140 140 51181 1 . THR 141 141 51181 1 . ARG 142 142 51181 1 . ALA 143 143 51181 1 . LEU 144 144 51181 1 . HIS 145 145 51181 1 . GLU 146 146 51181 1 . ARG 147 147 51181 1 . PHE 148 148 51181 1 . ASP 149 149 51181 1 . ARG 150 150 51181 1 . LEU 151 151 51181 1 . GLU 152 152 51181 1 . ARG 153 153 51181 1 . MET 154 154 51181 1 . LEU 155 155 51181 1 . ASP 156 156 51181 1 . ASP 157 157 51181 1 . ASN 158 158 51181 1 . ARG 159 159 51181 1 . ARG 160 160 51181 1 . HIS 161 161 51181 1 . HIS 162 162 51181 1 . HIS 163 163 51181 1 . HIS 164 164 51181 1 . HIS 165 165 51181 1 . HIS 166 166 51181 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 51181 _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 . . . . . . . . . . . . . 51181 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 51181 _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 . . . 51181 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51181 _Sample.ID 1 _Sample.Name 'KcsA E71V 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 E71V' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51181 1 2 'potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 51181 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51181 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51181 _Sample.ID 2 _Sample.Name 'KcsA E71V pH 7, 5mM 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 E71V' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51181 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51181 2 3 'barium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51181 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51181 _Sample.ID 3 _Sample.Name 'KcsA E71V pH 3, 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 E71V' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51181 3 2 'sodium citrate' 'natural abundance' . . . . . . 20 . . mM . . . . 51181 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51181 _Sample.ID 4 _Sample.Name 'KcsA E71V pH 3, 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 E71V' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 . . mg 0.3 . . . 51181 4 2 'sodium citrate' 'natural abundance' . . . . . . 20 . . mM . . . . 51181 4 3 'barium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51181 4 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 51181 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'KcsA E71V 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 51181 1 temperature 305 . K 51181 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 51181 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'KcsA E71V 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 51181 2 temperature 305 . K 51181 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 51181 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'KcsA E71V pH 3, 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 3 . pH 51181 3 temperature 305 . K 51181 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 51181 _Sample_condition_list.ID 4 _Sample_condition_list.Name 'KcsA E71V pH 3, 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 3 . pH 51181 4 temperature 305 . K 51181 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51181 _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' . 51181 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51181 _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' . 51181 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 51181 _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 51181 _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 51181 _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 51181 _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 . . . . . . . . . . . . . . . . . 51181 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 3 '2D CC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51181 1 4 '2D NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 5 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 6 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 7 '2D CC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51181 1 8 '2D NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 9 '3D HNCO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 10 '3D HNCA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 11 '2D CC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51181 1 12 '2D NH' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 13 '3D HNCO' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 14 '3D HNCA' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 1 15 '2D CC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51181 1 16 '2D NH' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51181 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 51181 _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 . . . . . 51181 1 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 51181 1 N 15 histidine nitrogen . . . . ppm 175.17 external direct 1 . . . . . 51181 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 51181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'KcsA E71V 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' . . . 51181 1 2 '3D HNCA' . . . 51181 1 3 '2D CC' . . . 51181 1 4 '2D NH' . . . 51181 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 . . 51181 1 2 $software_2 . . 51181 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 42 42 ALA H H 1 9.46 0.03 . . . . . . . 42 ALA H . 51181 1 2 . 1 . 1 42 42 ALA C C 13 179.81 0.3 . . . . . . . 42 ALA C . 51181 1 3 . 1 . 1 42 42 ALA CA C 13 54.83 0.3 . . . . . . . 42 ALA CA . 51181 1 4 . 1 . 1 42 42 ALA N N 15 121.06 0.5 . . . . . . . 42 ALA N . 51181 1 5 . 1 . 1 43 43 GLY H H 1 9.21 0.03 . . . . . . . 43 GLY H . 51181 1 6 . 1 . 1 43 43 GLY C C 13 175.9 0.3 . . . . . . . 43 GLY C . 51181 1 7 . 1 . 1 43 43 GLY CA C 13 47.3 0.3 . . . . . . . 43 GLY CA . 51181 1 8 . 1 . 1 43 43 GLY N N 15 109.78 0.5 . . . . . . . 43 GLY N . 51181 1 9 . 1 . 1 44 44 SER H H 1 7.59 0.03 . . . . . . . 44 SER H . 51181 1 10 . 1 . 1 44 44 SER C C 13 174.32 0.3 . . . . . . . 44 SER C . 51181 1 11 . 1 . 1 44 44 SER CA C 13 64.8 0.3 . . . . . . . 44 SER CA . 51181 1 12 . 1 . 1 44 44 SER CB C 13 63.1 0.3 . . . . . . . 44 SER CB . 51181 1 13 . 1 . 1 44 44 SER N N 15 115.52 0.5 . . . . . . . 44 SER N . 51181 1 14 . 1 . 1 45 45 TYR H H 1 7.04 0.03 . . . . . . . 45 TYR H . 51181 1 15 . 1 . 1 45 45 TYR CA C 13 61.98 0.3 . . . . . . . 45 TYR CA . 51181 1 16 . 1 . 1 45 45 TYR N N 15 120.26 0.5 . . . . . . . 45 TYR N . 51181 1 17 . 1 . 1 48 48 VAL H H 1 7.12 0.03 . . . . . . . 48 VAL H . 51181 1 18 . 1 . 1 48 48 VAL C C 13 178.5 0.3 . . . . . . . 48 VAL C . 51181 1 19 . 1 . 1 48 48 VAL CA C 13 66.03 0.3 . . . . . . . 48 VAL CA . 51181 1 20 . 1 . 1 48 48 VAL CB C 13 31.36 0.3 . . . . . . . 48 VAL CB . 51181 1 21 . 1 . 1 48 48 VAL N N 15 116.64 0.5 . . . . . . . 48 VAL N . 51181 1 22 . 1 . 1 54 54 ALA H H 1 7.89 0.03 . . . . . . . 54 ALA H . 51181 1 23 . 1 . 1 54 54 ALA C C 13 176.5 0.3 . . . . . . . 54 ALA C . 51181 1 24 . 1 . 1 54 54 ALA CA C 13 50.34 0.3 . . . . . . . 54 ALA CA . 51181 1 25 . 1 . 1 54 54 ALA CB C 13 18.19 0.3 . . . . . . . 54 ALA CB . 51181 1 26 . 1 . 1 54 54 ALA N N 15 126.12 0.5 . . . . . . . 54 ALA N . 51181 1 27 . 1 . 1 55 55 PRO CA C 13 63.83 0.3 . . . . . . . 55 PRO CA . 51181 1 28 . 1 . 1 55 55 PRO CB C 13 31.47 0.3 . . . . . . . 55 PRO CB . 51181 1 29 . 1 . 1 55 55 PRO CD C 13 50.4 0.3 . . . . . . . 55 PRO CD . 51181 1 30 . 1 . 1 56 56 GLY H H 1 8.83 0.03 . . . . . . . 56 GLY H . 51181 1 31 . 1 . 1 56 56 GLY CA C 13 47.53 0.3 . . . . . . . 56 GLY CA . 51181 1 32 . 1 . 1 56 56 GLY N N 15 112.36 0.5 . . . . . . . 56 GLY N . 51181 1 33 . 1 . 1 57 57 ALA H H 1 7.50 0.03 . . . . . . . 57 ALA H . 51181 1 34 . 1 . 1 57 57 ALA C C 13 178.4 0.3 . . . . . . . 57 ALA C . 51181 1 35 . 1 . 1 57 57 ALA CA C 13 53.47 0.3 . . . . . . . 57 ALA CA . 51181 1 36 . 1 . 1 57 57 ALA N N 15 121.55 0.5 . . . . . . . 57 ALA N . 51181 1 37 . 1 . 1 59 59 LEU C C 13 174.99 0.3 . . . . . . . 59 LEU C . 51181 1 38 . 1 . 1 59 59 LEU CA C 13 53.52 0.3 . . . . . . . 59 LEU CA . 51181 1 39 . 1 . 1 59 59 LEU CB C 13 39.76 0.3 . . . . . . . 59 LEU CB . 51181 1 40 . 1 . 1 59 59 LEU CG C 13 25.05 0.3 . . . . . . . 59 LEU CG . 51181 1 41 . 1 . 1 60 60 ILE H H 1 7.00 0.03 . . . . . . . 60 ILE H . 51181 1 42 . 1 . 1 60 60 ILE C C 13 174.5 0.3 . . . . . . . 60 ILE C . 51181 1 43 . 1 . 1 60 60 ILE CA C 13 61.72 0.3 . . . . . . . 60 ILE CA . 51181 1 44 . 1 . 1 60 60 ILE N N 15 106.45 0.5 . . . . . . . 60 ILE N . 51181 1 45 . 1 . 1 61 61 THR H H 1 7.40 0.03 . . . . . . . 61 THR H . 51181 1 46 . 1 . 1 61 61 THR C C 13 173.52 0.3 . . . . . . . 61 THR C . 51181 1 47 . 1 . 1 61 61 THR CA C 13 59.15 0.3 . . . . . . . 61 THR CA . 51181 1 48 . 1 . 1 61 61 THR CB C 13 71.74 0.3 . . . . . . . 61 THR CB . 51181 1 49 . 1 . 1 61 61 THR N N 15 110.4 0.5 . . . . . . . 61 THR N . 51181 1 50 . 1 . 1 62 62 TYR H H 1 10.18 0.03 . . . . . . . 62 TYR H . 51181 1 51 . 1 . 1 62 62 TYR C C 13 173.9 0.3 . . . . . . . 62 TYR C . 51181 1 52 . 1 . 1 62 62 TYR CA C 13 64.19 0.3 . . . . . . . 62 TYR CA . 51181 1 53 . 1 . 1 62 62 TYR CB C 13 36.72 0.3 . . . . . . . 62 TYR CB . 51181 1 54 . 1 . 1 62 62 TYR N N 15 124.35 0.5 . . . . . . . 62 TYR N . 51181 1 55 . 1 . 1 64 64 ARG H H 1 7.01 0.03 . . . . . . . 64 ARG H . 51181 1 56 . 1 . 1 64 64 ARG CA C 13 60.2 0.3 . . . . . . . 64 ARG CA . 51181 1 57 . 1 . 1 64 64 ARG CB C 13 31.4 0.3 . . . . . . . 64 ARG CB . 51181 1 58 . 1 . 1 64 64 ARG N N 15 113.38 0.5 . . . . . . . 64 ARG N . 51181 1 59 . 1 . 1 66 66 LEU H H 1 8.89 0.03 . . . . . . . 66 LEU H . 51181 1 60 . 1 . 1 66 66 LEU CA C 13 58.31 0.3 . . . . . . . 66 LEU CA . 51181 1 61 . 1 . 1 66 66 LEU N N 15 121.38 0.5 . . . . . . . 66 LEU N . 51181 1 62 . 1 . 1 67 67 TRP H H 1 8.89 0.03 . . . . . . . 67 TRP H . 51181 1 63 . 1 . 1 67 67 TRP HE1 H 1 11.91 0.03 . . . . . . . 67 TRP HE1 . 51181 1 64 . 1 . 1 67 67 TRP CA C 13 58.31 0.3 . . . . . . . 67 TRP CA . 51181 1 65 . 1 . 1 67 67 TRP N N 15 121.38 0.5 . . . . . . . 67 TRP N . 51181 1 66 . 1 . 1 67 67 TRP NE1 N 15 133.18 0.5 . . . . . . . 67 TRP NE1 . 51181 1 67 . 1 . 1 68 68 TRP H H 1 8.56 0.03 . . . . . . . 68 TRP H . 51181 1 68 . 1 . 1 68 68 TRP C C 13 179.4 0.3 . . . . . . . 68 TRP C . 51181 1 69 . 1 . 1 68 68 TRP CA C 13 60.83 0.3 . . . . . . . 68 TRP CA . 51181 1 70 . 1 . 1 68 68 TRP N N 15 119.26 0.5 . . . . . . . 68 TRP N . 51181 1 71 . 1 . 1 69 69 SER H H 1 9.85 0.03 . . . . . . . 69 SER H . 51181 1 72 . 1 . 1 69 69 SER C C 13 176.14 0.3 . . . . . . . 69 SER C . 51181 1 73 . 1 . 1 69 69 SER CA C 13 63.34 0.3 . . . . . . . 69 SER CA . 51181 1 74 . 1 . 1 69 69 SER CB C 13 60.81 0.3 . . . . . . . 69 SER CB . 51181 1 75 . 1 . 1 69 69 SER N N 15 123.14 0.5 . . . . . . . 69 SER N . 51181 1 76 . 1 . 1 70 70 VAL H H 1 7.44 0.03 . . . . . . . 70 VAL H . 51181 1 77 . 1 . 1 70 70 VAL CA C 13 66.5 0.3 . . . . . . . 70 VAL CA . 51181 1 78 . 1 . 1 70 70 VAL N N 15 124.24 0.5 . . . . . . . 70 VAL N . 51181 1 79 . 1 . 1 72 72 THR C C 13 174.9 0.3 . . . . . . . 72 THR C . 51181 1 80 . 1 . 1 72 72 THR CA C 13 67.45 0.3 . . . . . . . 72 THR CA . 51181 1 81 . 1 . 1 72 72 THR CB C 13 68.8 0.3 . . . . . . . 72 THR CB . 51181 1 82 . 1 . 1 73 73 ALA H H 1 8.11 0.03 . . . . . . . 73 ALA H . 51181 1 83 . 1 . 1 73 73 ALA C C 13 176.55 0.3 . . . . . . . 73 ALA C . 51181 1 84 . 1 . 1 73 73 ALA CA C 13 55.56 0.3 . . . . . . . 73 ALA CA . 51181 1 85 . 1 . 1 73 73 ALA N N 15 124.11 0.5 . . . . . . . 73 ALA N . 51181 1 86 . 1 . 1 74 74 THR H H 1 7.02 0.03 . . . . . . . 74 THR H . 51181 1 87 . 1 . 1 74 74 THR C C 13 176.6 0.3 . . . . . . . 74 THR C . 51181 1 88 . 1 . 1 74 74 THR CA C 13 61.72 0.3 . . . . . . . 74 THR CA . 51181 1 89 . 1 . 1 74 74 THR CB C 13 70.49 0.3 . . . . . . . 74 THR CB . 51181 1 90 . 1 . 1 74 74 THR N N 15 99.45 0.5 . . . . . . . 74 THR N . 51181 1 91 . 1 . 1 75 75 THR H H 1 7.71 0.03 . . . . . . . 75 THR H . 51181 1 92 . 1 . 1 75 75 THR C C 13 172.9 0.3 . . . . . . . 75 THR C . 51181 1 93 . 1 . 1 75 75 THR CA C 13 63.71 0.3 . . . . . . . 75 THR CA . 51181 1 94 . 1 . 1 75 75 THR CB C 13 68.93 0.3 . . . . . . . 75 THR CB . 51181 1 95 . 1 . 1 75 75 THR N N 15 111.3 0.5 . . . . . . . 75 THR N . 51181 1 96 . 1 . 1 76 76 VAL H H 1 7.24 0.03 . . . . . . . 76 VAL H . 51181 1 97 . 1 . 1 76 76 VAL C C 13 180.0 0.3 . . . . . . . 76 VAL C . 51181 1 98 . 1 . 1 76 76 VAL CA C 13 66.41 0.3 . . . . . . . 76 VAL CA . 51181 1 99 . 1 . 1 76 76 VAL N N 15 122.8 0.5 . . . . . . . 76 VAL N . 51181 1 100 . 1 . 1 77 77 GLY H H 1 7.71 0.03 . . . . . . . 77 GLY H . 51181 1 101 . 1 . 1 77 77 GLY C C 13 175.1 0.3 . . . . . . . 77 GLY C . 51181 1 102 . 1 . 1 77 77 GLY CA C 13 48.55 0.3 . . . . . . . 77 GLY CA . 51181 1 103 . 1 . 1 77 77 GLY N N 15 102.43 0.5 . . . . . . . 77 GLY N . 51181 1 104 . 1 . 1 78 78 TYR H H 1 5.85 0.03 . . . . . . . 78 TYR H . 51181 1 105 . 1 . 1 78 78 TYR C C 13 178.2 0.3 . . . . . . . 78 TYR C . 51181 1 106 . 1 . 1 78 78 TYR CA C 13 61.09 0.3 . . . . . . . 78 TYR CA . 51181 1 107 . 1 . 1 78 78 TYR CB C 13 39.07 0.3 . . . . . . . 78 TYR CB . 51181 1 108 . 1 . 1 78 78 TYR N N 15 114.4 0.5 . . . . . . . 78 TYR N . 51181 1 109 . 1 . 1 79 79 GLY H H 1 9.30 0.03 . . . . . . . 79 GLY H . 51181 1 110 . 1 . 1 79 79 GLY C C 13 174.1 0.3 . . . . . . . 79 GLY C . 51181 1 111 . 1 . 1 79 79 GLY CA C 13 45.58 0.3 . . . . . . . 79 GLY CA . 51181 1 112 . 1 . 1 79 79 GLY N N 15 100.87 0.5 . . . . . . . 79 GLY N . 51181 1 113 . 1 . 1 80 80 ASP H H 1 9.90 0.03 . . . . . . . 80 ASP H . 51181 1 114 . 1 . 1 80 80 ASP C C 13 176.1 0.3 . . . . . . . 80 ASP C . 51181 1 115 . 1 . 1 80 80 ASP CA C 13 56.21 0.3 . . . . . . . 80 ASP CA . 51181 1 116 . 1 . 1 80 80 ASP CB C 13 36.52 0.3 . . . . . . . 80 ASP CB . 51181 1 117 . 1 . 1 80 80 ASP CG C 13 179.72 0.3 . . . . . . . 80 ASP CG . 51181 1 118 . 1 . 1 80 80 ASP N N 15 119.39 0.5 . . . . . . . 80 ASP N . 51181 1 119 . 1 . 1 81 81 LEU H H 1 6.92 0.03 . . . . . . . 81 LEU H . 51181 1 120 . 1 . 1 81 81 LEU C C 13 176.3 0.3 . . . . . . . 81 LEU C . 51181 1 121 . 1 . 1 81 81 LEU CA C 13 53.13 0.3 . . . . . . . 81 LEU CA . 51181 1 122 . 1 . 1 81 81 LEU CB C 13 46.73 0.3 . . . . . . . 81 LEU CB . 51181 1 123 . 1 . 1 81 81 LEU N N 15 117.0 0.5 . . . . . . . 81 LEU N . 51181 1 124 . 1 . 1 82 82 TYR H H 1 7.81 0.03 . . . . . . . 82 TYR H . 51181 1 125 . 1 . 1 82 82 TYR C C 13 172.0 0.3 . . . . . . . 82 TYR C . 51181 1 126 . 1 . 1 82 82 TYR CA C 13 55.78 0.3 . . . . . . . 82 TYR CA . 51181 1 127 . 1 . 1 82 82 TYR CB C 13 34.9 0.3 . . . . . . . 82 TYR CB . 51181 1 128 . 1 . 1 82 82 TYR N N 15 114.99 0.5 . . . . . . . 82 TYR N . 51181 1 129 . 1 . 1 83 83 PRO C C 13 176.58 0.3 . . . . . . . 83 PRO C . 51181 1 130 . 1 . 1 84 84 VAL H H 1 11.11 0.03 . . . . . . . 84 VAL H . 51181 1 131 . 1 . 1 84 84 VAL C C 13 176.35 0.3 . . . . . . . 84 VAL C . 51181 1 132 . 1 . 1 84 84 VAL CA C 13 60.62 0.3 . . . . . . . 84 VAL CA . 51181 1 133 . 1 . 1 84 84 VAL N N 15 119.4 0.5 . . . . . . . 84 VAL N . 51181 1 134 . 1 . 1 85 85 THR H H 1 9.21 0.03 . . . . . . . 85 THR H . 51181 1 135 . 1 . 1 85 85 THR C C 13 174.8 0.3 . . . . . . . 85 THR C . 51181 1 136 . 1 . 1 85 85 THR CA C 13 61.15 0.3 . . . . . . . 85 THR CA . 51181 1 137 . 1 . 1 85 85 THR CB C 13 72.46 0.3 . . . . . . . 85 THR CB . 51181 1 138 . 1 . 1 85 85 THR N N 15 117.06 0.5 . . . . . . . 85 THR N . 51181 1 139 . 1 . 1 86 86 LEU C C 13 178.2 0.3 . . . . . . . 86 LEU C . 51181 1 140 . 1 . 1 86 86 LEU CB C 13 41.59 0.3 . . . . . . . 86 LEU CB . 51181 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 51181 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'KcsA_E71V 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' . . . 51181 2 6 '3D HNCA' . . . 51181 2 7 '2D CC' . . . 51181 2 8 '2D NH' . . . 51181 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 . . 51181 2 2 $software_2 . . 51181 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 13 180.55 0.3 . . . . . . . 41 LEU C . 51181 2 2 . 1 . 1 42 42 ALA H H 1 9.38 0.03 . . . . . . . 42 ALA H . 51181 2 3 . 1 . 1 42 42 ALA C C 13 179.92 0.3 . . . . . . . 42 ALA C . 51181 2 4 . 1 . 1 42 42 ALA CA C 13 54.48 0.3 . . . . . . . 42 ALA CA . 51181 2 5 . 1 . 1 42 42 ALA N N 15 120.76 0.5 . . . . . . . 42 ALA N . 51181 2 6 . 1 . 1 43 43 GLY H H 1 9.16 0.03 . . . . . . . 43 GLY H . 51181 2 7 . 1 . 1 43 43 GLY C C 13 175.84 0.3 . . . . . . . 43 GLY C . 51181 2 8 . 1 . 1 43 43 GLY CA C 13 47.34 0.3 . . . . . . . 43 GLY CA . 51181 2 9 . 1 . 1 43 43 GLY N N 15 109.73 0.5 . . . . . . . 43 GLY N . 51181 2 10 . 1 . 1 44 44 SER H H 1 7.61 0.03 . . . . . . . 44 SER H . 51181 2 11 . 1 . 1 44 44 SER C C 13 174.37 0.3 . . . . . . . 44 SER C . 51181 2 12 . 1 . 1 44 44 SER CA C 13 64.6 0.3 . . . . . . . 44 SER CA . 51181 2 13 . 1 . 1 44 44 SER CB C 13 63.2 0.3 . . . . . . . 44 SER CB . 51181 2 14 . 1 . 1 44 44 SER N N 15 115.41 0.5 . . . . . . . 44 SER N . 51181 2 15 . 1 . 1 45 45 TYR H H 1 7.03 0.03 . . . . . . . 45 TYR H . 51181 2 16 . 1 . 1 45 45 TYR CA C 13 61.45 0.3 . . . . . . . 45 TYR CA . 51181 2 17 . 1 . 1 45 45 TYR N N 15 120.29 0.5 . . . . . . . 45 TYR N . 51181 2 18 . 1 . 1 47 47 ALA C C 13 178.12 0.3 . . . . . . . 47 ALA C . 51181 2 19 . 1 . 1 48 48 VAL H H 1 7.03 0.03 . . . . . . . 48 VAL H . 51181 2 20 . 1 . 1 48 48 VAL CA C 13 65.71 0.3 . . . . . . . 48 VAL CA . 51181 2 21 . 1 . 1 48 48 VAL CB C 13 30.59 0.3 . . . . . . . 48 VAL CB . 51181 2 22 . 1 . 1 48 48 VAL N N 15 116.92 0.5 . . . . . . . 48 VAL N . 51181 2 23 . 1 . 1 53 53 GLY C C 13 174.28 0.3 . . . . . . . 53 GLY C . 51181 2 24 . 1 . 1 54 54 ALA H H 1 7.91 0.03 . . . . . . . 54 ALA H . 51181 2 25 . 1 . 1 54 54 ALA C C 13 176.22 0.3 . . . . . . . 54 ALA C . 51181 2 26 . 1 . 1 54 54 ALA CA C 13 49.88 0.3 . . . . . . . 54 ALA CA . 51181 2 27 . 1 . 1 54 54 ALA N N 15 125.99 0.5 . . . . . . . 54 ALA N . 51181 2 28 . 1 . 1 55 55 PRO C C 13 177.84 0.3 . . . . . . . 55 PRO C . 51181 2 29 . 1 . 1 56 56 GLY H H 1 8.72 0.03 . . . . . . . 56 GLY H . 51181 2 30 . 1 . 1 56 56 GLY C C 13 174.25 0.3 . . . . . . . 56 GLY C . 51181 2 31 . 1 . 1 56 56 GLY N N 15 112.56 0.5 . . . . . . . 56 GLY N . 51181 2 32 . 1 . 1 57 57 ALA H H 1 7.47 0.03 . . . . . . . 57 ALA H . 51181 2 33 . 1 . 1 57 57 ALA CA C 13 53.22 0.3 . . . . . . . 57 ALA CA . 51181 2 34 . 1 . 1 57 57 ALA N N 15 121.9 0.5 . . . . . . . 57 ALA N . 51181 2 35 . 1 . 1 59 59 LEU C C 13 174.57 0.3 . . . . . . . 59 LEU C . 51181 2 36 . 1 . 1 59 59 LEU CA C 13 53.2 0.3 . . . . . . . 59 LEU CA . 51181 2 37 . 1 . 1 59 59 LEU CB C 13 39.6 0.3 . . . . . . . 59 LEU CB . 51181 2 38 . 1 . 1 60 60 ILE H H 1 7.04 0.03 . . . . . . . 60 ILE H . 51181 2 39 . 1 . 1 60 60 ILE C C 13 175.89 0.3 . . . . . . . 60 ILE C . 51181 2 40 . 1 . 1 60 60 ILE CA C 13 61.74 0.3 . . . . . . . 60 ILE CA . 51181 2 41 . 1 . 1 60 60 ILE N N 15 106.58 0.5 . . . . . . . 60 ILE N . 51181 2 42 . 1 . 1 61 61 THR H H 1 7.38 0.03 . . . . . . . 61 THR H . 51181 2 43 . 1 . 1 61 61 THR C C 13 173.89 0.3 . . . . . . . 61 THR C . 51181 2 44 . 1 . 1 61 61 THR CA C 13 58.74 0.3 . . . . . . . 61 THR CA . 51181 2 45 . 1 . 1 61 61 THR CB C 13 71.75 0.3 . . . . . . . 61 THR CB . 51181 2 46 . 1 . 1 61 61 THR N N 15 110.3 0.5 . . . . . . . 61 THR N . 51181 2 47 . 1 . 1 62 62 TYR H H 1 10.32 0.03 . . . . . . . 62 TYR H . 51181 2 48 . 1 . 1 62 62 TYR CA C 13 63.83 0.3 . . . . . . . 62 TYR CA . 51181 2 49 . 1 . 1 62 62 TYR N N 15 124.55 0.5 . . . . . . . 62 TYR N . 51181 2 50 . 1 . 1 63 63 PRO C C 13 178.73 0.3 . . . . . . . 63 PRO C . 51181 2 51 . 1 . 1 64 64 ARG H H 1 7.03 0.03 . . . . . . . 64 ARG H . 51181 2 52 . 1 . 1 64 64 ARG CA C 13 60.42 0.3 . . . . . . . 64 ARG CA . 51181 2 53 . 1 . 1 64 64 ARG N N 15 113.58 0.5 . . . . . . . 64 ARG N . 51181 2 54 . 1 . 1 65 65 ALA C C 13 178.65 0.3 . . . . . . . 65 ALA C . 51181 2 55 . 1 . 1 66 66 LEU H H 1 8.86 0.03 . . . . . . . 66 LEU H . 51181 2 56 . 1 . 1 66 66 LEU C C 13 180.28 0.3 . . . . . . . 66 LEU C . 51181 2 57 . 1 . 1 66 66 LEU CA C 13 57.74 0.3 . . . . . . . 66 LEU CA . 51181 2 58 . 1 . 1 66 66 LEU N N 15 121.51 0.5 . . . . . . . 66 LEU N . 51181 2 59 . 1 . 1 67 67 TRP H H 1 7.62 0.03 . . . . . . . 67 TRP H . 51181 2 60 . 1 . 1 67 67 TRP CA C 13 59.23 0.3 . . . . . . . 67 TRP CA . 51181 2 61 . 1 . 1 67 67 TRP N N 15 120.01 0.5 . . . . . . . 67 TRP N . 51181 2 62 . 1 . 1 68 68 TRP H H 1 8.57 0.03 . . . . . . . 68 TRP H . 51181 2 63 . 1 . 1 68 68 TRP C C 13 179.48 0.3 . . . . . . . 68 TRP C . 51181 2 64 . 1 . 1 68 68 TRP CA C 13 60.79 0.3 . . . . . . . 68 TRP CA . 51181 2 65 . 1 . 1 68 68 TRP N N 15 119.16 0.5 . . . . . . . 68 TRP N . 51181 2 66 . 1 . 1 69 69 SER H H 1 9.83 0.03 . . . . . . . 69 SER H . 51181 2 67 . 1 . 1 69 69 SER C C 13 175.97 0.3 . . . . . . . 69 SER C . 51181 2 68 . 1 . 1 69 69 SER CA C 13 63.29 0.3 . . . . . . . 69 SER CA . 51181 2 69 . 1 . 1 69 69 SER N N 15 123.33 0.5 . . . . . . . 69 SER N . 51181 2 70 . 1 . 1 70 70 VAL H H 1 7.35 0.03 . . . . . . . 70 VAL H . 51181 2 71 . 1 . 1 70 70 VAL CA C 13 66.48 0.3 . . . . . . . 70 VAL CA . 51181 2 72 . 1 . 1 70 70 VAL N N 15 124.53 0.5 . . . . . . . 70 VAL N . 51181 2 73 . 1 . 1 72 72 THR C C 13 174.91 0.3 . . . . . . . 72 THR C . 51181 2 74 . 1 . 1 72 72 THR CA C 13 67.43 0.3 . . . . . . . 72 THR CA . 51181 2 75 . 1 . 1 72 72 THR CB C 13 68.68 0.3 . . . . . . . 72 THR CB . 51181 2 76 . 1 . 1 73 73 ALA H H 1 8.46 0.03 . . . . . . . 73 ALA H . 51181 2 77 . 1 . 1 73 73 ALA C C 13 176.18 0.3 . . . . . . . 73 ALA C . 51181 2 78 . 1 . 1 73 73 ALA CA C 13 55.55 0.3 . . . . . . . 73 ALA CA . 51181 2 79 . 1 . 1 73 73 ALA N N 15 124.06 0.5 . . . . . . . 73 ALA N . 51181 2 80 . 1 . 1 74 74 THR H H 1 6.95 0.03 . . . . . . . 74 THR H . 51181 2 81 . 1 . 1 74 74 THR C C 13 176.68 0.3 . . . . . . . 74 THR C . 51181 2 82 . 1 . 1 74 74 THR CA C 13 61.93 0.3 . . . . . . . 74 THR CA . 51181 2 83 . 1 . 1 74 74 THR CB C 13 70.73 0.3 . . . . . . . 74 THR CB . 51181 2 84 . 1 . 1 74 74 THR N N 15 98.01 0.5 . . . . . . . 74 THR N . 51181 2 85 . 1 . 1 75 75 THR H H 1 7.46 0.03 . . . . . . . 75 THR H . 51181 2 86 . 1 . 1 75 75 THR C C 13 173.11 0.3 . . . . . . . 75 THR C . 51181 2 87 . 1 . 1 75 75 THR CA C 13 64.14 0.3 . . . . . . . 75 THR CA . 51181 2 88 . 1 . 1 75 75 THR CB C 13 69.11 0.3 . . . . . . . 75 THR CB . 51181 2 89 . 1 . 1 75 75 THR N N 15 110.9 0.5 . . . . . . . 75 THR N . 51181 2 90 . 1 . 1 76 76 VAL H H 1 7.62 0.03 . . . . . . . 76 VAL H . 51181 2 91 . 1 . 1 76 76 VAL C C 13 179.82 0.3 . . . . . . . 76 VAL C . 51181 2 92 . 1 . 1 76 76 VAL CA C 13 67.35 0.3 . . . . . . . 76 VAL CA . 51181 2 93 . 1 . 1 76 76 VAL N N 15 126.94 0.5 . . . . . . . 76 VAL N . 51181 2 94 . 1 . 1 77 77 GLY H H 1 7.91 0.03 . . . . . . . 77 GLY H . 51181 2 95 . 1 . 1 77 77 GLY C C 13 173.15 0.3 . . . . . . . 77 GLY C . 51181 2 96 . 1 . 1 77 77 GLY CA C 13 47.74 0.3 . . . . . . . 77 GLY CA . 51181 2 97 . 1 . 1 77 77 GLY N N 15 104.15 0.5 . . . . . . . 77 GLY N . 51181 2 98 . 1 . 1 78 78 TYR H H 1 5.66 0.03 . . . . . . . 78 TYR H . 51181 2 99 . 1 . 1 78 78 TYR C C 13 177.75 0.3 . . . . . . . 78 TYR C . 51181 2 100 . 1 . 1 78 78 TYR CA C 13 60.55 0.3 . . . . . . . 78 TYR CA . 51181 2 101 . 1 . 1 78 78 TYR CB C 13 39.26 0.3 . . . . . . . 78 TYR CB . 51181 2 102 . 1 . 1 78 78 TYR N N 15 112.02 0.5 . . . . . . . 78 TYR N . 51181 2 103 . 1 . 1 79 79 GLY H H 1 9.14 0.03 . . . . . . . 79 GLY H . 51181 2 104 . 1 . 1 79 79 GLY C C 13 174.32 0.3 . . . . . . . 79 GLY C . 51181 2 105 . 1 . 1 79 79 GLY CA C 13 45.53 0.3 . . . . . . . 79 GLY CA . 51181 2 106 . 1 . 1 79 79 GLY N N 15 100.35 0.5 . . . . . . . 79 GLY N . 51181 2 107 . 1 . 1 80 80 ASP H H 1 9.82 0.03 . . . . . . . 80 ASP H . 51181 2 108 . 1 . 1 80 80 ASP C C 13 176.03 0.3 . . . . . . . 80 ASP C . 51181 2 109 . 1 . 1 80 80 ASP CA C 13 56.12 0.3 . . . . . . . 80 ASP CA . 51181 2 110 . 1 . 1 80 80 ASP CB C 13 36.2 0.3 . . . . . . . 80 ASP CB . 51181 2 111 . 1 . 1 80 80 ASP N N 15 119.93 0.5 . . . . . . . 80 ASP N . 51181 2 112 . 1 . 1 81 81 LEU H H 1 6.83 0.03 . . . . . . . 81 LEU H . 51181 2 113 . 1 . 1 81 81 LEU C C 13 175.81 0.3 . . . . . . . 81 LEU C . 51181 2 114 . 1 . 1 81 81 LEU CA C 13 52.91 0.3 . . . . . . . 81 LEU CA . 51181 2 115 . 1 . 1 81 81 LEU CB C 13 47.2 0.3 . . . . . . . 81 LEU CB . 51181 2 116 . 1 . 1 81 81 LEU N N 15 116.47 0.5 . . . . . . . 81 LEU N . 51181 2 117 . 1 . 1 82 82 TYR H H 1 7.72 0.03 . . . . . . . 82 TYR H . 51181 2 118 . 1 . 1 82 82 TYR CA C 13 55.6 0.3 . . . . . . . 82 TYR CA . 51181 2 119 . 1 . 1 82 82 TYR CB C 13 35.17 0.3 . . . . . . . 82 TYR CB . 51181 2 120 . 1 . 1 82 82 TYR N N 15 115.32 0.5 . . . . . . . 82 TYR N . 51181 2 121 . 1 . 1 83 83 PRO C C 13 176.62 0.3 . . . . . . . 83 PRO C . 51181 2 122 . 1 . 1 84 84 VAL H H 1 11.06 0.03 . . . . . . . 84 VAL H . 51181 2 123 . 1 . 1 84 84 VAL C C 13 176.24 0.3 . . . . . . . 84 VAL C . 51181 2 124 . 1 . 1 84 84 VAL CA C 13 60.91 0.3 . . . . . . . 84 VAL CA . 51181 2 125 . 1 . 1 84 84 VAL N N 15 119.75 0.5 . . . . . . . 84 VAL N . 51181 2 126 . 1 . 1 85 85 THR H H 1 9.17 0.03 . . . . . . . 85 THR H . 51181 2 127 . 1 . 1 85 85 THR C C 13 175.2 0.3 . . . . . . . 85 THR C . 51181 2 128 . 1 . 1 85 85 THR CA C 13 60.74 0.3 . . . . . . . 85 THR CA . 51181 2 129 . 1 . 1 85 85 THR CB C 13 72.6 0.3 . . . . . . . 85 THR CB . 51181 2 130 . 1 . 1 85 85 THR N N 15 116.63 0.5 . . . . . . . 85 THR N . 51181 2 131 . 1 . 1 86 86 LEU H H 1 8.74 0.03 . . . . . . . 86 LEU H . 51181 2 132 . 1 . 1 86 86 LEU C C 13 178.15 0.3 . . . . . . . 86 LEU C . 51181 2 133 . 1 . 1 86 86 LEU CA C 13 58.74 0.3 . . . . . . . 86 LEU CA . 51181 2 134 . 1 . 1 86 86 LEU N N 15 123 0.5 . . . . . . . 86 LEU N . 51181 2 135 . 1 . 1 87 87 TRP H H 1 7.25 0.03 . . . . . . . 87 TRP H . 51181 2 136 . 1 . 1 87 87 TRP CA C 13 59.47 0.3 . . . . . . . 87 TRP CA . 51181 2 137 . 1 . 1 87 87 TRP N N 15 115.77 0.5 . . . . . . . 87 TRP N . 51181 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 51181 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'KcsA E71V pH 3, 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 9 '3D HNCO' . . . 51181 3 10 '3D HNCA' . . . 51181 3 11 '2D CC' . . . 51181 3 12 '2D NH' . . . 51181 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 . . 51181 3 2 $software_2 . . 51181 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 13 180.74 0.3 . . . . . . . 41 LEU C . 51181 3 2 . 1 . 1 42 42 ALA H H 1 9.36 0.03 . . . . . . . 42 ALA H . 51181 3 3 . 1 . 1 42 42 ALA C C 13 179.85 0.3 . . . . . . . 42 ALA C . 51181 3 4 . 1 . 1 42 42 ALA CA C 13 54.96 0.3 . . . . . . . 42 ALA CA . 51181 3 5 . 1 . 1 42 42 ALA N N 15 121.09 0.5 . . . . . . . 42 ALA N . 51181 3 6 . 1 . 1 43 43 GLY H H 1 9.31 0.03 . . . . . . . 43 GLY H . 51181 3 7 . 1 . 1 43 43 GLY C C 13 175.71 0.3 . . . . . . . 43 GLY C . 51181 3 8 . 1 . 1 43 43 GLY CA C 13 46.99 0.3 . . . . . . . 43 GLY CA . 51181 3 9 . 1 . 1 43 43 GLY N N 15 109.46 0.5 . . . . . . . 43 GLY N . 51181 3 10 . 1 . 1 44 44 SER H H 1 7.85 0.03 . . . . . . . 44 SER H . 51181 3 11 . 1 . 1 44 44 SER C C 13 174.3 0.3 . . . . . . . 44 SER C . 51181 3 12 . 1 . 1 44 44 SER CA C 13 64.03 0.3 . . . . . . . 44 SER CA . 51181 3 13 . 1 . 1 44 44 SER CB C 13 62.75 0.3 . . . . . . . 44 SER CB . 51181 3 14 . 1 . 1 44 44 SER N N 15 115.49 0.5 . . . . . . . 44 SER N . 51181 3 15 . 1 . 1 45 45 TYR H H 1 7.14 0.03 . . . . . . . 45 TYR H . 51181 3 16 . 1 . 1 45 45 TYR CA C 13 61.54 0.3 . . . . . . . 45 TYR CA . 51181 3 17 . 1 . 1 45 45 TYR N N 15 120.3 0.5 . . . . . . . 45 TYR N . 51181 3 18 . 1 . 1 47 47 ALA C C 13 178.44 0.3 . . . . . . . 47 ALA C . 51181 3 19 . 1 . 1 48 48 VAL H H 1 7.5 0.03 . . . . . . . 48 VAL H . 51181 3 20 . 1 . 1 48 48 VAL C C 13 178.22 0.3 . . . . . . . 48 VAL C . 51181 3 21 . 1 . 1 48 48 VAL CA C 13 65.62 0.3 . . . . . . . 48 VAL CA . 51181 3 22 . 1 . 1 48 48 VAL N N 15 116.74 0.5 . . . . . . . 48 VAL N . 51181 3 23 . 1 . 1 54 54 ALA H H 1 7.96 0.03 . . . . . . . 54 ALA H . 51181 3 24 . 1 . 1 54 54 ALA C C 13 176.26 0.3 . . . . . . . 54 ALA C . 51181 3 25 . 1 . 1 54 54 ALA CA C 13 50.0 0.3 . . . . . . . 54 ALA CA . 51181 3 26 . 1 . 1 54 54 ALA CB C 13 18.17 0.3 . . . . . . . 54 ALA CB . 51181 3 27 . 1 . 1 54 54 ALA N N 15 126.04 0.5 . . . . . . . 54 ALA N . 51181 3 28 . 1 . 1 55 55 PRO CA C 13 63.84 0.3 . . . . . . . 55 PRO CA . 51181 3 29 . 1 . 1 55 55 PRO CB C 13 31.48 0.3 . . . . . . . 55 PRO CB . 51181 3 30 . 1 . 1 57 57 ALA CA C 13 53.2 0.3 . . . . . . . 57 ALA CA . 51181 3 31 . 1 . 1 59 59 LEU C C 13 174.77 0.3 . . . . . . . 59 LEU C . 51181 3 32 . 1 . 1 59 59 LEU CA C 13 53.48 0.3 . . . . . . . 59 LEU CA . 51181 3 33 . 1 . 1 59 59 LEU CB C 13 39.57 0.3 . . . . . . . 59 LEU CB . 51181 3 34 . 1 . 1 60 60 ILE H H 1 7.11 0.03 . . . . . . . 60 ILE H . 51181 3 35 . 1 . 1 60 60 ILE C C 13 176.2 0.3 . . . . . . . 60 ILE C . 51181 3 36 . 1 . 1 60 60 ILE CA C 13 61.6 0.3 . . . . . . . 60 ILE CA . 51181 3 37 . 1 . 1 60 60 ILE N N 15 107.11 0.5 . . . . . . . 60 ILE N . 51181 3 38 . 1 . 1 61 61 THR H H 1 7.41 0.03 . . . . . . . 61 THR H . 51181 3 39 . 1 . 1 61 61 THR C C 13 173.34 0.3 . . . . . . . 61 THR C . 51181 3 40 . 1 . 1 61 61 THR CA C 13 58.84 0.3 . . . . . . . 61 THR CA . 51181 3 41 . 1 . 1 61 61 THR CB C 13 71.68 0.3 . . . . . . . 61 THR CB . 51181 3 42 . 1 . 1 61 61 THR N N 15 109.96 0.5 . . . . . . . 61 THR N . 51181 3 43 . 1 . 1 62 62 TYR H H 1 10.29 0.03 . . . . . . . 62 TYR H . 51181 3 44 . 1 . 1 62 62 TYR C C 13 174.1 0.3 . . . . . . . 62 TYR C . 51181 3 45 . 1 . 1 62 62 TYR CA C 13 63.81 0.3 . . . . . . . 62 TYR CA . 51181 3 46 . 1 . 1 62 62 TYR CB C 13 36.18 0.3 . . . . . . . 62 TYR CB . 51181 3 47 . 1 . 1 62 62 TYR N N 15 124.5 0.5 . . . . . . . 62 TYR N . 51181 3 48 . 1 . 1 64 64 ARG H H 1 7.14 0.03 . . . . . . . 64 ARG H . 51181 3 49 . 1 . 1 64 64 ARG CA C 13 60.35 0.3 . . . . . . . 64 ARG CA . 51181 3 50 . 1 . 1 64 64 ARG N N 15 113.71 0.5 . . . . . . . 64 ARG N . 51181 3 51 . 1 . 1 66 66 LEU H H 1 8.93 0.03 . . . . . . . 66 LEU H . 51181 3 52 . 1 . 1 66 66 LEU C C 13 180.03 0.3 . . . . . . . 66 LEU C . 51181 3 53 . 1 . 1 66 66 LEU CA C 13 57.82 0.3 . . . . . . . 66 LEU CA . 51181 3 54 . 1 . 1 66 66 LEU N N 15 120.96 0.5 . . . . . . . 66 LEU N . 51181 3 55 . 1 . 1 67 67 TRP H H 1 7.71 0.03 . . . . . . . 67 TRP H . 51181 3 56 . 1 . 1 67 67 TRP C C 13 175.97 0.3 . . . . . . . 67 TRP C . 51181 3 57 . 1 . 1 67 67 TRP CA C 13 59.07 0.3 . . . . . . . 67 TRP CA . 51181 3 58 . 1 . 1 67 67 TRP N N 15 119.91 0.5 . . . . . . . 67 TRP N . 51181 3 59 . 1 . 1 68 68 TRP H H 1 8.66 0.03 . . . . . . . 68 TRP H . 51181 3 60 . 1 . 1 68 68 TRP C C 13 179.43 0.3 . . . . . . . 68 TRP C . 51181 3 61 . 1 . 1 68 68 TRP CA C 13 60.64 0.3 . . . . . . . 68 TRP CA . 51181 3 62 . 1 . 1 68 68 TRP N N 15 119.15 0.5 . . . . . . . 68 TRP N . 51181 3 63 . 1 . 1 69 69 SER H H 1 9.83 0.03 . . . . . . . 69 SER H . 51181 3 64 . 1 . 1 69 69 SER C C 13 175.9 0.3 . . . . . . . 69 SER C . 51181 3 65 . 1 . 1 69 69 SER CA C 13 63.24 0.3 . . . . . . . 69 SER CA . 51181 3 66 . 1 . 1 69 69 SER N N 15 122.96 0.5 . . . . . . . 69 SER N . 51181 3 67 . 1 . 1 70 70 VAL H H 1 7.43 0.03 . . . . . . . 70 VAL H . 51181 3 68 . 1 . 1 70 70 VAL CA C 13 66.35 0.3 . . . . . . . 70 VAL CA . 51181 3 69 . 1 . 1 70 70 VAL N N 15 124.49 0.5 . . . . . . . 70 VAL N . 51181 3 70 . 1 . 1 72 72 THR C C 13 174.88 0.3 . . . . . . . 72 THR C . 51181 3 71 . 1 . 1 72 72 THR CA C 13 67.22 0.3 . . . . . . . 72 THR CA . 51181 3 72 . 1 . 1 72 72 THR CB C 13 68.55 0.3 . . . . . . . 72 THR CB . 51181 3 73 . 1 . 1 73 73 ALA H H 1 8.55 0.03 . . . . . . . 73 ALA H . 51181 3 74 . 1 . 1 73 73 ALA C C 13 176.2 0.3 . . . . . . . 73 ALA C . 51181 3 75 . 1 . 1 73 73 ALA CA C 13 55.47 0.3 . . . . . . . 73 ALA CA . 51181 3 76 . 1 . 1 73 73 ALA N N 15 124.14 0.5 . . . . . . . 73 ALA N . 51181 3 77 . 1 . 1 74 74 THR H H 1 6.83 0.03 . . . . . . . 74 THR H . 51181 3 78 . 1 . 1 74 74 THR C C 13 176.29 0.3 . . . . . . . 74 THR C . 51181 3 79 . 1 . 1 74 74 THR CA C 13 61.8 0.3 . . . . . . . 74 THR CA . 51181 3 80 . 1 . 1 74 74 THR CB C 13 70.31 0.3 . . . . . . . 74 THR CB . 51181 3 81 . 1 . 1 74 74 THR N N 15 98.52 0.5 . . . . . . . 74 THR N . 51181 3 82 . 1 . 1 75 75 THR H H 1 7.42 0.03 . . . . . . . 75 THR H . 51181 3 83 . 1 . 1 75 75 THR C C 13 171.7 0.3 . . . . . . . 75 THR C . 51181 3 84 . 1 . 1 75 75 THR CA C 13 64.1 0.3 . . . . . . . 75 THR CA . 51181 3 85 . 1 . 1 75 75 THR CB C 13 68.88 0.3 . . . . . . . 75 THR CB . 51181 3 86 . 1 . 1 75 75 THR N N 15 109.96 0.5 . . . . . . . 75 THR N . 51181 3 87 . 1 . 1 76 76 VAL H H 1 7.13 0.03 . . . . . . . 76 VAL H . 51181 3 88 . 1 . 1 76 76 VAL C C 13 179.2 0.3 . . . . . . . 76 VAL C . 51181 3 89 . 1 . 1 76 76 VAL CA C 13 67.3 0.3 . . . . . . . 76 VAL CA . 51181 3 90 . 1 . 1 76 76 VAL N N 15 123.14 0.5 . . . . . . . 76 VAL N . 51181 3 91 . 1 . 1 77 77 GLY H H 1 7.97 0.03 . . . . . . . 77 GLY H . 51181 3 92 . 1 . 1 77 77 GLY C C 13 173.23 0.3 . . . . . . . 77 GLY C . 51181 3 93 . 1 . 1 77 77 GLY CA C 13 47.7 0.3 . . . . . . . 77 GLY CA . 51181 3 94 . 1 . 1 77 77 GLY N N 15 101.69 0.5 . . . . . . . 77 GLY N . 51181 3 95 . 1 . 1 78 78 TYR H H 1 5.75 0.03 . . . . . . . 78 TYR H . 51181 3 96 . 1 . 1 78 78 TYR C C 13 177.83 0.3 . . . . . . . 78 TYR C . 51181 3 97 . 1 . 1 78 78 TYR CA C 13 60.5 0.3 . . . . . . . 78 TYR CA . 51181 3 98 . 1 . 1 78 78 TYR CB C 13 39.05 0.3 . . . . . . . 78 TYR CB . 51181 3 99 . 1 . 1 78 78 TYR N N 15 112.1 0.5 . . . . . . . 78 TYR N . 51181 3 100 . 1 . 1 79 79 GLY H H 1 9.14 0.03 . . . . . . . 79 GLY H . 51181 3 101 . 1 . 1 79 79 GLY C C 13 174.27 0.3 . . . . . . . 79 GLY C . 51181 3 102 . 1 . 1 79 79 GLY CA C 13 45.8 0.3 . . . . . . . 79 GLY CA . 51181 3 103 . 1 . 1 79 79 GLY N N 15 100.1 0.5 . . . . . . . 79 GLY N . 51181 3 104 . 1 . 1 80 80 ASP H H 1 9.89 0.03 . . . . . . . 80 ASP H . 51181 3 105 . 1 . 1 80 80 ASP C C 13 175.98 0.3 . . . . . . . 80 ASP C . 51181 3 106 . 1 . 1 80 80 ASP CA C 13 55.9 0.3 . . . . . . . 80 ASP CA . 51181 3 107 . 1 . 1 80 80 ASP CB C 13 36.79 0.3 . . . . . . . 80 ASP CB . 51181 3 108 . 1 . 1 80 80 ASP CG C 13 179.41 0.3 . . . . . . . 80 ASP CG . 51181 3 109 . 1 . 1 80 80 ASP N N 15 119.5 0.5 . . . . . . . 80 ASP N . 51181 3 110 . 1 . 1 81 81 LEU H H 1 7.04 0.03 . . . . . . . 81 LEU H . 51181 3 111 . 1 . 1 81 81 LEU C C 13 176.2 0.3 . . . . . . . 81 LEU C . 51181 3 112 . 1 . 1 81 81 LEU CA C 13 52.82 0.3 . . . . . . . 81 LEU CA . 51181 3 113 . 1 . 1 81 81 LEU CB C 13 46.86 0.3 . . . . . . . 81 LEU CB . 51181 3 114 . 1 . 1 81 81 LEU N N 15 116.5 0.5 . . . . . . . 81 LEU N . 51181 3 115 . 1 . 1 82 82 TYR H H 1 7.87 0.03 . . . . . . . 82 TYR H . 51181 3 116 . 1 . 1 82 82 TYR C C 13 171.85 0.3 . . . . . . . 82 TYR C . 51181 3 117 . 1 . 1 82 82 TYR CA C 13 55.65 0.3 . . . . . . . 82 TYR CA . 51181 3 118 . 1 . 1 82 82 TYR CB C 13 34.85 0.3 . . . . . . . 82 TYR CB . 51181 3 119 . 1 . 1 82 82 TYR N N 15 115.36 0.5 . . . . . . . 82 TYR N . 51181 3 120 . 1 . 1 83 83 PRO C C 13 176.68 0.3 . . . . . . . 83 PRO C . 51181 3 121 . 1 . 1 84 84 VAL H H 1 11.1 0.03 . . . . . . . 84 VAL H . 51181 3 122 . 1 . 1 84 84 VAL C C 13 176.32 0.3 . . . . . . . 84 VAL C . 51181 3 123 . 1 . 1 84 84 VAL CA C 13 61.1 0.3 . . . . . . . 84 VAL CA . 51181 3 124 . 1 . 1 84 84 VAL N N 15 119.63 0.5 . . . . . . . 84 VAL N . 51181 3 125 . 1 . 1 85 85 THR H H 1 9.28 0.03 . . . . . . . 85 THR H . 51181 3 126 . 1 . 1 85 85 THR C C 13 174.89 0.3 . . . . . . . 85 THR C . 51181 3 127 . 1 . 1 85 85 THR CA C 13 61.05 0.3 . . . . . . . 85 THR CA . 51181 3 128 . 1 . 1 85 85 THR CB C 13 72.43 0.3 . . . . . . . 85 THR CB . 51181 3 129 . 1 . 1 85 85 THR N N 15 116.65 0.5 . . . . . . . 85 THR N . 51181 3 130 . 1 . 1 86 86 LEU C C 13 177.96 0.3 . . . . . . . 86 LEU C . 51181 3 131 . 1 . 1 86 86 LEU CA C 13 58.68 0.3 . . . . . . . 86 LEU CA . 51181 3 132 . 1 . 1 86 86 LEU N N 15 122.75 0.5 . . . . . . . 86 LEU N . 51181 3 133 . 1 . 1 87 87 TRP CA C 13 59.45 0.3 . . . . . . . 87 TRP CA . 51181 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51181 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'KcsA E71V pH 3, 5 mM Ba2+ assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 13 '3D HNCO' . . . 51181 4 14 '3D HNCA' . . . 51181 4 15 '2D CC' . . . 51181 4 16 '2D NH' . . . 51181 4 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 . . 51181 4 2 $software_2 . . 51181 4 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 42 42 ALA H H 1 9.35 0.03 . . . . . . . 42 ALA H . 51181 4 2 . 1 . 1 42 42 ALA C C 13 180.47 0.3 . . . . . . . 42 ALA C . 51181 4 3 . 1 . 1 42 42 ALA CA C 13 55.36 0.3 . . . . . . . 42 ALA CA . 51181 4 4 . 1 . 1 42 42 ALA N N 15 121.01 0.5 . . . . . . . 42 ALA N . 51181 4 5 . 1 . 1 43 43 GLY H H 1 9.27 0.03 . . . . . . . 43 GLY H . 51181 4 6 . 1 . 1 43 43 GLY C C 13 175.58 0.3 . . . . . . . 43 GLY C . 51181 4 7 . 1 . 1 43 43 GLY CA C 13 47.09 0.3 . . . . . . . 43 GLY CA . 51181 4 8 . 1 . 1 43 43 GLY N N 15 109.46 0.5 . . . . . . . 43 GLY N . 51181 4 9 . 1 . 1 44 44 SER H H 1 7.80 0.03 . . . . . . . 44 SER H . 51181 4 10 . 1 . 1 44 44 SER C C 13 174.23 0.3 . . . . . . . 44 SER C . 51181 4 11 . 1 . 1 44 44 SER CA C 13 64.44 0.3 . . . . . . . 44 SER CA . 51181 4 12 . 1 . 1 44 44 SER N N 15 115.38 0.5 . . . . . . . 44 SER N . 51181 4 13 . 1 . 1 45 45 TYR H H 1 7.10 0.03 . . . . . . . 45 TYR H . 51181 4 14 . 1 . 1 45 45 TYR N N 15 120.30 0.5 . . . . . . . 45 TYR N . 51181 4 15 . 1 . 1 47 47 ALA C C 13 178.62 0.3 . . . . . . . 47 ALA C . 51181 4 16 . 1 . 1 47 47 ALA CA C 13 55.36 0.3 . . . . . . . 47 ALA CA . 51181 4 17 . 1 . 1 48 48 VAL H H 1 7.46 0.03 . . . . . . . 48 VAL H . 51181 4 18 . 1 . 1 48 48 VAL C C 13 178.28 0.3 . . . . . . . 48 VAL C . 51181 4 19 . 1 . 1 48 48 VAL CA C 13 65.66 0.3 . . . . . . . 48 VAL CA . 51181 4 20 . 1 . 1 48 48 VAL N N 15 116.9 0.5 . . . . . . . 48 VAL N . 51181 4 21 . 1 . 1 54 54 ALA H H 1 7.93 0.03 . . . . . . . 54 ALA H . 51181 4 22 . 1 . 1 54 54 ALA C C 13 176.26 0.3 . . . . . . . 54 ALA C . 51181 4 23 . 1 . 1 54 54 ALA CA C 13 49.67 0.3 . . . . . . . 54 ALA CA . 51181 4 24 . 1 . 1 54 54 ALA CB C 13 17.87 0.3 . . . . . . . 54 ALA CB . 51181 4 25 . 1 . 1 54 54 ALA N N 15 125.81 0.5 . . . . . . . 54 ALA N . 51181 4 26 . 1 . 1 55 55 PRO CB C 13 31.35 0.3 . . . . . . . 55 PRO CB . 51181 4 27 . 1 . 1 57 57 ALA H H 1 7.48 0.03 . . . . . . . 57 ALA H . 51181 4 28 . 1 . 1 57 57 ALA C C 13 177.94 0.3 . . . . . . . 57 ALA C . 51181 4 29 . 1 . 1 57 57 ALA CA C 13 53.06 0.3 . . . . . . . 57 ALA CA . 51181 4 30 . 1 . 1 57 57 ALA CB C 13 20.9 0.3 . . . . . . . 57 ALA CB . 51181 4 31 . 1 . 1 57 57 ALA N N 15 121.64 0.5 . . . . . . . 57 ALA N . 51181 4 32 . 1 . 1 59 59 LEU C C 13 174.74 0.3 . . . . . . . 59 LEU C . 51181 4 33 . 1 . 1 59 59 LEU CA C 13 53.33 0.3 . . . . . . . 59 LEU CA . 51181 4 34 . 1 . 1 59 59 LEU CB C 13 39.6 0.3 . . . . . . . 59 LEU CB . 51181 4 35 . 1 . 1 60 60 ILE H H 1 7.08 0.03 . . . . . . . 60 ILE H . 51181 4 36 . 1 . 1 60 60 ILE C C 13 175.75 0.3 . . . . . . . 60 ILE C . 51181 4 37 . 1 . 1 60 60 ILE CA C 13 61.6 0.3 . . . . . . . 60 ILE CA . 51181 4 38 . 1 . 1 60 60 ILE CB C 13 38.43 0.3 . . . . . . . 60 ILE CB . 51181 4 39 . 1 . 1 60 60 ILE N N 15 106.64 0.5 . . . . . . . 60 ILE N . 51181 4 40 . 1 . 1 61 61 THR H H 1 7.46 0.03 . . . . . . . 61 THR H . 51181 4 41 . 1 . 1 61 61 THR C C 13 173.39 0.3 . . . . . . . 61 THR C . 51181 4 42 . 1 . 1 61 61 THR CA C 13 58.75 0.3 . . . . . . . 61 THR CA . 51181 4 43 . 1 . 1 61 61 THR CB C 13 71.63 0.3 . . . . . . . 61 THR CB . 51181 4 44 . 1 . 1 61 61 THR N N 15 111.04 0.5 . . . . . . . 61 THR N . 51181 4 45 . 1 . 1 62 62 TYR H H 1 10.2 0.03 . . . . . . . 62 TYR H . 51181 4 46 . 1 . 1 62 62 TYR C C 13 173.9 0.3 . . . . . . . 62 TYR C . 51181 4 47 . 1 . 1 62 62 TYR CA C 13 63.77 0.3 . . . . . . . 62 TYR CA . 51181 4 48 . 1 . 1 62 62 TYR CB C 13 36.23 0.3 . . . . . . . 62 TYR CB . 51181 4 49 . 1 . 1 62 62 TYR N N 15 124.46 0.5 . . . . . . . 62 TYR N . 51181 4 50 . 1 . 1 64 64 ARG H H 1 7.08 0.03 . . . . . . . 64 ARG H . 51181 4 51 . 1 . 1 64 64 ARG N N 15 113.56 0.5 . . . . . . . 64 ARG N . 51181 4 52 . 1 . 1 66 66 LEU H H 1 8.93 0.03 . . . . . . . 66 LEU H . 51181 4 53 . 1 . 1 66 66 LEU N N 15 121.3 0.5 . . . . . . . 66 LEU N . 51181 4 54 . 1 . 1 67 67 TRP H H 1 7.64 0.03 . . . . . . . 67 TRP H . 51181 4 55 . 1 . 1 67 67 TRP C C 13 175.92 0.3 . . . . . . . 67 TRP C . 51181 4 56 . 1 . 1 67 67 TRP CA C 13 59.02 0.3 . . . . . . . 67 TRP CA . 51181 4 57 . 1 . 1 67 67 TRP N N 15 119.95 0.5 . . . . . . . 67 TRP N . 51181 4 58 . 1 . 1 68 68 TRP H H 1 9.05 0.03 . . . . . . . 68 TRP H . 51181 4 59 . 1 . 1 68 68 TRP C C 13 179.46 0.3 . . . . . . . 68 TRP C . 51181 4 60 . 1 . 1 68 68 TRP CA C 13 60.65 0.3 . . . . . . . 68 TRP CA . 51181 4 61 . 1 . 1 68 68 TRP N N 15 119.13 0.5 . . . . . . . 68 TRP N . 51181 4 62 . 1 . 1 69 69 SER H H 1 9.82 0.03 . . . . . . . 69 SER H . 51181 4 63 . 1 . 1 69 69 SER C C 13 175.75 0.3 . . . . . . . 69 SER C . 51181 4 64 . 1 . 1 69 69 SER CA C 13 63.36 0.3 . . . . . . . 69 SER CA . 51181 4 65 . 1 . 1 69 69 SER CB C 13 60.50 0.3 . . . . . . . 69 SER CB . 51181 4 66 . 1 . 1 69 69 SER N N 15 122.99 0.5 . . . . . . . 69 SER N . 51181 4 67 . 1 . 1 70 70 VAL H H 1 7.40 0.03 . . . . . . . 70 VAL H . 51181 4 68 . 1 . 1 70 70 VAL N N 15 124.46 0.5 . . . . . . . 70 VAL N . 51181 4 69 . 1 . 1 72 72 THR C C 13 174.91 0.3 . . . . . . . 72 THR C . 51181 4 70 . 1 . 1 72 72 THR CA C 13 67.15 0.3 . . . . . . . 72 THR CA . 51181 4 71 . 1 . 1 72 72 THR CB C 13 68.59 0.3 . . . . . . . 72 THR CB . 51181 4 72 . 1 . 1 73 73 ALA H H 1 8.50 0.03 . . . . . . . 73 ALA H . 51181 4 73 . 1 . 1 73 73 ALA C C 13 176.6 0.3 . . . . . . . 73 ALA C . 51181 4 74 . 1 . 1 73 73 ALA CA C 13 55.45 0.3 . . . . . . . 73 ALA CA . 51181 4 75 . 1 . 1 73 73 ALA N N 15 124.05 0.5 . . . . . . . 73 ALA N . 51181 4 76 . 1 . 1 74 74 THR H H 1 7.04 0.03 . . . . . . . 74 THR H . 51181 4 77 . 1 . 1 74 74 THR C C 13 176.6 0.3 . . . . . . . 74 THR C . 51181 4 78 . 1 . 1 74 74 THR CA C 13 61.74 0.3 . . . . . . . 74 THR CA . 51181 4 79 . 1 . 1 74 74 THR CB C 13 70.61 0.3 . . . . . . . 74 THR CB . 51181 4 80 . 1 . 1 74 74 THR N N 15 98.49 0.5 . . . . . . . 74 THR N . 51181 4 81 . 1 . 1 75 75 THR H H 1 7.35 0.03 . . . . . . . 75 THR H . 51181 4 82 . 1 . 1 75 75 THR C C 13 172.9 0.3 . . . . . . . 75 THR C . 51181 4 83 . 1 . 1 75 75 THR CA C 13 64.3 0.3 . . . . . . . 75 THR CA . 51181 4 84 . 1 . 1 75 75 THR CB C 13 69.09 0.3 . . . . . . . 75 THR CB . 51181 4 85 . 1 . 1 75 75 THR N N 15 109.63 0.5 . . . . . . . 75 THR N . 51181 4 86 . 1 . 1 76 76 VAL H H 1 7.61 0.03 . . . . . . . 76 VAL H . 51181 4 87 . 1 . 1 76 76 VAL C C 13 179.63 0.3 . . . . . . . 76 VAL C . 51181 4 88 . 1 . 1 76 76 VAL CA C 13 67.30 0.3 . . . . . . . 76 VAL CA . 51181 4 89 . 1 . 1 76 76 VAL N N 15 126.69 0.5 . . . . . . . 76 VAL N . 51181 4 90 . 1 . 1 77 77 GLY H H 1 7.94 0.03 . . . . . . . 77 GLY H . 51181 4 91 . 1 . 1 77 77 GLY C C 13 173.2 0.3 . . . . . . . 77 GLY C . 51181 4 92 . 1 . 1 77 77 GLY CA C 13 47.70 0.3 . . . . . . . 77 GLY CA . 51181 4 93 . 1 . 1 77 77 GLY N N 15 104.06 0.5 . . . . . . . 77 GLY N . 51181 4 94 . 1 . 1 78 78 TYR H H 1 5.70 0.03 . . . . . . . 78 TYR H . 51181 4 95 . 1 . 1 78 78 TYR C C 13 177.80 0.3 . . . . . . . 78 TYR C . 51181 4 96 . 1 . 1 78 78 TYR CA C 13 60.51 0.3 . . . . . . . 78 TYR CA . 51181 4 97 . 1 . 1 78 78 TYR CB C 13 37.92 0.3 . . . . . . . 78 TYR CB . 51181 4 98 . 1 . 1 78 78 TYR N N 15 111.92 0.5 . . . . . . . 78 TYR N . 51181 4 99 . 1 . 1 79 79 GLY H H 1 9.11 0.03 . . . . . . . 79 GLY H . 51181 4 100 . 1 . 1 79 79 GLY C C 13 174.23 0.3 . . . . . . . 79 GLY C . 51181 4 101 . 1 . 1 79 79 GLY CA C 13 45.53 0.3 . . . . . . . 79 GLY CA . 51181 4 102 . 1 . 1 79 79 GLY N N 15 99.84 0.5 . . . . . . . 79 GLY N . 51181 4 103 . 1 . 1 80 80 ASP H H 1 9.86 0.03 . . . . . . . 80 ASP H . 51181 4 104 . 1 . 1 80 80 ASP C C 13 175.75 0.3 . . . . . . . 80 ASP C . 51181 4 105 . 1 . 1 80 80 ASP CA C 13 55.9 0.3 . . . . . . . 80 ASP CA . 51181 4 106 . 1 . 1 80 80 ASP CB C 13 36.65 0.3 . . . . . . . 80 ASP CB . 51181 4 107 . 1 . 1 80 80 ASP N N 15 119.6 0.5 . . . . . . . 80 ASP N . 51181 4 108 . 1 . 1 81 81 LEU H H 1 7.09 0.03 . . . . . . . 81 LEU H . 51181 4 109 . 1 . 1 81 81 LEU C C 13 176.09 0.3 . . . . . . . 81 LEU C . 51181 4 110 . 1 . 1 81 81 LEU CA C 13 52.65 0.3 . . . . . . . 81 LEU CA . 51181 4 111 . 1 . 1 81 81 LEU CB C 13 46.68 0.3 . . . . . . . 81 LEU CB . 51181 4 112 . 1 . 1 81 81 LEU N N 15 116.55 0.5 . . . . . . . 81 LEU N . 51181 4 113 . 1 . 1 82 82 TYR C C 13 171.88 0.3 . . . . . . . 82 TYR C . 51181 4 114 . 1 . 1 82 82 TYR CA C 13 55.63 0.3 . . . . . . . 82 TYR CA . 51181 4 115 . 1 . 1 82 82 TYR CB C 13 34.72 0.3 . . . . . . . 82 TYR CB . 51181 4 116 . 1 . 1 84 84 VAL H H 1 11.1 0.03 . . . . . . . 84 VAL H . 51181 4 117 . 1 . 1 84 84 VAL N N 15 119.36 0.5 . . . . . . . 84 VAL N . 51181 4 118 . 1 . 1 85 85 THR H H 1 9.21 0.03 . . . . . . . 85 THR H . 51181 4 119 . 1 . 1 85 85 THR C C 13 174.91 0.3 . . . . . . . 85 THR C . 51181 4 120 . 1 . 1 85 85 THR CA C 13 60.78 0.3 . . . . . . . 85 THR CA . 51181 4 121 . 1 . 1 85 85 THR CB C 13 72.46 0.3 . . . . . . . 85 THR CB . 51181 4 122 . 1 . 1 85 85 THR N N 15 116.49 0.5 . . . . . . . 85 THR N . 51181 4 123 . 1 . 1 86 86 LEU H H 1 8.69 0.03 . . . . . . . 86 LEU H . 51181 4 124 . 1 . 1 86 86 LEU C C 13 179.29 0.3 . . . . . . . 86 LEU C . 51181 4 125 . 1 . 1 86 86 LEU CA C 13 59.02 0.3 . . . . . . . 86 LEU CA . 51181 4 126 . 1 . 1 86 86 LEU N N 15 122.65 0.5 . . . . . . . 86 LEU N . 51181 4 127 . 1 . 1 87 87 TRP H H 1 7.53 0.03 . . . . . . . 87 TRP H . 51181 4 128 . 1 . 1 87 87 TRP N N 15 115.79 0.5 . . . . . . . 87 TRP N . 51181 4 stop_ save_