data_27676 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27676 _Entry.Title ; 1H/13C/15N Assignments for the TM domains of the KcsA potassium channel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-04 _Entry.Accession_date 2018-11-04 _Entry.Last_release_date 2018-11-05 _Entry.Original_release_date 2018-11-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 'Assignments for the KcsA WT' _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 Joao Medeiros-Silva . . . . 27676 2 Shehrazade Jekhmane . . . . 27676 3 Jing Li . . . . 27676 4 Felix Kummerer . . . . 27676 5 Christoph Muller-Hermes . . . . 27676 6 Marc Baldus . . . . 27676 7 Benoit Roux . . . . 27676 8 Markus Weingarth . . . . 27676 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27676 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 27676 '15N chemical shifts' 35 27676 '1H chemical shifts' 35 27676 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-11-05 . original BMRB . 27676 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27678 'E71A mutant' 27676 BMRB 27679 'E71I mutant' 27676 BMRB 27680 'E71Q mutant' 27676 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27676 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30631074 _Citation.Full_citation . _Citation.Title ; Shifts in the selectivity filter dynamics cause modal gating in K+ channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _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 123 _Citation.Page_last 123 _Citation.Year 2019 _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 Shehrazade Jekhmane S. . . . 27676 1 2 Joao Medeiros-Silva J. . . . 27676 1 3 Jing Li J. . . . 27676 1 4 Felix Kummerer F. . . . 27676 1 5 Christoph Muller-Hermes C. . . . 27676 1 6 Marc Baldus M. . . . 27676 1 7 Benoit Roux B. . . . 27676 1 8 Markus Weingarth M. . . . 27676 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID KcsA 27676 1 'KcsA Mutants' 27676 1 'Potassium Channel' 27676 1 'Solid-State NMR' 27676 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27676 _Assembly.ID 1 _Assembly.Name 'KcsA Tetramer, WT' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 70776 _Assembly.Enzyme_commission_number . _Assembly.Details 'Homo-tetramer; Membrane Protein; Potassium channel' _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 Monomer WT, 1' 1 $KcsA_WT A . yes native no no . . . 27676 1 2 'KcsA Monomer WT, 2' 1 $KcsA_WT B . yes native no no . . . 27676 1 3 'KcsA Monomer WT, 3' 1 $KcsA_WT C . yes native no no . . . 27676 1 4 'KcsA Monomer WT, 4' 1 $KcsA_WT D . yes native no no . . . 27676 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1bl8 . . X-ray 3.2 'Same protein, different chemical conditions' 'Full complex' 27676 1 yes PDB 1f6g . . EPR . 'Same protein, different chemical conditions' 'Full complex' 27676 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Potassium Channel' 27676 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KcsA_WT _Entity.Sf_category entity _Entity.Sf_framecode KcsA_WT _Entity.Entry_ID 27676 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KcsA_WT _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 ; Residues 1-27; 51-61; 82-87; 112-160 are in contact with the cytoplasmic/extracellular environment Residues 28-50; 62-81;88-111 are embedded in the membrane Residues 74-80 form the filter Residues 161-166 form the His-Tag ; _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 . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17694 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Wild Type, Homo-tetramer' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P0A334 . . . . . . . . . . . . . . . . 27676 1 . yes EMBL 1f6g . 'POTASSIUM CHANNEL (KCSA)' . . . . . . . . . . . . . . 27676 1 . yes NCBI 1916 . . . . . . . . . . . . . . . . 27676 1 . yes PIR S60172 . 'potassium channel protein' . . . . . . . . . . . . . . 27676 1 . yes PDB 1BL8 . 'POTASSIUM CHANNEL (KCSA)' . . . . . . . . . . . . . . 27676 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Potassium Channel' 27676 1 stop_ 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 . 27676 1 2 . PRO . 27676 1 3 . PRO . 27676 1 4 . MET . 27676 1 5 . LEU . 27676 1 6 . SER . 27676 1 7 . GLY . 27676 1 8 . LEU . 27676 1 9 . LEU . 27676 1 10 . ALA . 27676 1 11 . ARG . 27676 1 12 . LEU . 27676 1 13 . VAL . 27676 1 14 . LYS . 27676 1 15 . LEU . 27676 1 16 . LEU . 27676 1 17 . LEU . 27676 1 18 . GLY . 27676 1 19 . ARG . 27676 1 20 . HIS . 27676 1 21 . GLY . 27676 1 22 . SER . 27676 1 23 . ALA . 27676 1 24 . LEU . 27676 1 25 . HIS . 27676 1 26 . TRP . 27676 1 27 . ARG . 27676 1 28 . ALA . 27676 1 29 . ALA . 27676 1 30 . GLY . 27676 1 31 . ALA . 27676 1 32 . ALA . 27676 1 33 . THR . 27676 1 34 . VAL . 27676 1 35 . LEU . 27676 1 36 . LEU . 27676 1 37 . VAL . 27676 1 38 . ILE . 27676 1 39 . VAL . 27676 1 40 . LEU . 27676 1 41 . LEU . 27676 1 42 . ALA . 27676 1 43 . GLY . 27676 1 44 . SER . 27676 1 45 . TYR . 27676 1 46 . LEU . 27676 1 47 . ALA . 27676 1 48 . VAL . 27676 1 49 . LEU . 27676 1 50 . ALA . 27676 1 51 . GLU . 27676 1 52 . ARG . 27676 1 53 . GLY . 27676 1 54 . ALA . 27676 1 55 . PRO . 27676 1 56 . GLY . 27676 1 57 . ALA . 27676 1 58 . GLN . 27676 1 59 . LEU . 27676 1 60 . ILE . 27676 1 61 . THR . 27676 1 62 . TYR . 27676 1 63 . PRO . 27676 1 64 . ARG . 27676 1 65 . ALA . 27676 1 66 . LEU . 27676 1 67 . TRP . 27676 1 68 . TRP . 27676 1 69 . SER . 27676 1 70 . VAL . 27676 1 71 . GLU . 27676 1 72 . THR . 27676 1 73 . ALA . 27676 1 74 . THR . 27676 1 75 . THR . 27676 1 76 . VAL . 27676 1 77 . GLY . 27676 1 78 . TYR . 27676 1 79 . GLY . 27676 1 80 . ASP . 27676 1 81 . LEU . 27676 1 82 . TYR . 27676 1 83 . PRO . 27676 1 84 . VAL . 27676 1 85 . THR . 27676 1 86 . LEU . 27676 1 87 . TRP . 27676 1 88 . GLY . 27676 1 89 . ARG . 27676 1 90 . LEU . 27676 1 91 . VAL . 27676 1 92 . ALA . 27676 1 93 . VAL . 27676 1 94 . VAL . 27676 1 95 . VAL . 27676 1 96 . MET . 27676 1 97 . VAL . 27676 1 98 . ALA . 27676 1 99 . GLY . 27676 1 100 . ILE . 27676 1 101 . THR . 27676 1 102 . SER . 27676 1 103 . PHE . 27676 1 104 . GLY . 27676 1 105 . LEU . 27676 1 106 . VAL . 27676 1 107 . THR . 27676 1 108 . ALA . 27676 1 109 . ALA . 27676 1 110 . LEU . 27676 1 111 . ALA . 27676 1 112 . THR . 27676 1 113 . TRP . 27676 1 114 . PHE . 27676 1 115 . VAL . 27676 1 116 . GLY . 27676 1 117 . ARG . 27676 1 118 . GLU . 27676 1 119 . GLN . 27676 1 120 . GLU . 27676 1 121 . ARG . 27676 1 122 . ARG . 27676 1 123 . GLY . 27676 1 124 . HIS . 27676 1 125 . PHE . 27676 1 126 . VAL . 27676 1 127 . ARG . 27676 1 128 . HIS . 27676 1 129 . SER . 27676 1 130 . GLU . 27676 1 131 . LYS . 27676 1 132 . ALA . 27676 1 133 . ALA . 27676 1 134 . GLU . 27676 1 135 . GLU . 27676 1 136 . ALA . 27676 1 137 . TYR . 27676 1 138 . THR . 27676 1 139 . ARG . 27676 1 140 . THR . 27676 1 141 . THR . 27676 1 142 . ARG . 27676 1 143 . ALA . 27676 1 144 . LEU . 27676 1 145 . HIS . 27676 1 146 . GLU . 27676 1 147 . ARG . 27676 1 148 . PHE . 27676 1 149 . ASP . 27676 1 150 . ARG . 27676 1 151 . LEU . 27676 1 152 . GLU . 27676 1 153 . ARG . 27676 1 154 . MET . 27676 1 155 . LEU . 27676 1 156 . ASP . 27676 1 157 . ASP . 27676 1 158 . ASN . 27676 1 159 . ARG . 27676 1 160 . ARG . 27676 1 161 . HIS . 27676 1 162 . HIS . 27676 1 163 . HIS . 27676 1 164 . HIS . 27676 1 165 . HIS . 27676 1 166 . HIS . 27676 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 27676 1 . PRO 2 2 27676 1 . PRO 3 3 27676 1 . MET 4 4 27676 1 . LEU 5 5 27676 1 . SER 6 6 27676 1 . GLY 7 7 27676 1 . LEU 8 8 27676 1 . LEU 9 9 27676 1 . ALA 10 10 27676 1 . ARG 11 11 27676 1 . LEU 12 12 27676 1 . VAL 13 13 27676 1 . LYS 14 14 27676 1 . LEU 15 15 27676 1 . LEU 16 16 27676 1 . LEU 17 17 27676 1 . GLY 18 18 27676 1 . ARG 19 19 27676 1 . HIS 20 20 27676 1 . GLY 21 21 27676 1 . SER 22 22 27676 1 . ALA 23 23 27676 1 . LEU 24 24 27676 1 . HIS 25 25 27676 1 . TRP 26 26 27676 1 . ARG 27 27 27676 1 . ALA 28 28 27676 1 . ALA 29 29 27676 1 . GLY 30 30 27676 1 . ALA 31 31 27676 1 . ALA 32 32 27676 1 . THR 33 33 27676 1 . VAL 34 34 27676 1 . LEU 35 35 27676 1 . LEU 36 36 27676 1 . VAL 37 37 27676 1 . ILE 38 38 27676 1 . VAL 39 39 27676 1 . LEU 40 40 27676 1 . LEU 41 41 27676 1 . ALA 42 42 27676 1 . GLY 43 43 27676 1 . SER 44 44 27676 1 . TYR 45 45 27676 1 . LEU 46 46 27676 1 . ALA 47 47 27676 1 . VAL 48 48 27676 1 . LEU 49 49 27676 1 . ALA 50 50 27676 1 . GLU 51 51 27676 1 . ARG 52 52 27676 1 . GLY 53 53 27676 1 . ALA 54 54 27676 1 . PRO 55 55 27676 1 . GLY 56 56 27676 1 . ALA 57 57 27676 1 . GLN 58 58 27676 1 . LEU 59 59 27676 1 . ILE 60 60 27676 1 . THR 61 61 27676 1 . TYR 62 62 27676 1 . PRO 63 63 27676 1 . ARG 64 64 27676 1 . ALA 65 65 27676 1 . LEU 66 66 27676 1 . TRP 67 67 27676 1 . TRP 68 68 27676 1 . SER 69 69 27676 1 . VAL 70 70 27676 1 . GLU 71 71 27676 1 . THR 72 72 27676 1 . ALA 73 73 27676 1 . THR 74 74 27676 1 . THR 75 75 27676 1 . VAL 76 76 27676 1 . GLY 77 77 27676 1 . TYR 78 78 27676 1 . GLY 79 79 27676 1 . ASP 80 80 27676 1 . LEU 81 81 27676 1 . TYR 82 82 27676 1 . PRO 83 83 27676 1 . VAL 84 84 27676 1 . THR 85 85 27676 1 . LEU 86 86 27676 1 . TRP 87 87 27676 1 . GLY 88 88 27676 1 . ARG 89 89 27676 1 . LEU 90 90 27676 1 . VAL 91 91 27676 1 . ALA 92 92 27676 1 . VAL 93 93 27676 1 . VAL 94 94 27676 1 . VAL 95 95 27676 1 . MET 96 96 27676 1 . VAL 97 97 27676 1 . ALA 98 98 27676 1 . GLY 99 99 27676 1 . ILE 100 100 27676 1 . THR 101 101 27676 1 . SER 102 102 27676 1 . PHE 103 103 27676 1 . GLY 104 104 27676 1 . LEU 105 105 27676 1 . VAL 106 106 27676 1 . THR 107 107 27676 1 . ALA 108 108 27676 1 . ALA 109 109 27676 1 . LEU 110 110 27676 1 . ALA 111 111 27676 1 . THR 112 112 27676 1 . TRP 113 113 27676 1 . PHE 114 114 27676 1 . VAL 115 115 27676 1 . GLY 116 116 27676 1 . ARG 117 117 27676 1 . GLU 118 118 27676 1 . GLN 119 119 27676 1 . GLU 120 120 27676 1 . ARG 121 121 27676 1 . ARG 122 122 27676 1 . GLY 123 123 27676 1 . HIS 124 124 27676 1 . PHE 125 125 27676 1 . VAL 126 126 27676 1 . ARG 127 127 27676 1 . HIS 128 128 27676 1 . SER 129 129 27676 1 . GLU 130 130 27676 1 . LYS 131 131 27676 1 . ALA 132 132 27676 1 . ALA 133 133 27676 1 . GLU 134 134 27676 1 . GLU 135 135 27676 1 . ALA 136 136 27676 1 . TYR 137 137 27676 1 . THR 138 138 27676 1 . ARG 139 139 27676 1 . THR 140 140 27676 1 . THR 141 141 27676 1 . ARG 142 142 27676 1 . ALA 143 143 27676 1 . LEU 144 144 27676 1 . HIS 145 145 27676 1 . GLU 146 146 27676 1 . ARG 147 147 27676 1 . PHE 148 148 27676 1 . ASP 149 149 27676 1 . ARG 150 150 27676 1 . LEU 151 151 27676 1 . GLU 152 152 27676 1 . ARG 153 153 27676 1 . MET 154 154 27676 1 . LEU 155 155 27676 1 . ASP 156 156 27676 1 . ASP 157 157 27676 1 . ASN 158 158 27676 1 . ARG 159 159 27676 1 . ARG 160 160 27676 1 . HIS 161 161 27676 1 . HIS 162 162 27676 1 . HIS 163 163 27676 1 . HIS 164 164 27676 1 . HIS 165 165 27676 1 . HIS 166 166 27676 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27676 _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 $KcsA_WT . 1916 organism . 'Streptomyces lividans' 'Streptomyces lividans' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . 27676 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27676 _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 $KcsA_WT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli M15 . . . . . PQE60 . . . 27676 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27676 _Sample.ID 1 _Sample.Name . _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 $KcsA_WT . . 1.5 . . mg 0.3 . . . 27676 1 2 'Potassium phosphate' 'natural abundance' . . . . . . 15 . . mM . . . . 27676 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27676 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 150 . mM 27676 1 pH 7.0 . pH 27676 1 temperature 273 . K 27676 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27676 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27676 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27676 1 . 'data analysis' 27676 1 . processing 27676 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27676 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27676 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27676 2 . 'data analysis' 27676 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700 _NMR_spectrometer.Entry_ID 27676 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800 _NMR_spectrometer.Entry_ID 27676 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_950 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 950 _NMR_spectrometer.Entry_ID 27676 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27676 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 700 Bruker Avance . 700 . . . 27676 1 2 800 Bruker Avance . 800 . . . 27676 1 3 950 Bruker Avance . 950 . . . 27676 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27676 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $800 . . . . . . . . . . . . . . . . 27676 1 2 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $800 . . . . . . . . . . . . . . . . 27676 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $800 . . . . . . . . . . . . . . . . 27676 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $800 . . . . . . . . . . . . . . . . 27676 1 5 NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $950 . . . . . . . . . . . . . . . . 27676 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27676 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 1.0 . . . . . 27676 1 H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . 27676 1 N 15 Histidine nitrogen . . . . ppm 175.17 external direct 1.0 . . . . . 27676 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 27676 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 HNCACB' . . . 27676 1 3 '3D HNCA' . . . 27676 1 4 '3D HNCO' . . . 27676 1 5 NH . . . 27676 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 0.30 . 1 . . . . . 41 L C . 27676 1 2 . 1 1 42 42 ALA H H 1 9.37 0.03 . 1 . . . . . 42 A H . 27676 1 3 . 1 1 42 42 ALA C C 13 179.83 0.30 . 1 . . . . . 42 A C . 27676 1 4 . 1 1 42 42 ALA CA C 13 54.86 0.30 . 1 . . . . . 42 A CA . 27676 1 5 . 1 1 42 42 ALA N N 15 121.1 0.50 . 1 . . . . . 42 A N . 27676 1 6 . 1 1 43 43 GLY H H 1 9.26 0.03 . 1 . . . . . 43 G H . 27676 1 7 . 1 1 43 43 GLY C C 13 175.78 0.30 . 1 . . . . . 43 G C . 27676 1 8 . 1 1 43 43 GLY CA C 13 47.68 0.30 . 1 . . . . . 43 G CA . 27676 1 9 . 1 1 43 43 GLY N N 15 109.86 0.50 . 1 . . . . . 43 G N . 27676 1 10 . 1 1 44 44 SER H H 1 7.65 0.03 . 1 . . . . . 44 S H . 27676 1 11 . 1 1 44 44 SER C C 13 174.53 0.30 . 1 . . . . . 44 S C . 27676 1 12 . 1 1 44 44 SER CA C 13 64.86 0.30 . 1 . . . . . 44 S CA . 27676 1 13 . 1 1 44 44 SER CB C 13 63.1 0.30 . 1 . . . . . 44 S CB . 27676 1 14 . 1 1 44 44 SER N N 15 115.58 0.50 . 1 . . . . . 44 S N . 27676 1 15 . 1 1 45 45 TYR H H 1 7.05 0.03 . 1 . . . . . 45 Y H . 27676 1 16 . 1 1 45 45 TYR CA C 13 61.8 0.30 . 1 . . . . . 45 Y CA . 27676 1 17 . 1 1 45 45 TYR N N 15 120.3 0.50 . 1 . . . . . 45 Y N . 27676 1 18 . 1 1 47 47 ALA C C 13 178.25 0.30 . 1 . . . . . 47 A C . 27676 1 19 . 1 1 48 48 VAL H H 1 7.09 0.03 . 1 . . . . . 48 V H . 27676 1 20 . 1 1 48 48 VAL C C 13 178.31 0.30 . 1 . . . . . 48 V C . 27676 1 21 . 1 1 48 48 VAL CA C 13 65.89 0.30 . 1 . . . . . 48 V CA . 27676 1 22 . 1 1 48 48 VAL CB C 13 31.43 0.30 . 1 . . . . . 48 V CB . 27676 1 23 . 1 1 48 48 VAL N N 15 117.01 0.50 . 1 . . . . . 48 V N . 27676 1 24 . 1 1 49 49 LEU H H 1 7.45 0.03 . 1 . . . . . 49 L H . 27676 1 25 . 1 1 49 49 LEU CA C 13 57.96 0.30 . 1 . . . . . 49 L CA . 27676 1 26 . 1 1 49 49 LEU N N 15 117.43 0.50 . 1 . . . . . 49 L N . 27676 1 27 . 1 1 54 54 ALA H H 1 7.94 0.03 . 1 . . . . . 54 A H . 27676 1 28 . 1 1 54 54 ALA C C 13 176.63 0.30 . 1 . . . . . 54 A C . 27676 1 29 . 1 1 54 54 ALA CA C 13 50.57 0.30 . 1 . . . . . 54 A CA . 27676 1 30 . 1 1 54 54 ALA CB C 13 18.37 0.30 . 1 . . . . . 54 A CB . 27676 1 31 . 1 1 54 54 ALA N N 15 126.31 0.50 . 1 . . . . . 54 A N . 27676 1 32 . 1 1 55 55 PRO C C 13 178.18 0.30 . 1 . . . . . 55 P C . 27676 1 33 . 1 1 55 55 PRO CA C 13 64.2 0.30 . 1 . . . . . 55 P CA . 27676 1 34 . 1 1 55 55 PRO CB C 13 31.52 0.30 . 1 . . . . . 55 P CB . 27676 1 35 . 1 1 56 56 GLY H H 1 8.81 0.03 . 1 . . . . . 56 G H . 27676 1 36 . 1 1 56 56 GLY C C 13 174.32 0.30 . 1 . . . . . 56 G C . 27676 1 37 . 1 1 56 56 GLY CA C 13 45.31 0.30 . 1 . . . . . 56 G CA . 27676 1 38 . 1 1 56 56 GLY N N 15 112.67 0.50 . 1 . . . . . 56 G N . 27676 1 39 . 1 1 57 57 ALA H H 1 7.52 0.03 . 1 . . . . . 57 A H . 27676 1 40 . 1 1 57 57 ALA C C 13 178.4 0.30 . 1 . . . . . 57 A C . 27676 1 41 . 1 1 57 57 ALA CA C 13 53.7 0.30 . 1 . . . . . 57 A CA . 27676 1 42 . 1 1 57 57 ALA CB C 13 21.37 0.30 . 1 . . . . . 57 A CB . 27676 1 43 . 1 1 57 57 ALA N N 15 121.92 0.50 . 1 . . . . . 57 A N . 27676 1 44 . 1 1 59 59 LEU C C 13 174.9 0.30 . 1 . . . . . 59 L C . 27676 1 45 . 1 1 59 59 LEU CA C 13 53.57 0.30 . 1 . . . . . 59 L CA . 27676 1 46 . 1 1 59 59 LEU CB C 13 39.63 0.30 . 1 . . . . . 59 L CB . 27676 1 47 . 1 1 60 60 ILE H H 1 7.04 0.03 . 1 . . . . . 60 I H . 27676 1 48 . 1 1 60 60 ILE C C 13 174.87 0.30 . 1 . . . . . 60 I C . 27676 1 49 . 1 1 60 60 ILE CA C 13 62.00 0.30 . 1 . . . . . 60 I CA . 27676 1 50 . 1 1 60 60 ILE N N 15 106.8 0.50 . 1 . . . . . 60 I N . 27676 1 51 . 1 1 61 61 THR H H 1 7.40 0.03 . 1 . . . . . 61 T H . 27676 1 52 . 1 1 61 61 THR C C 13 173.67 0.30 . 1 . . . . . 61 T C . 27676 1 53 . 1 1 61 61 THR CA C 13 59.15 0.30 . 1 . . . . . 61 T CA . 27676 1 54 . 1 1 61 61 THR CB C 13 72.07 0.30 . 1 . . . . . 61 T CB . 27676 1 55 . 1 1 61 61 THR N N 15 110.42 0.50 . 1 . . . . . 61 T N . 27676 1 56 . 1 1 62 62 TYR H H 1 10.25 0.03 . 1 . . . . . 62 Y H . 27676 1 57 . 1 1 62 62 TYR C C 13 173.93 0.30 . 1 . . . . . 62 Y C . 27676 1 58 . 1 1 62 62 TYR CA C 13 64.15 0.30 . 1 . . . . . 62 Y CA . 27676 1 59 . 1 1 62 62 TYR CB C 13 36.57 0.30 . 1 . . . . . 62 Y CB . 27676 1 60 . 1 1 62 62 TYR N N 15 124.08 0.50 . 1 . . . . . 62 Y N . 27676 1 61 . 1 1 63 63 PRO C C 13 178.88 0.30 . 1 . . . . . 63 P C . 27676 1 62 . 1 1 64 64 ARG H H 1 7.09 0.03 . 1 . . . . . 64 R H . 27676 1 63 . 1 1 64 64 ARG CA C 13 60.61 0.30 . 1 . . . . . 64 R CA . 27676 1 64 . 1 1 64 64 ARG N N 15 113.38 0.50 . 1 . . . . . 64 R N . 27676 1 65 . 1 1 65 65 ALA C C 13 178.49 0.30 . 1 . . . . . 65 A C . 27676 1 66 . 1 1 66 66 LEU H H 1 8.85 0.03 . 1 . . . . . 66 L H . 27676 1 67 . 1 1 66 66 LEU CA C 13 57.81 0.30 . 1 . . . . . 66 L CA . 27676 1 68 . 1 1 66 66 LEU N N 15 121.48 0.50 . 1 . . . . . 66 L N . 27676 1 69 . 1 1 67 67 TRP H H 1 7.55 0.03 . 1 . . . . . 67 W H . 27676 1 70 . 1 1 67 67 TRP HE1 H 1 11.19 0.03 . 1 . . . . . 67 W HE1 . 27676 1 71 . 1 1 67 67 TRP C C 13 178.16 0.30 . 1 . . . . . 67 W C . 27676 1 72 . 1 1 67 67 TRP CA C 13 59.56 0.30 . 1 . . . . . 67 W CA . 27676 1 73 . 1 1 67 67 TRP N N 15 120.3 0.50 . 1 . . . . . 67 W N . 27676 1 74 . 1 1 67 67 TRP NE1 N 15 133.3 0.50 . 1 . . . . . 67 W NE1 . 27676 1 75 . 1 1 68 68 TRP H H 1 8.55 0.03 . 1 . . . . . 68 W H . 27676 1 76 . 1 1 68 68 TRP HE1 H 1 10.42 0.03 . 1 . . . . . 68 W HE1 . 27676 1 77 . 1 1 68 68 TRP C C 13 179.55 0.30 . 1 . . . . . 68 W C . 27676 1 78 . 1 1 68 68 TRP CA C 13 60.52 0.30 . 1 . . . . . 68 W CA . 27676 1 79 . 1 1 68 68 TRP N N 15 119.62 0.50 . 1 . . . . . 68 W N . 27676 1 80 . 1 1 68 68 TRP NE1 N 15 130.01 0.50 . 1 . . . . . 68 W NE1 . 27676 1 81 . 1 1 69 69 SER H H 1 9.68 0.03 . 1 . . . . . 69 S H . 27676 1 82 . 1 1 69 69 SER C C 13 176.27 0.30 . 1 . . . . . 69 S C . 27676 1 83 . 1 1 69 69 SER CA C 13 63.22 0.30 . 1 . . . . . 69 S CA . 27676 1 84 . 1 1 69 69 SER N N 15 122.35 0.50 . 1 . . . . . 69 S N . 27676 1 85 . 1 1 70 70 VAL H H 1 7.54 0.03 . 1 . . . . . 70 V H . 27676 1 86 . 1 1 70 70 VAL C C 13 177.75 0.30 . 1 . . . . . 70 V C . 27676 1 87 . 1 1 70 70 VAL CA C 13 67.43 0.30 . 1 . . . . . 70 V CA . 27676 1 88 . 1 1 70 70 VAL N N 15 124.65 0.50 . 1 . . . . . 70 V N . 27676 1 89 . 1 1 72 72 THR C C 13 174.71 0.30 . 1 . . . . . 72 T C . 27676 1 90 . 1 1 72 72 THR CA C 13 67.24 0.30 . 1 . . . . . 72 T CA . 27676 1 91 . 1 1 73 73 ALA H H 1 8.31 0.03 . 1 . . . . . 73 A H . 27676 1 92 . 1 1 73 73 ALA C C 13 176.45 0.30 . 1 . . . . . 73 A C . 27676 1 93 . 1 1 73 73 ALA CA C 13 55.6 0.30 . 1 . . . . . 73 A CA . 27676 1 94 . 1 1 73 73 ALA N N 15 125.01 0.50 . 1 . . . . . 73 A N . 27676 1 95 . 1 1 74 74 THR H H 1 7.08 0.03 . 1 . . . . . 74 T H . 27676 1 96 . 1 1 74 74 THR C C 13 176.56 0.30 . 1 . . . . . 74 T C . 27676 1 97 . 1 1 74 74 THR CA C 13 61.5 0.30 . 1 . . . . . 74 T CA . 27676 1 98 . 1 1 74 74 THR CB C 13 69.84 0.30 . 1 . . . . . 74 T CB . 27676 1 99 . 1 1 74 74 THR N N 15 98.13 0.50 . 1 . . . . . 74 T N . 27676 1 100 . 1 1 75 75 THR H H 1 7.45 0.03 . 1 . . . . . 75 T H . 27676 1 101 . 1 1 75 75 THR C C 13 172.7 0.30 . 1 . . . . . 75 T C . 27676 1 102 . 1 1 75 75 THR CA C 13 63.5 0.30 . 1 . . . . . 75 T CA . 27676 1 103 . 1 1 75 75 THR CB C 13 69.44 0.30 . 1 . . . . . 75 T CB . 27676 1 104 . 1 1 75 75 THR CG2 C 13 21.79 0.30 . 1 . . . . . 75 T CG . 27676 1 105 . 1 1 75 75 THR N N 15 111.13 0.50 . 1 . . . . . 75 T N . 27676 1 106 . 1 1 76 76 VAL H H 1 7.07 0.03 . 1 . . . . . 76 V H . 27676 1 107 . 1 1 76 76 VAL C C 13 179.09 0.30 . 1 . . . . . 76 V C . 27676 1 108 . 1 1 76 76 VAL CA C 13 66.7 0.30 . 1 . . . . . 76 V CA . 27676 1 109 . 1 1 76 76 VAL N N 15 122.27 0.50 . 1 . . . . . 76 V N . 27676 1 110 . 1 1 77 77 GLY H H 1 7.75 0.03 . 1 . . . . . 77 G H . 27676 1 111 . 1 1 77 77 GLY C C 13 174.68 0.30 . 1 . . . . . 77 G C . 27676 1 112 . 1 1 77 77 GLY CA C 13 49.18 0.30 . 1 . . . . . 77 G CA . 27676 1 113 . 1 1 77 77 GLY N N 15 101.35 0.50 . 1 . . . . . 77 G N . 27676 1 114 . 1 1 78 78 TYR H H 1 7.39 0.03 . 1 . . . . . 78 Y H . 27676 1 115 . 1 1 78 78 TYR C C 13 178.29 0.30 . 1 . . . . . 78 Y C . 27676 1 116 . 1 1 78 78 TYR CA C 13 61.9 0.30 . 1 . . . . . 78 Y CA . 27676 1 117 . 1 1 78 78 TYR CB C 13 38.9 0.30 . 1 . . . . . 78 Y CB . 27676 1 118 . 1 1 78 78 TYR N N 15 115.95 0.50 . 1 . . . . . 78 Y N . 27676 1 119 . 1 1 79 79 GLY H H 1 9.57 0.03 . 1 . . . . . 79 G H . 27676 1 120 . 1 1 79 79 GLY C C 13 174.47 0.30 . 1 . . . . . 79 G C . 27676 1 121 . 1 1 79 79 GLY CA C 13 45.7 0.30 . 1 . . . . . 79 G CA . 27676 1 122 . 1 1 79 79 GLY N N 15 101.96 0.50 . 1 . . . . . 79 G N . 27676 1 123 . 1 1 80 80 ASP H H 1 8.92 0.03 . 1 . . . . . 80 D H . 27676 1 124 . 1 1 80 80 ASP C C 13 175.65 0.30 . 1 . . . . . 80 D C . 27676 1 125 . 1 1 80 80 ASP CA C 13 55.7 0.30 . 1 . . . . . 80 D CA . 27676 1 126 . 1 1 80 80 ASP CB C 13 37.5 0.30 . 1 . . . . . 80 D CB . 27676 1 127 . 1 1 80 80 ASP CG C 13 179.95 0.30 . 1 . . . . . 80 D CG . 27676 1 128 . 1 1 80 80 ASP N N 15 119.08 0.50 . 1 . . . . . 80 D N . 27676 1 129 . 1 1 81 81 LEU H H 1 7.26 0.03 . 1 . . . . . 81 L H . 27676 1 130 . 1 1 81 81 LEU C C 13 175.86 0.30 . 1 . . . . . 81 L C . 27676 1 131 . 1 1 81 81 LEU CA C 13 53.3 0.30 . 1 . . . . . 81 L CA . 27676 1 132 . 1 1 81 81 LEU CB C 13 47.83 0.30 . 1 . . . . . 81 L CB . 27676 1 133 . 1 1 81 81 LEU CG C 13 27.57 0.30 . 1 . . . . . 81 L CG . 27676 1 134 . 1 1 81 81 LEU N N 15 118.07 0.50 . 1 . . . . . 81 L N . 27676 1 135 . 1 1 82 82 TYR H H 1 7.91 0.03 . 1 . . . . . 82 Y H . 27676 1 136 . 1 1 82 82 TYR C C 13 172.17 0.30 . 1 . . . . . 82 Y C . 27676 1 137 . 1 1 82 82 TYR CA C 13 55.65 0.30 . 1 . . . . . 82 Y CA . 27676 1 138 . 1 1 82 82 TYR CB C 13 35.04 0.30 . 1 . . . . . 82 Y CB . 27676 1 139 . 1 1 82 82 TYR N N 15 115.88 0.50 . 1 . . . . . 82 Y N . 27676 1 140 . 1 1 84 84 VAL H H 1 11.11 0.03 . 1 . . . . . 84 V H . 27676 1 141 . 1 1 84 84 VAL C C 13 176.22 0.30 . 1 . . . . . 84 V C . 27676 1 142 . 1 1 84 84 VAL CA C 13 61.2 0.30 . 1 . . . . . 84 V CA . 27676 1 143 . 1 1 84 84 VAL CB C 13 32.59 0.30 . 1 . . . . . 84 V CB . 27676 1 144 . 1 1 84 84 VAL N N 15 119.47 0.50 . 1 . . . . . 84 V N . 27676 1 145 . 1 1 85 85 THR H H 1 9.15 0.03 . 1 . . . . . 85 T H . 27676 1 146 . 1 1 85 85 THR C C 13 175.1 0.30 . 1 . . . . . 85 T C . 27676 1 147 . 1 1 85 85 THR CA C 13 61.11 0.30 . 1 . . . . . 85 T CA . 27676 1 148 . 1 1 85 85 THR CB C 13 72.75 0.30 . 1 . . . . . 85 T CB . 27676 1 149 . 1 1 85 85 THR N N 15 116.69 0.50 . 1 . . . . . 85 T N . 27676 1 150 . 1 1 86 86 LEU H H 1 8.53 0.03 . 1 . . . . . 86 L H . 27676 1 151 . 1 1 86 86 LEU CA C 13 59.15 0.30 . 1 . . . . . 86 L CA . 27676 1 152 . 1 1 86 86 LEU N N 15 122.69 0.50 . 1 . . . . . 86 L N . 27676 1 153 . 1 1 87 87 TRP H H 1 7.41 0.03 . 1 . . . . . 87 W H . 27676 1 154 . 1 1 87 87 TRP CA C 13 59.81 0.30 . 1 . . . . . 87 W CA . 27676 1 155 . 1 1 87 87 TRP N N 15 116.01 0.50 . 1 . . . . . 87 W N . 27676 1 156 . 1 1 102 102 SER H H 1 7.77 0.03 . 1 . . . . . 102 S H . 27676 1 157 . 1 1 102 102 SER C C 13 175.8 0.30 . 1 . . . . . 102 S C . 27676 1 158 . 1 1 102 102 SER CA C 13 64.00 0.30 . 1 . . . . . 102 S CA . 27676 1 159 . 1 1 102 102 SER N N 15 117.8 0.50 . 1 . . . . . 102 S N . 27676 1 stop_ save_