data_6728 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6728 _Entry.Title ; NMR STRUCTURAL STUDIES OF A POTASSIUM CHANNEL/CHARYBDOTOXIN COMPLEX ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-08 _Entry.Accession_date 2005-07-11 _Entry.Last_release_date 2005-07-12 _Entry.Original_release_date 2005-07-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Liping Yu . . . . 6728 2 Edward Olejniczak . T. . . 6728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 6728 '1H chemical shifts' 142 6728 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 . . 2006-08-15 . original BMRB . 6728 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6728 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16313186 _Citation.Full_citation . _Citation.Title ; Nuclear Magnetic Resonance Structural Studies of a Potassium Channel-Charybdotoxin Complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 48 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 15834 _Citation.Page_last 15841 _Citation.Year 2005 _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 Liping Yu . . . . 6728 1 2 Chaohong Sun . . . . 6728 1 3 Danying Song . . . . 6728 1 4 Jianwei Shen . . . . 6728 1 5 Nan Xu . . . . 6728 1 6 Angelo Gunasekera . . . . 6728 1 7 Philip Haiduk . J. . . 6728 1 8 Edward Olejniczak . T. . . 6728 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID KcsA 6728 1 NMR 6728 1 'Potassium channel' 6728 1 'membrane protein' 6728 1 structure 6728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_KcsA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_KcsA _Assembly.Entry_ID 6728 _Assembly.ID 1 _Assembly.Name 'potassium channel KcsA' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID tetramer 6728 1 stop_ 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 'potassium channel KcsA, chain 1' 1 $KcsA . . . native . . 1 . . 6728 1 2 'potassium channel KcsA, chain 2' 1 $KcsA . . . native . . 1 . . 6728 1 3 'potassium channel KcsA, chain 3' 1 $KcsA . . . native . . 1 . . 6728 1 4 'potassium channel KcsA, chain 4' 1 $KcsA . . . native . . 1 . . 6728 1 5 Charybdotoxin 2 $Charybdotoxin . . . native . . . . . 6728 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 5 . 2 CYS 7 7 SG . 5 . 2 CYS 28 28 SG . . . . . . . . . . 6728 1 2 disulfide single . 5 . 2 CYS 13 13 SG . 5 . 2 CYS 33 33 SG . . . . . . . . . . 6728 1 3 disulfide single . 5 . 2 CYS 17 17 SG . 5 . 2 CYS 35 35 SG . . . . . . . . . . 6728 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 2A9H . . . . . . 6728 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID KcsA abbreviation 6728 1 'potassium channel KcsA' system 6728 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'potassium channel' 6728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KcsA _Entity.Sf_category entity _Entity.Sf_framecode KcsA _Entity.Entry_ID 6728 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'potassium channel' _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 LAGSYLAVLAERGAPGAALI SYPDALWWSVETATTVGYGD LYPVTLWGRCVAVVVMVAGI TSYGLVFAAVATWFVGREQE RRGHFVRHS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 PDB 2A9H . 'Nmr Structural Studies Of A Potassium Channel Charybdotoxin Complex' . . . . . 100.00 155 100.00 100.00 1.65e-65 . . . . 6728 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID KcsA abbreviation 6728 1 'potassium channel' common 6728 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 . 6728 1 2 . PRO . 6728 1 3 . PRO . 6728 1 4 . MET . 6728 1 5 . LEU . 6728 1 6 . SER . 6728 1 7 . GLY . 6728 1 8 . LEU . 6728 1 9 . LEU . 6728 1 10 . ALA . 6728 1 11 . ARG . 6728 1 12 . LEU . 6728 1 13 . VAL . 6728 1 14 . LYS . 6728 1 15 . LEU . 6728 1 16 . LEU . 6728 1 17 . LEU . 6728 1 18 . GLY . 6728 1 19 . ARG . 6728 1 20 . HIS . 6728 1 21 . GLY . 6728 1 22 . SER . 6728 1 23 . ALA . 6728 1 24 . LEU . 6728 1 25 . HIS . 6728 1 26 . TRP . 6728 1 27 . ARG . 6728 1 28 . ALA . 6728 1 29 . ALA . 6728 1 30 . GLY . 6728 1 31 . ALA . 6728 1 32 . ALA . 6728 1 33 . THR . 6728 1 34 . VAL . 6728 1 35 . LEU . 6728 1 36 . LEU . 6728 1 37 . VAL . 6728 1 38 . ILE . 6728 1 39 . VAL . 6728 1 40 . LEU . 6728 1 41 . LEU . 6728 1 42 . ALA . 6728 1 43 . GLY . 6728 1 44 . SER . 6728 1 45 . TYR . 6728 1 46 . LEU . 6728 1 47 . ALA . 6728 1 48 . VAL . 6728 1 49 . LEU . 6728 1 50 . ALA . 6728 1 51 . GLU . 6728 1 52 . ARG . 6728 1 53 . GLY . 6728 1 54 . ALA . 6728 1 55 . PRO . 6728 1 56 . GLY . 6728 1 57 . ALA . 6728 1 58 . ALA . 6728 1 59 . LEU . 6728 1 60 . ILE . 6728 1 61 . SER . 6728 1 62 . TYR . 6728 1 63 . PRO . 6728 1 64 . ASP . 6728 1 65 . ALA . 6728 1 66 . LEU . 6728 1 67 . TRP . 6728 1 68 . TRP . 6728 1 69 . SER . 6728 1 70 . VAL . 6728 1 71 . GLU . 6728 1 72 . THR . 6728 1 73 . ALA . 6728 1 74 . THR . 6728 1 75 . THR . 6728 1 76 . VAL . 6728 1 77 . GLY . 6728 1 78 . TYR . 6728 1 79 . GLY . 6728 1 80 . ASP . 6728 1 81 . LEU . 6728 1 82 . TYR . 6728 1 83 . PRO . 6728 1 84 . VAL . 6728 1 85 . THR . 6728 1 86 . LEU . 6728 1 87 . TRP . 6728 1 88 . GLY . 6728 1 89 . ARG . 6728 1 90 . CYS . 6728 1 91 . VAL . 6728 1 92 . ALA . 6728 1 93 . VAL . 6728 1 94 . VAL . 6728 1 95 . VAL . 6728 1 96 . MET . 6728 1 97 . VAL . 6728 1 98 . ALA . 6728 1 99 . GLY . 6728 1 100 . ILE . 6728 1 101 . THR . 6728 1 102 . SER . 6728 1 103 . TYR . 6728 1 104 . GLY . 6728 1 105 . LEU . 6728 1 106 . VAL . 6728 1 107 . PHE . 6728 1 108 . ALA . 6728 1 109 . ALA . 6728 1 110 . VAL . 6728 1 111 . ALA . 6728 1 112 . THR . 6728 1 113 . TRP . 6728 1 114 . PHE . 6728 1 115 . VAL . 6728 1 116 . GLY . 6728 1 117 . ARG . 6728 1 118 . GLU . 6728 1 119 . GLN . 6728 1 120 . GLU . 6728 1 121 . ARG . 6728 1 122 . ARG . 6728 1 123 . GLY . 6728 1 124 . HIS . 6728 1 125 . PHE . 6728 1 126 . VAL . 6728 1 127 . ARG . 6728 1 128 . HIS . 6728 1 129 . SER . 6728 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 6728 1 . PRO 2 2 6728 1 . PRO 3 3 6728 1 . MET 4 4 6728 1 . LEU 5 5 6728 1 . SER 6 6 6728 1 . GLY 7 7 6728 1 . LEU 8 8 6728 1 . LEU 9 9 6728 1 . ALA 10 10 6728 1 . ARG 11 11 6728 1 . LEU 12 12 6728 1 . VAL 13 13 6728 1 . LYS 14 14 6728 1 . LEU 15 15 6728 1 . LEU 16 16 6728 1 . LEU 17 17 6728 1 . GLY 18 18 6728 1 . ARG 19 19 6728 1 . HIS 20 20 6728 1 . GLY 21 21 6728 1 . SER 22 22 6728 1 . ALA 23 23 6728 1 . LEU 24 24 6728 1 . HIS 25 25 6728 1 . TRP 26 26 6728 1 . ARG 27 27 6728 1 . ALA 28 28 6728 1 . ALA 29 29 6728 1 . GLY 30 30 6728 1 . ALA 31 31 6728 1 . ALA 32 32 6728 1 . THR 33 33 6728 1 . VAL 34 34 6728 1 . LEU 35 35 6728 1 . LEU 36 36 6728 1 . VAL 37 37 6728 1 . ILE 38 38 6728 1 . VAL 39 39 6728 1 . LEU 40 40 6728 1 . LEU 41 41 6728 1 . ALA 42 42 6728 1 . GLY 43 43 6728 1 . SER 44 44 6728 1 . TYR 45 45 6728 1 . LEU 46 46 6728 1 . ALA 47 47 6728 1 . VAL 48 48 6728 1 . LEU 49 49 6728 1 . ALA 50 50 6728 1 . GLU 51 51 6728 1 . ARG 52 52 6728 1 . GLY 53 53 6728 1 . ALA 54 54 6728 1 . PRO 55 55 6728 1 . GLY 56 56 6728 1 . ALA 57 57 6728 1 . ALA 58 58 6728 1 . LEU 59 59 6728 1 . ILE 60 60 6728 1 . SER 61 61 6728 1 . TYR 62 62 6728 1 . PRO 63 63 6728 1 . ASP 64 64 6728 1 . ALA 65 65 6728 1 . LEU 66 66 6728 1 . TRP 67 67 6728 1 . TRP 68 68 6728 1 . SER 69 69 6728 1 . VAL 70 70 6728 1 . GLU 71 71 6728 1 . THR 72 72 6728 1 . ALA 73 73 6728 1 . THR 74 74 6728 1 . THR 75 75 6728 1 . VAL 76 76 6728 1 . GLY 77 77 6728 1 . TYR 78 78 6728 1 . GLY 79 79 6728 1 . ASP 80 80 6728 1 . LEU 81 81 6728 1 . TYR 82 82 6728 1 . PRO 83 83 6728 1 . VAL 84 84 6728 1 . THR 85 85 6728 1 . LEU 86 86 6728 1 . TRP 87 87 6728 1 . GLY 88 88 6728 1 . ARG 89 89 6728 1 . CYS 90 90 6728 1 . VAL 91 91 6728 1 . ALA 92 92 6728 1 . VAL 93 93 6728 1 . VAL 94 94 6728 1 . VAL 95 95 6728 1 . MET 96 96 6728 1 . VAL 97 97 6728 1 . ALA 98 98 6728 1 . GLY 99 99 6728 1 . ILE 100 100 6728 1 . THR 101 101 6728 1 . SER 102 102 6728 1 . TYR 103 103 6728 1 . GLY 104 104 6728 1 . LEU 105 105 6728 1 . VAL 106 106 6728 1 . PHE 107 107 6728 1 . ALA 108 108 6728 1 . ALA 109 109 6728 1 . VAL 110 110 6728 1 . ALA 111 111 6728 1 . THR 112 112 6728 1 . TRP 113 113 6728 1 . PHE 114 114 6728 1 . VAL 115 115 6728 1 . GLY 116 116 6728 1 . ARG 117 117 6728 1 . GLU 118 118 6728 1 . GLN 119 119 6728 1 . GLU 120 120 6728 1 . ARG 121 121 6728 1 . ARG 122 122 6728 1 . GLY 123 123 6728 1 . HIS 124 124 6728 1 . PHE 125 125 6728 1 . VAL 126 126 6728 1 . ARG 127 127 6728 1 . HIS 128 128 6728 1 . SER 129 129 6728 1 stop_ save_ save_Charybdotoxin _Entity.Sf_category entity _Entity.Sf_framecode Charybdotoxin _Entity.Entry_ID 6728 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Charybdotoxin _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 ; XFTNVSCTTSKECWSVCQRL HNTSRGKCMNKKCRCYS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . BMRB 114 . charybdotoxin . . . . . 97.30 36 100.00 100.00 4.81e-12 . . . . 6728 2 . . PDB 2A9H . 'Nmr Structural Studies Of A Potassium Channel Charybdotoxin Complex' . . . . . 97.30 37 100.00 100.00 4.81e-12 . . . . 6728 2 . . PDB 2CRD . 'Analysis Of Side-Chain Organization On A Refined Model Of Charybdotoxin: Structural And Functional Implications' . . . . . 97.30 37 100.00 100.00 4.81e-12 . . . . 6728 2 . . GenBank AAA73014 . charybdotoxin . . . . . 97.30 45 100.00 100.00 2.71e-12 . . . . 6728 2 . . SWISS-PROT P13487 . 'Potassium channel toxin alpha-KTx 1.1 precursor (Charybdotoxin) (ChTX) (ChTX-Lq1) (ChTx-a)' . . . . . 97.30 59 100.00 100.00 1.07e-12 . . . . 6728 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Charybdotoxin abbreviation 6728 2 Charybdotoxin common 6728 2 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 . PCA . 6728 2 2 . PHE . 6728 2 3 . THR . 6728 2 4 . ASN . 6728 2 5 . VAL . 6728 2 6 . SER . 6728 2 7 . CYS . 6728 2 8 . THR . 6728 2 9 . THR . 6728 2 10 . SER . 6728 2 11 . LYS . 6728 2 12 . GLU . 6728 2 13 . CYS . 6728 2 14 . TRP . 6728 2 15 . SER . 6728 2 16 . VAL . 6728 2 17 . CYS . 6728 2 18 . GLN . 6728 2 19 . ARG . 6728 2 20 . LEU . 6728 2 21 . HIS . 6728 2 22 . ASN . 6728 2 23 . THR . 6728 2 24 . SER . 6728 2 25 . ARG . 6728 2 26 . GLY . 6728 2 27 . LYS . 6728 2 28 . CYS . 6728 2 29 . MET . 6728 2 30 . ASN . 6728 2 31 . LYS . 6728 2 32 . LYS . 6728 2 33 . CYS . 6728 2 34 . ARG . 6728 2 35 . CYS . 6728 2 36 . TYR . 6728 2 37 . SER . 6728 2 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 . PCA 1 1 6728 2 . PHE 2 2 6728 2 . THR 3 3 6728 2 . ASN 4 4 6728 2 . VAL 5 5 6728 2 . SER 6 6 6728 2 . CYS 7 7 6728 2 . THR 8 8 6728 2 . THR 9 9 6728 2 . SER 10 10 6728 2 . LYS 11 11 6728 2 . GLU 12 12 6728 2 . CYS 13 13 6728 2 . TRP 14 14 6728 2 . SER 15 15 6728 2 . VAL 16 16 6728 2 . CYS 17 17 6728 2 . GLN 18 18 6728 2 . ARG 19 19 6728 2 . LEU 20 20 6728 2 . HIS 21 21 6728 2 . ASN 22 22 6728 2 . THR 23 23 6728 2 . SER 24 24 6728 2 . ARG 25 25 6728 2 . GLY 26 26 6728 2 . LYS 27 27 6728 2 . CYS 28 28 6728 2 . MET 29 29 6728 2 . ASN 30 30 6728 2 . LYS 31 31 6728 2 . LYS 32 32 6728 2 . CYS 33 33 6728 2 . ARG 34 34 6728 2 . CYS 35 35 6728 2 . TYR 36 36 6728 2 . SER 37 37 6728 2 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 6728 _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 . 1916 organism . 'Streptomyces lividans' 'Streptomyces lividans' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . 6728 1 2 2 $Charybdotoxin . 72113 organism . Scorpaena Scorpion . . Eukaryota Metazoa Scorpaena . . . . . . . . . . . . . . 6728 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 6728 _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 . 'recombinant technology' . . . . . . . . . . . . . . . . 6728 1 2 2 $Charybdotoxin . 'purchased from vendor' . . . . . . . . . . . . . . . 'Scorpion Toxin purchased from Bachem.' 6728 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 6728 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6728 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6728 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 6728 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 6728 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 6728 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 6728 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 6728 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6728 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 6728 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 6728 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 6728 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 6728 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 6728 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 6728 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 6728 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 6728 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 6728 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 6728 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 6728 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 6728 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 6728 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 6728 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 6728 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 6728 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 6728 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6728 PCA 2 . SING N CD no N 2 . 6728 PCA 3 . SING N H no N 3 . 6728 PCA 4 . SING CA CB no N 4 . 6728 PCA 5 . SING CA C no N 5 . 6728 PCA 6 . SING CA HA no N 6 . 6728 PCA 7 . SING CB CG no N 7 . 6728 PCA 8 . SING CB HB2 no N 8 . 6728 PCA 9 . SING CB HB3 no N 9 . 6728 PCA 10 . SING CG CD no N 10 . 6728 PCA 11 . SING CG HG2 no N 11 . 6728 PCA 12 . SING CG HG3 no N 12 . 6728 PCA 13 . DOUB CD OE no N 13 . 6728 PCA 14 . DOUB C O no N 14 . 6728 PCA 15 . SING C OXT no N 15 . 6728 PCA 16 . SING OXT HXT no N 16 . 6728 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6728 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'potassium channel' . . . 1 $KcsA . . . 0.030 1.0 mM . . . . 6728 1 2 Charybdotoxin . . . 2 $Charybdotoxin . . . . . mM . . . . 6728 1 stop_ save_ ####################### # Sample conditions # ####################### save_experimental_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode experimental_conditions _Sample_condition_list.Entry_ID 6728 _Sample_condition_list.ID 1 _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 7.5 0.2 pH 6728 1 temperature 315 0.5 K 6728 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6728 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6728 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6728 _NMR_spectrometer_list.ID 1 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 NMR_spectrometer_1 Bruker DRX . 800 . . . 6728 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 6728 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 6728 _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 '13C-edited NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $experimental_conditions . . . . . . . . . . . . . . . . . . . . . 6728 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6728 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference for carbon based on Tsp (0ppm). JMR 67(1986),565-569. Chemical shift reference for 1H based on water resonance at experimental temperature. ; 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 TSP 'methyl protons' . . . . ppm . . . 0.25144954 . . . . . 6728 1 H 1 H2O protons . . . . ppm 4.76 internal direct 1.0 internal spherical parallel . . 6728 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 6728 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6728 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.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 24 24 LEU HD11 H 1 1.0180 0.02 . 2 . . . . . . . . 6728 1 2 . 1 1 24 24 LEU HD12 H 1 1.0180 0.02 . 2 . . . . . . . . 6728 1 3 . 1 1 24 24 LEU HD13 H 1 1.0180 0.02 . 2 . . . . . . . . 6728 1 4 . 1 1 24 24 LEU HD21 H 1 0.5250 0.02 . 2 . . . . . . . . 6728 1 5 . 1 1 24 24 LEU HD22 H 1 0.5250 0.02 . 2 . . . . . . . . 6728 1 6 . 1 1 24 24 LEU HD23 H 1 0.5250 0.02 . 2 . . . . . . . . 6728 1 7 . 1 1 24 24 LEU CD1 C 13 22.8870 0.20 . 1 . . . . . . . . 6728 1 8 . 1 1 24 24 LEU CD2 C 13 25.5340 0.20 . 1 . . . . . . . . 6728 1 9 . 1 1 28 28 ALA HB1 H 1 1.6900 0.02 . 1 . . . . . . . . 6728 1 10 . 1 1 28 28 ALA HB2 H 1 1.6900 0.02 . 1 . . . . . . . . 6728 1 11 . 1 1 28 28 ALA HB3 H 1 1.6900 0.02 . 1 . . . . . . . . 6728 1 12 . 1 1 28 28 ALA CB C 13 19.1800 0.20 . 1 . . . . . . . . 6728 1 13 . 1 1 29 29 ALA HB1 H 1 1.6900 0.02 . 1 . . . . . . . . 6728 1 14 . 1 1 29 29 ALA HB2 H 1 1.6900 0.02 . 1 . . . . . . . . 6728 1 15 . 1 1 29 29 ALA HB3 H 1 1.6900 0.02 . 1 . . . . . . . . 6728 1 16 . 1 1 32 32 ALA HB1 H 1 1.6280 0.02 . 1 . . . . . . . . 6728 1 17 . 1 1 32 32 ALA HB2 H 1 1.6280 0.02 . 1 . . . . . . . . 6728 1 18 . 1 1 32 32 ALA HB3 H 1 1.6280 0.02 . 1 . . . . . . . . 6728 1 19 . 1 1 32 32 ALA CB C 13 18.2980 0.20 . 1 . . . . . . . . 6728 1 20 . 1 1 36 36 LEU HD11 H 1 1.0230 0.02 . 2 . . . . . . . . 6728 1 21 . 1 1 36 36 LEU HD12 H 1 1.0230 0.02 . 2 . . . . . . . . 6728 1 22 . 1 1 36 36 LEU HD13 H 1 1.0230 0.02 . 2 . . . . . . . . 6728 1 23 . 1 1 36 36 LEU HD21 H 1 0.9850 0.02 . 2 . . . . . . . . 6728 1 24 . 1 1 36 36 LEU HD22 H 1 0.9850 0.02 . 2 . . . . . . . . 6728 1 25 . 1 1 36 36 LEU HD23 H 1 0.9850 0.02 . 2 . . . . . . . . 6728 1 26 . 1 1 36 36 LEU CD1 C 13 25.3580 0.20 . 1 . . . . . . . . 6728 1 27 . 1 1 36 36 LEU CD2 C 13 24.2990 0.20 . 1 . . . . . . . . 6728 1 28 . 1 1 38 38 ILE HD11 H 1 0.9770 0.02 . 1 . . . . . . . . 6728 1 29 . 1 1 38 38 ILE HD12 H 1 0.9770 0.02 . 1 . . . . . . . . 6728 1 30 . 1 1 38 38 ILE HD13 H 1 0.9770 0.02 . 1 . . . . . . . . 6728 1 31 . 1 1 38 38 ILE CD1 C 13 13.1800 0.20 . 1 . . . . . . . . 6728 1 32 . 1 1 40 40 LEU HD11 H 1 0.7590 0.02 . 2 . . . . . . . . 6728 1 33 . 1 1 40 40 LEU HD12 H 1 0.7590 0.02 . 2 . . . . . . . . 6728 1 34 . 1 1 40 40 LEU HD13 H 1 0.7590 0.02 . 2 . . . . . . . . 6728 1 35 . 1 1 40 40 LEU HD21 H 1 0.8200 0.02 . 2 . . . . . . . . 6728 1 36 . 1 1 40 40 LEU HD22 H 1 0.8200 0.02 . 2 . . . . . . . . 6728 1 37 . 1 1 40 40 LEU HD23 H 1 0.8200 0.02 . 2 . . . . . . . . 6728 1 38 . 1 1 40 40 LEU CD1 C 13 22.5200 0.20 . 1 . . . . . . . . 6728 1 39 . 1 1 40 40 LEU CD2 C 13 25.8000 0.20 . 1 . . . . . . . . 6728 1 40 . 1 1 41 41 LEU HD11 H 1 1.0490 0.02 . 2 . . . . . . . . 6728 1 41 . 1 1 41 41 LEU HD12 H 1 1.0490 0.02 . 2 . . . . . . . . 6728 1 42 . 1 1 41 41 LEU HD13 H 1 1.0490 0.02 . 2 . . . . . . . . 6728 1 43 . 1 1 41 41 LEU CD1 C 13 22.7090 0.20 . 1 . . . . . . . . 6728 1 44 . 1 1 47 47 ALA HB1 H 1 1.4410 0.02 . 1 . . . . . . . . 6728 1 45 . 1 1 47 47 ALA HB2 H 1 1.4410 0.02 . 1 . . . . . . . . 6728 1 46 . 1 1 47 47 ALA HB3 H 1 1.4410 0.02 . 1 . . . . . . . . 6728 1 47 . 1 1 47 47 ALA CB C 13 18.1220 0.20 . 1 . . . . . . . . 6728 1 48 . 1 1 48 48 VAL HG11 H 1 0.8680 0.02 . 2 . . . . . . . . 6728 1 49 . 1 1 48 48 VAL HG12 H 1 0.8680 0.02 . 2 . . . . . . . . 6728 1 50 . 1 1 48 48 VAL HG13 H 1 0.8680 0.02 . 2 . . . . . . . . 6728 1 51 . 1 1 48 48 VAL HG21 H 1 0.7500 0.02 . 2 . . . . . . . . 6728 1 52 . 1 1 48 48 VAL HG22 H 1 0.7500 0.02 . 2 . . . . . . . . 6728 1 53 . 1 1 48 48 VAL HG23 H 1 0.7500 0.02 . 2 . . . . . . . . 6728 1 54 . 1 1 48 48 VAL CG1 C 13 23.0500 0.20 . 1 . . . . . . . . 6728 1 55 . 1 1 48 48 VAL CG2 C 13 21.4650 0.20 . 1 . . . . . . . . 6728 1 56 . 1 1 57 57 ALA HB1 H 1 1.3480 0.02 . 1 . . . . . . . . 6728 1 57 . 1 1 57 57 ALA HB2 H 1 1.3480 0.02 . 1 . . . . . . . . 6728 1 58 . 1 1 57 57 ALA HB3 H 1 1.3480 0.02 . 1 . . . . . . . . 6728 1 59 . 1 1 57 57 ALA CB C 13 17.9450 0.20 . 1 . . . . . . . . 6728 1 60 . 1 1 58 58 ALA HB1 H 1 1.4500 0.02 . 1 . . . . . . . . 6728 1 61 . 1 1 58 58 ALA HB2 H 1 1.4500 0.02 . 1 . . . . . . . . 6728 1 62 . 1 1 58 58 ALA HB3 H 1 1.4500 0.02 . 1 . . . . . . . . 6728 1 63 . 1 1 58 58 ALA CB C 13 21.6510 0.20 . 1 . . . . . . . . 6728 1 64 . 1 1 59 59 LEU HD11 H 1 -0.4720 0.02 . 2 . . . . . . . . 6728 1 65 . 1 1 59 59 LEU HD12 H 1 -0.4720 0.02 . 2 . . . . . . . . 6728 1 66 . 1 1 59 59 LEU HD13 H 1 -0.4720 0.02 . 2 . . . . . . . . 6728 1 67 . 1 1 59 59 LEU HD21 H 1 0.2780 0.02 . 2 . . . . . . . . 6728 1 68 . 1 1 59 59 LEU HD22 H 1 0.2780 0.02 . 2 . . . . . . . . 6728 1 69 . 1 1 59 59 LEU HD23 H 1 0.2780 0.02 . 2 . . . . . . . . 6728 1 70 . 1 1 59 59 LEU CD1 C 13 23.2330 0.20 . 1 . . . . . . . . 6728 1 71 . 1 1 59 59 LEU CD2 C 13 24.2990 0.20 . 1 . . . . . . . . 6728 1 72 . 1 1 60 60 ILE HD11 H 1 0.9020 0.02 . 1 . . . . . . . . 6728 1 73 . 1 1 60 60 ILE HD12 H 1 0.9020 0.02 . 1 . . . . . . . . 6728 1 74 . 1 1 60 60 ILE HD13 H 1 0.9020 0.02 . 1 . . . . . . . . 6728 1 75 . 1 1 60 60 ILE CD1 C 13 13.0030 0.20 . 1 . . . . . . . . 6728 1 76 . 1 1 65 65 ALA HB1 H 1 1.6980 0.02 . 1 . . . . . . . . 6728 1 77 . 1 1 65 65 ALA HB2 H 1 1.6980 0.02 . 1 . . . . . . . . 6728 1 78 . 1 1 65 65 ALA HB3 H 1 1.6980 0.02 . 1 . . . . . . . . 6728 1 79 . 1 1 65 65 ALA CB C 13 19.7100 0.20 . 1 . . . . . . . . 6728 1 80 . 1 1 66 66 LEU HD11 H 1 0.8230 0.02 . 2 . . . . . . . . 6728 1 81 . 1 1 66 66 LEU HD12 H 1 0.8230 0.02 . 2 . . . . . . . . 6728 1 82 . 1 1 66 66 LEU HD13 H 1 0.8230 0.02 . 2 . . . . . . . . 6728 1 83 . 1 1 66 66 LEU HD21 H 1 1.0690 0.02 . 2 . . . . . . . . 6728 1 84 . 1 1 66 66 LEU HD22 H 1 1.0690 0.02 . 2 . . . . . . . . 6728 1 85 . 1 1 66 66 LEU HD23 H 1 1.0690 0.02 . 2 . . . . . . . . 6728 1 86 . 1 1 66 66 LEU CD1 C 13 25.0050 0.20 . 1 . . . . . . . . 6728 1 87 . 1 1 66 66 LEU CD2 C 13 25.7110 0.20 . 1 . . . . . . . . 6728 1 88 . 1 1 70 70 VAL HG11 H 1 1.2200 0.02 . 2 . . . . . . . . 6728 1 89 . 1 1 70 70 VAL HG12 H 1 1.2200 0.02 . 2 . . . . . . . . 6728 1 90 . 1 1 70 70 VAL HG13 H 1 1.2200 0.02 . 2 . . . . . . . . 6728 1 91 . 1 1 70 70 VAL CG1 C 13 23.2390 0.20 . 1 . . . . . . . . 6728 1 92 . 1 1 73 73 ALA HB1 H 1 1.6250 0.02 . 1 . . . . . . . . 6728 1 93 . 1 1 73 73 ALA HB2 H 1 1.6250 0.02 . 1 . . . . . . . . 6728 1 94 . 1 1 73 73 ALA HB3 H 1 1.6250 0.02 . 1 . . . . . . . . 6728 1 95 . 1 1 73 73 ALA CB C 13 18.2800 0.20 . 1 . . . . . . . . 6728 1 96 . 1 1 76 76 VAL HG11 H 1 0.0790 0.02 . 2 . . . . . . . . 6728 1 97 . 1 1 76 76 VAL HG12 H 1 0.0790 0.02 . 2 . . . . . . . . 6728 1 98 . 1 1 76 76 VAL HG13 H 1 0.0790 0.02 . 2 . . . . . . . . 6728 1 99 . 1 1 76 76 VAL HG21 H 1 0.8970 0.02 . 2 . . . . . . . . 6728 1 100 . 1 1 76 76 VAL HG22 H 1 0.8970 0.02 . 2 . . . . . . . . 6728 1 101 . 1 1 76 76 VAL HG23 H 1 0.8970 0.02 . 2 . . . . . . . . 6728 1 102 . 1 1 76 76 VAL CG1 C 13 20.5500 0.20 . 1 . . . . . . . . 6728 1 103 . 1 1 76 76 VAL CG2 C 13 23.2400 0.20 . 1 . . . . . . . . 6728 1 104 . 1 1 81 81 LEU HG H 1 1.6450 0.02 . 1 . . . . . . . . 6728 1 105 . 1 1 81 81 LEU HD11 H 1 0.9200 0.02 . 2 . . . . . . . . 6728 1 106 . 1 1 81 81 LEU HD12 H 1 0.9200 0.02 . 2 . . . . . . . . 6728 1 107 . 1 1 81 81 LEU HD13 H 1 0.9200 0.02 . 2 . . . . . . . . 6728 1 108 . 1 1 81 81 LEU HD21 H 1 1.1980 0.02 . 2 . . . . . . . . 6728 1 109 . 1 1 81 81 LEU HD22 H 1 1.1980 0.02 . 2 . . . . . . . . 6728 1 110 . 1 1 81 81 LEU HD23 H 1 1.1980 0.02 . 2 . . . . . . . . 6728 1 111 . 1 1 81 81 LEU CD1 C 13 24.8280 0.20 . 1 . . . . . . . . 6728 1 112 . 1 1 81 81 LEU CD2 C 13 27.9900 0.20 . 1 . . . . . . . . 6728 1 113 . 1 1 84 84 VAL HG11 H 1 0.9100 0.02 . 2 . . . . . . . . 6728 1 114 . 1 1 84 84 VAL HG12 H 1 0.9100 0.02 . 2 . . . . . . . . 6728 1 115 . 1 1 84 84 VAL HG13 H 1 0.9100 0.02 . 2 . . . . . . . . 6728 1 116 . 1 1 84 84 VAL CG1 C 13 18.2980 0.20 . 1 . . . . . . . . 6728 1 117 . 1 1 86 86 LEU HD11 H 1 0.4550 0.02 . 2 . . . . . . . . 6728 1 118 . 1 1 86 86 LEU HD12 H 1 0.4550 0.02 . 2 . . . . . . . . 6728 1 119 . 1 1 86 86 LEU HD13 H 1 0.4550 0.02 . 2 . . . . . . . . 6728 1 120 . 1 1 86 86 LEU HD21 H 1 0.7900 0.02 . 2 . . . . . . . . 6728 1 121 . 1 1 86 86 LEU HD22 H 1 0.7900 0.02 . 2 . . . . . . . . 6728 1 122 . 1 1 86 86 LEU HD23 H 1 0.7900 0.02 . 2 . . . . . . . . 6728 1 123 . 1 1 86 86 LEU CD1 C 13 24.9400 0.20 . 1 . . . . . . . . 6728 1 124 . 1 1 86 86 LEU CD2 C 13 24.1400 0.20 . 1 . . . . . . . . 6728 1 125 . 1 1 91 91 VAL HG11 H 1 1.3450 0.02 . 2 . . . . . . . . 6728 1 126 . 1 1 91 91 VAL HG12 H 1 1.3450 0.02 . 2 . . . . . . . . 6728 1 127 . 1 1 91 91 VAL HG13 H 1 1.3450 0.02 . 2 . . . . . . . . 6728 1 128 . 1 1 91 91 VAL HG21 H 1 1.2750 0.02 . 2 . . . . . . . . 6728 1 129 . 1 1 91 91 VAL HG22 H 1 1.2750 0.02 . 2 . . . . . . . . 6728 1 130 . 1 1 91 91 VAL HG23 H 1 1.2750 0.02 . 2 . . . . . . . . 6728 1 131 . 1 1 91 91 VAL CG1 C 13 22.3700 0.20 . 1 . . . . . . . . 6728 1 132 . 1 1 91 91 VAL CG2 C 13 23.7690 0.20 . 1 . . . . . . . . 6728 1 133 . 1 1 92 92 ALA HB1 H 1 2.5300 0.02 . 1 . . . . . . . . 6728 1 134 . 1 1 92 92 ALA HB2 H 1 2.5300 0.02 . 1 . . . . . . . . 6728 1 135 . 1 1 92 92 ALA HB3 H 1 2.5300 0.02 . 1 . . . . . . . . 6728 1 136 . 1 1 92 92 ALA CB C 13 20.4600 0.20 . 1 . . . . . . . . 6728 1 137 . 1 1 93 93 VAL HG11 H 1 1.6540 0.02 . 2 . . . . . . . . 6728 1 138 . 1 1 93 93 VAL HG12 H 1 1.6540 0.02 . 2 . . . . . . . . 6728 1 139 . 1 1 93 93 VAL HG13 H 1 1.6540 0.02 . 2 . . . . . . . . 6728 1 140 . 1 1 93 93 VAL HG21 H 1 1.1000 0.02 . 2 . . . . . . . . 6728 1 141 . 1 1 93 93 VAL HG22 H 1 1.1000 0.02 . 2 . . . . . . . . 6728 1 142 . 1 1 93 93 VAL HG23 H 1 1.1000 0.02 . 2 . . . . . . . . 6728 1 143 . 1 1 93 93 VAL CG1 C 13 23.4160 0.20 . 1 . . . . . . . . 6728 1 144 . 1 1 93 93 VAL CG2 C 13 22.0040 0.20 . 1 . . . . . . . . 6728 1 145 . 1 1 95 95 VAL HG11 H 1 1.0700 0.02 . 2 . . . . . . . . 6728 1 146 . 1 1 95 95 VAL HG12 H 1 1.0700 0.02 . 2 . . . . . . . . 6728 1 147 . 1 1 95 95 VAL HG13 H 1 1.0700 0.02 . 2 . . . . . . . . 6728 1 148 . 1 1 95 95 VAL HG21 H 1 0.7720 0.02 . 2 . . . . . . . . 6728 1 149 . 1 1 95 95 VAL HG22 H 1 0.7720 0.02 . 2 . . . . . . . . 6728 1 150 . 1 1 95 95 VAL HG23 H 1 0.7720 0.02 . 2 . . . . . . . . 6728 1 151 . 1 1 95 95 VAL CG1 C 13 21.6510 0.20 . 1 . . . . . . . . 6728 1 152 . 1 1 95 95 VAL CG2 C 13 23.2390 0.20 . 1 . . . . . . . . 6728 1 153 . 1 1 96 96 MET CE C 13 17.9450 0.20 . 1 . . . . . . . . 6728 1 154 . 1 1 96 96 MET HE1 H 1 2.1150 0.02 . 1 . . . . . . . . 6728 1 155 . 1 1 96 96 MET HE2 H 1 2.1150 0.02 . 1 . . . . . . . . 6728 1 156 . 1 1 96 96 MET HE3 H 1 2.1150 0.02 . 1 . . . . . . . . 6728 1 157 . 1 1 100 100 ILE HD11 H 1 0.9700 0.02 . 1 . . . . . . . . 6728 1 158 . 1 1 100 100 ILE HD12 H 1 0.9700 0.02 . 1 . . . . . . . . 6728 1 159 . 1 1 100 100 ILE HD13 H 1 0.9700 0.02 . 1 . . . . . . . . 6728 1 160 . 1 1 100 100 ILE CD1 C 13 13.4800 0.20 . 1 . . . . . . . . 6728 1 161 . 1 1 105 105 LEU HD11 H 1 1.3280 0.02 . 2 . . . . . . . . 6728 1 162 . 1 1 105 105 LEU HD12 H 1 1.3280 0.02 . 2 . . . . . . . . 6728 1 163 . 1 1 105 105 LEU HD13 H 1 1.3280 0.02 . 2 . . . . . . . . 6728 1 164 . 1 1 105 105 LEU HD21 H 1 1.1500 0.02 . 2 . . . . . . . . 6728 1 165 . 1 1 105 105 LEU HD22 H 1 1.1500 0.02 . 2 . . . . . . . . 6728 1 166 . 1 1 105 105 LEU HD23 H 1 1.1500 0.02 . 2 . . . . . . . . 6728 1 167 . 1 1 105 105 LEU CD1 C 13 24.2990 0.20 . 1 . . . . . . . . 6728 1 168 . 1 1 105 105 LEU CD2 C 13 26.9460 0.20 . 1 . . . . . . . . 6728 1 169 . 1 1 108 108 ALA HB1 H 1 1.7170 0.02 . 1 . . . . . . . . 6728 1 170 . 1 1 108 108 ALA HB2 H 1 1.7170 0.02 . 1 . . . . . . . . 6728 1 171 . 1 1 108 108 ALA HB3 H 1 1.7170 0.02 . 1 . . . . . . . . 6728 1 172 . 1 1 108 108 ALA CB C 13 18.2980 0.20 . 1 . . . . . . . . 6728 1 173 . 1 1 109 109 ALA HB1 H 1 1.2630 0.02 . 1 . . . . . . . . 6728 1 174 . 1 1 109 109 ALA HB2 H 1 1.2630 0.02 . 1 . . . . . . . . 6728 1 175 . 1 1 109 109 ALA HB3 H 1 1.2630 0.02 . 1 . . . . . . . . 6728 1 176 . 1 1 109 109 ALA CB C 13 18.2980 0.20 . 1 . . . . . . . . 6728 1 177 . 1 1 110 110 VAL HG11 H 1 1.0530 0.02 . 2 . . . . . . . . 6728 1 178 . 1 1 110 110 VAL HG12 H 1 1.0530 0.02 . 2 . . . . . . . . 6728 1 179 . 1 1 110 110 VAL HG13 H 1 1.0530 0.02 . 2 . . . . . . . . 6728 1 180 . 1 1 110 110 VAL HG21 H 1 0.5960 0.02 . 2 . . . . . . . . 6728 1 181 . 1 1 110 110 VAL HG22 H 1 0.5960 0.02 . 2 . . . . . . . . 6728 1 182 . 1 1 110 110 VAL HG23 H 1 0.5960 0.02 . 2 . . . . . . . . 6728 1 183 . 1 1 110 110 VAL CG1 C 13 23.0630 0.20 . 1 . . . . . . . . 6728 1 184 . 1 1 110 110 VAL CG2 C 13 21.8280 0.20 . 1 . . . . . . . . 6728 1 185 . 1 1 111 111 ALA HB1 H 1 1.5070 0.02 . 1 . . . . . . . . 6728 1 186 . 1 1 111 111 ALA HB2 H 1 1.5070 0.02 . 1 . . . . . . . . 6728 1 187 . 1 1 111 111 ALA HB3 H 1 1.5070 0.02 . 1 . . . . . . . . 6728 1 188 . 1 1 111 111 ALA CB C 13 16.3570 0.20 . 1 . . . . . . . . 6728 1 stop_ save_