data_50851 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50851 _Entry.Title ; 1H, 13C, and 15N resonance assignments of Calmodulin bound to peptides derived from the STRA6 vitamin A transporter in the absence and presence of divalent metal ions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-25 _Entry.Accession_date 2021-03-25 _Entry.Last_release_date 2021-03-25 _Entry.Original_release_date 2021-03-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Brianna Young . D. . 0000-0002-7742-8860 50851 2 Kristen Varney . M. . . 50851 3 Mary Cook . E. . . 50851 4 David Weber . J. . . 50851 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50851 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 99 50851 '1H chemical shifts' 99 50851 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-10-22 . original BMRB . 50851 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50836 'Magnesium bound Calmodulin' 50851 BMRB 50837 'Mg2+-Calmodulin bound to BP2 derived from the STRA6 vitamin A transporter' 50851 BMRB 50849 'Mg2+/Ca2+-Calmodulin bound to BP2 derived from the STRA6 vitamin A transporter' 50851 BMRB 50850 'Ca2+-Calmodulin bound to BP0 derived from the STRA6 vitamin A transporter' 50851 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50851 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34592217 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Physiologically Relevant Free Ca 2+ Ion Concentrations Regulate STRA6-Calmodulin Complex Formation via the BP2 Region of STRA6 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 433 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 167272 _Citation.Page_last 167272 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brianna Young B. D. . . 50851 1 2 Kristen Varney K. M. . . 50851 1 3 Paul Wilder P. T. . . 50851 1 4 Brianna Costabile B. K. . . 50851 1 5 Edwin Pozharski E. . . . 50851 1 6 Mary Cook M. E. . . 50851 1 7 Raquel Godoy-Ruiz R. . . . 50851 1 8 Oliver Clarke O. B. . . 50851 1 9 Filippo Mancia F. . . . 50851 1 10 David Weber D. J. . . 50851 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50851 _Assembly.ID 1 _Assembly.Name Calmodulin-STRA6 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Calmodulin 1 $entity_1 . . yes native no no . . . 50851 1 2 Mg2+ 2 $entity_MG . . no native no no . . . 50851 1 3 BP0 3 $entity_BP0 . . no native no no . . . 50851 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50851 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-148 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 50851 1 2 . ASP . 50851 1 3 . GLN . 50851 1 4 . LEU . 50851 1 5 . THR . 50851 1 6 . GLU . 50851 1 7 . GLU . 50851 1 8 . GLN . 50851 1 9 . ILE . 50851 1 10 . ALA . 50851 1 11 . GLU . 50851 1 12 . PHE . 50851 1 13 . LYS . 50851 1 14 . GLU . 50851 1 15 . ALA . 50851 1 16 . PHE . 50851 1 17 . SER . 50851 1 18 . LEU . 50851 1 19 . PHE . 50851 1 20 . ASP . 50851 1 21 . LYS . 50851 1 22 . ASP . 50851 1 23 . GLY . 50851 1 24 . ASP . 50851 1 25 . GLY . 50851 1 26 . THR . 50851 1 27 . ILE . 50851 1 28 . THR . 50851 1 29 . THR . 50851 1 30 . LYS . 50851 1 31 . GLU . 50851 1 32 . LEU . 50851 1 33 . GLY . 50851 1 34 . THR . 50851 1 35 . VAL . 50851 1 36 . MET . 50851 1 37 . ARG . 50851 1 38 . SER . 50851 1 39 . LEU . 50851 1 40 . GLY . 50851 1 41 . GLN . 50851 1 42 . ASN . 50851 1 43 . PRO . 50851 1 44 . THR . 50851 1 45 . GLU . 50851 1 46 . ALA . 50851 1 47 . GLU . 50851 1 48 . LEU . 50851 1 49 . GLN . 50851 1 50 . ASP . 50851 1 51 . MET . 50851 1 52 . ILE . 50851 1 53 . ASN . 50851 1 54 . GLU . 50851 1 55 . VAL . 50851 1 56 . ASP . 50851 1 57 . ALA . 50851 1 58 . ASP . 50851 1 59 . GLY . 50851 1 60 . ASN . 50851 1 61 . GLY . 50851 1 62 . THR . 50851 1 63 . ILE . 50851 1 64 . ASP . 50851 1 65 . PHE . 50851 1 66 . PRO . 50851 1 67 . GLU . 50851 1 68 . PHE . 50851 1 69 . LEU . 50851 1 70 . THR . 50851 1 71 . MET . 50851 1 72 . MET . 50851 1 73 . ALA . 50851 1 74 . ARG . 50851 1 75 . LYS . 50851 1 76 . MET . 50851 1 77 . LYS . 50851 1 78 . ASP . 50851 1 79 . THR . 50851 1 80 . ASP . 50851 1 81 . SER . 50851 1 82 . GLU . 50851 1 83 . GLU . 50851 1 84 . GLU . 50851 1 85 . ILE . 50851 1 86 . ARG . 50851 1 87 . GLU . 50851 1 88 . ALA . 50851 1 89 . PHE . 50851 1 90 . ARG . 50851 1 91 . VAL . 50851 1 92 . PHE . 50851 1 93 . ASP . 50851 1 94 . LYS . 50851 1 95 . ASP . 50851 1 96 . GLY . 50851 1 97 . ASN . 50851 1 98 . GLY . 50851 1 99 . TYR . 50851 1 100 . ILE . 50851 1 101 . SER . 50851 1 102 . ALA . 50851 1 103 . ALA . 50851 1 104 . GLU . 50851 1 105 . LEU . 50851 1 106 . ARG . 50851 1 107 . HIS . 50851 1 108 . VAL . 50851 1 109 . MET . 50851 1 110 . THR . 50851 1 111 . ASN . 50851 1 112 . LEU . 50851 1 113 . GLY . 50851 1 114 . GLU . 50851 1 115 . LYS . 50851 1 116 . LEU . 50851 1 117 . THR . 50851 1 118 . ASP . 50851 1 119 . GLU . 50851 1 120 . GLU . 50851 1 121 . VAL . 50851 1 122 . ASP . 50851 1 123 . GLU . 50851 1 124 . MET . 50851 1 125 . ILE . 50851 1 126 . ARG . 50851 1 127 . GLU . 50851 1 128 . ALA . 50851 1 129 . ASP . 50851 1 130 . ILE . 50851 1 131 . ASP . 50851 1 132 . GLY . 50851 1 133 . ASP . 50851 1 134 . GLY . 50851 1 135 . GLN . 50851 1 136 . VAL . 50851 1 137 . ASN . 50851 1 138 . TYR . 50851 1 139 . GLU . 50851 1 140 . GLU . 50851 1 141 . PHE . 50851 1 142 . VAL . 50851 1 143 . GLN . 50851 1 144 . MET . 50851 1 145 . MET . 50851 1 146 . THR . 50851 1 147 . ALA . 50851 1 148 . LYS . 50851 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 . ALA 1 1 50851 1 . ASP 2 2 50851 1 . GLN 3 3 50851 1 . LEU 4 4 50851 1 . THR 5 5 50851 1 . GLU 6 6 50851 1 . GLU 7 7 50851 1 . GLN 8 8 50851 1 . ILE 9 9 50851 1 . ALA 10 10 50851 1 . GLU 11 11 50851 1 . PHE 12 12 50851 1 . LYS 13 13 50851 1 . GLU 14 14 50851 1 . ALA 15 15 50851 1 . PHE 16 16 50851 1 . SER 17 17 50851 1 . LEU 18 18 50851 1 . PHE 19 19 50851 1 . ASP 20 20 50851 1 . LYS 21 21 50851 1 . ASP 22 22 50851 1 . GLY 23 23 50851 1 . ASP 24 24 50851 1 . GLY 25 25 50851 1 . THR 26 26 50851 1 . ILE 27 27 50851 1 . THR 28 28 50851 1 . THR 29 29 50851 1 . LYS 30 30 50851 1 . GLU 31 31 50851 1 . LEU 32 32 50851 1 . GLY 33 33 50851 1 . THR 34 34 50851 1 . VAL 35 35 50851 1 . MET 36 36 50851 1 . ARG 37 37 50851 1 . SER 38 38 50851 1 . LEU 39 39 50851 1 . GLY 40 40 50851 1 . GLN 41 41 50851 1 . ASN 42 42 50851 1 . PRO 43 43 50851 1 . THR 44 44 50851 1 . GLU 45 45 50851 1 . ALA 46 46 50851 1 . GLU 47 47 50851 1 . LEU 48 48 50851 1 . GLN 49 49 50851 1 . ASP 50 50 50851 1 . MET 51 51 50851 1 . ILE 52 52 50851 1 . ASN 53 53 50851 1 . GLU 54 54 50851 1 . VAL 55 55 50851 1 . ASP 56 56 50851 1 . ALA 57 57 50851 1 . ASP 58 58 50851 1 . GLY 59 59 50851 1 . ASN 60 60 50851 1 . GLY 61 61 50851 1 . THR 62 62 50851 1 . ILE 63 63 50851 1 . ASP 64 64 50851 1 . PHE 65 65 50851 1 . PRO 66 66 50851 1 . GLU 67 67 50851 1 . PHE 68 68 50851 1 . LEU 69 69 50851 1 . THR 70 70 50851 1 . MET 71 71 50851 1 . MET 72 72 50851 1 . ALA 73 73 50851 1 . ARG 74 74 50851 1 . LYS 75 75 50851 1 . MET 76 76 50851 1 . LYS 77 77 50851 1 . ASP 78 78 50851 1 . THR 79 79 50851 1 . ASP 80 80 50851 1 . SER 81 81 50851 1 . GLU 82 82 50851 1 . GLU 83 83 50851 1 . GLU 84 84 50851 1 . ILE 85 85 50851 1 . ARG 86 86 50851 1 . GLU 87 87 50851 1 . ALA 88 88 50851 1 . PHE 89 89 50851 1 . ARG 90 90 50851 1 . VAL 91 91 50851 1 . PHE 92 92 50851 1 . ASP 93 93 50851 1 . LYS 94 94 50851 1 . ASP 95 95 50851 1 . GLY 96 96 50851 1 . ASN 97 97 50851 1 . GLY 98 98 50851 1 . TYR 99 99 50851 1 . ILE 100 100 50851 1 . SER 101 101 50851 1 . ALA 102 102 50851 1 . ALA 103 103 50851 1 . GLU 104 104 50851 1 . LEU 105 105 50851 1 . ARG 106 106 50851 1 . HIS 107 107 50851 1 . VAL 108 108 50851 1 . MET 109 109 50851 1 . THR 110 110 50851 1 . ASN 111 111 50851 1 . LEU 112 112 50851 1 . GLY 113 113 50851 1 . GLU 114 114 50851 1 . LYS 115 115 50851 1 . LEU 116 116 50851 1 . THR 117 117 50851 1 . ASP 118 118 50851 1 . GLU 119 119 50851 1 . GLU 120 120 50851 1 . VAL 121 121 50851 1 . ASP 122 122 50851 1 . GLU 123 123 50851 1 . MET 124 124 50851 1 . ILE 125 125 50851 1 . ARG 126 126 50851 1 . GLU 127 127 50851 1 . ALA 128 128 50851 1 . ASP 129 129 50851 1 . ILE 130 130 50851 1 . ASP 131 131 50851 1 . GLY 132 132 50851 1 . ASP 133 133 50851 1 . GLY 134 134 50851 1 . GLN 135 135 50851 1 . VAL 136 136 50851 1 . ASN 137 137 50851 1 . TYR 138 138 50851 1 . GLU 139 139 50851 1 . GLU 140 140 50851 1 . PHE 141 141 50851 1 . VAL 142 142 50851 1 . GLN 143 143 50851 1 . MET 144 144 50851 1 . MET 145 145 50851 1 . THR 146 146 50851 1 . ALA 147 147 50851 1 . LYS 148 148 50851 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50851 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 50851 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 50851 2 MG 'Three letter code' 50851 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 1 MG $chem_comp_MG 50851 2 stop_ save_ save_entity_BP0 _Entity.Sf_category entity _Entity.Sf_framecode entity_BP0 _Entity.Entry_ID 50851 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_BP0 _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 ; EDLSSSYYRDYVKKILKKKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 218-237 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 50851 3 2 . ASP . 50851 3 3 . LEU . 50851 3 4 . SER . 50851 3 5 . SER . 50851 3 6 . SER . 50851 3 7 . TYR . 50851 3 8 . TYR . 50851 3 9 . ARG . 50851 3 10 . ASP . 50851 3 11 . TYR . 50851 3 12 . VAL . 50851 3 13 . LYS . 50851 3 14 . LYS . 50851 3 15 . ILE . 50851 3 16 . LEU . 50851 3 17 . LYS . 50851 3 18 . LYS . 50851 3 19 . LYS . 50851 3 20 . LYS . 50851 3 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 . GLU 1 1 50851 3 . ASP 2 2 50851 3 . LEU 3 3 50851 3 . SER 4 4 50851 3 . SER 5 5 50851 3 . SER 6 6 50851 3 . TYR 7 7 50851 3 . TYR 8 8 50851 3 . ARG 9 9 50851 3 . ASP 10 10 50851 3 . TYR 11 11 50851 3 . VAL 12 12 50851 3 . LYS 13 13 50851 3 . LYS 14 14 50851 3 . ILE 15 15 50851 3 . LEU 16 16 50851 3 . LYS 17 17 50851 3 . LYS 18 18 50851 3 . LYS 19 19 50851 3 . LYS 20 20 50851 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50851 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50851 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50851 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET24 . . . 50851 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50851 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 50851 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50851 MG [Mg++] SMILES CACTVS 3.341 50851 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50851 MG [Mg+2] SMILES ACDLabs 10.04 50851 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50851 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50851 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 50851 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50851 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50851 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50851 _Sample.ID 1 _Sample.Name Mg2+-CaM-BP0 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Calmodulin, [U-13C; U-15N], 0.2 mM; STRA6 BP0, 0.80 mM; HEPES 20 mM pH 7.4; sodium chloride 50 mM; EGTA 10 mM; magnesium chloride 20 mM; TCEP 0.5 mM. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _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 Calmodulin '[U-13C; U-15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 50851 1 2 'STRA6 BP0' 'natural abundance' . . 3 $entity_BP0 . . 0.8 . . mM . . . . 50851 1 3 'Magnesium ion' 'natural abundance' . . 2 $entity_MG . . 20 . . mM . . . . 50851 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 50851 _Sample_condition_list.ID 1 _Sample_condition_list.Name Mg2+-CaM-BP0 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 50851 1 pressure 1 . atm 50851 1 temperature 298 . K 50851 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50851 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50851 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 50851 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50851 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50851 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50851 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50851 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50851 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50851 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 H 1 TSP protons . . . . ppm 0.00 external indirect 1 . . . . . 50851 1 N 15 na nitrogen . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50851 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 50851 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Mg2+-CaM-BP0 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0 _Assigned_chem_shift_list.Chem_shift_13C_err 0 _Assigned_chem_shift_list.Chem_shift_15N_err 0 _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 '2D 1H-15N HSQC' . . . 50851 1 2 '2D 1H-15N HSQC' . . . 50851 1 3 '3D 1H-15N NOESY' . . . 50851 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50851 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLN H H 1 8.12 0 . 1 . . . . . 3 GLN H . 50851 1 2 . 1 . 1 3 3 GLN N N 15 119.37 0 . 1 . . . . . 3 GLN N . 50851 1 3 . 1 . 1 4 4 LEU H H 1 8.22 0 . 1 . . . . . 4 LEU H . 50851 1 4 . 1 . 1 4 4 LEU N N 15 122.71 0 . 1 . . . . . 4 LEU N . 50851 1 5 . 1 . 1 5 5 THR H H 1 8.66 0 . 1 . . . . . 5 THR H . 50851 1 6 . 1 . 1 5 5 THR N N 15 114.13 0 . 1 . . . . . 5 THR N . 50851 1 7 . 1 . 1 6 6 GLU H H 1 8.97 0 . 1 . . . . . 6 GLU H . 50851 1 8 . 1 . 1 6 6 GLU N N 15 121.33 0 . 1 . . . . . 6 GLU N . 50851 1 9 . 1 . 1 7 7 GLU H H 1 8.64 0 . 1 . . . . . 7 GLU H . 50851 1 10 . 1 . 1 7 7 GLU N N 15 120.34 0 . 1 . . . . . 7 GLU N . 50851 1 11 . 1 . 1 8 8 GLN H H 1 7.65 0 . 1 . . . . . 8 GLN H . 50851 1 12 . 1 . 1 8 8 GLN N N 15 121.40 0 . 1 . . . . . 8 GLN N . 50851 1 13 . 1 . 1 9 9 ILE H H 1 8.19 0 . 1 . . . . . 9 ILE H . 50851 1 14 . 1 . 1 9 9 ILE N N 15 119.46 0 . 1 . . . . . 9 ILE N . 50851 1 15 . 1 . 1 10 10 ALA H H 1 7.85 0 . 1 . . . . . 10 ALA H . 50851 1 16 . 1 . 1 10 10 ALA N N 15 121.13 0 . 1 . . . . . 10 ALA N . 50851 1 17 . 1 . 1 11 11 GLU H H 1 7.72 0 . 1 . . . . . 11 GLU H . 50851 1 18 . 1 . 1 11 11 GLU N N 15 121.18 0 . 1 . . . . . 11 GLU N . 50851 1 19 . 1 . 1 12 12 PHE H H 1 8.65 0 . 1 . . . . . 12 PHE H . 50851 1 20 . 1 . 1 12 12 PHE N N 15 121.21 0 . 1 . . . . . 12 PHE N . 50851 1 21 . 1 . 1 13 13 LYS H H 1 9.23 0 . 1 . . . . . 13 LYS H . 50851 1 22 . 1 . 1 13 13 LYS N N 15 122.77 0 . 1 . . . . . 13 LYS N . 50851 1 23 . 1 . 1 14 14 GLU H H 1 8.04 0 . 1 . . . . . 14 GLU H . 50851 1 24 . 1 . 1 14 14 GLU N N 15 121.51 0 . 1 . . . . . 14 GLU N . 50851 1 25 . 1 . 1 15 15 ALA H H 1 7.66 0 . 1 . . . . . 15 ALA H . 50851 1 26 . 1 . 1 15 15 ALA N N 15 121.98 0 . 1 . . . . . 15 ALA N . 50851 1 27 . 1 . 1 16 16 PHE H H 1 8.51 0 . 1 . . . . . 16 PHE H . 50851 1 28 . 1 . 1 16 16 PHE N N 15 118.55 0 . 1 . . . . . 16 PHE N . 50851 1 29 . 1 . 1 17 17 SER H H 1 8.46 0 . 1 . . . . . 17 SER H . 50851 1 30 . 1 . 1 17 17 SER N N 15 112.66 0 . 1 . . . . . 17 SER N . 50851 1 31 . 1 . 1 18 18 LEU H H 1 7.45 0 . 1 . . . . . 18 LEU H . 50851 1 32 . 1 . 1 18 18 LEU N N 15 122.12 0 . 1 . . . . . 18 LEU N . 50851 1 33 . 1 . 1 19 19 PHE H H 1 7.05 0 . 1 . . . . . 19 PHE H . 50851 1 34 . 1 . 1 19 19 PHE N N 15 114.79 0 . 1 . . . . . 19 PHE N . 50851 1 35 . 1 . 1 20 20 ASP H H 1 7.53 0 . 1 . . . . . 20 ASP H . 50851 1 36 . 1 . 1 20 20 ASP N N 15 123.24 0 . 1 . . . . . 20 ASP N . 50851 1 37 . 1 . 1 21 21 LYS H H 1 7.71 0 . 1 . . . . . 21 LYS H . 50851 1 38 . 1 . 1 21 21 LYS N N 15 123.83 0 . 1 . . . . . 21 LYS N . 50851 1 39 . 1 . 1 22 22 ASP H H 1 8.03 0 . 1 . . . . . 22 ASP H . 50851 1 40 . 1 . 1 22 22 ASP N N 15 115.19 0 . 1 . . . . . 22 ASP N . 50851 1 41 . 1 . 1 23 23 GLY H H 1 7.66 0 . 1 . . . . . 23 GLY H . 50851 1 42 . 1 . 1 23 23 GLY N N 15 109.58 0 . 1 . . . . . 23 GLY N . 50851 1 43 . 1 . 1 25 25 GLY H H 1 10.57 0 . 1 . . . . . 25 GLY H . 50851 1 44 . 1 . 1 25 25 GLY N N 15 115.09 0 . 1 . . . . . 25 GLY N . 50851 1 45 . 1 . 1 28 28 THR H H 1 8.25 0 . 1 . . . . . 28 THR H . 50851 1 46 . 1 . 1 28 28 THR N N 15 111.34 0 . 1 . . . . . 28 THR N . 50851 1 47 . 1 . 1 29 29 THR H H 1 8.17 0 . 1 . . . . . 29 THR H . 50851 1 48 . 1 . 1 29 29 THR N N 15 112.80 0 . 1 . . . . . 29 THR N . 50851 1 49 . 1 . 1 30 30 LYS H H 1 7.61 0 . 1 . . . . . 30 LYS H . 50851 1 50 . 1 . 1 30 30 LYS N N 15 120.40 0 . 1 . . . . . 30 LYS N . 50851 1 51 . 1 . 1 31 31 GLU H H 1 7.44 0 . 1 . . . . . 31 GLU H . 50851 1 52 . 1 . 1 31 31 GLU N N 15 118.96 0 . 1 . . . . . 31 GLU N . 50851 1 53 . 1 . 1 33 33 GLY H H 1 8.59 0 . 1 . . . . . 33 GLY H . 50851 1 54 . 1 . 1 33 33 GLY N N 15 106.74 0 . 1 . . . . . 33 GLY N . 50851 1 55 . 1 . 1 34 34 THR H H 1 7.43 0 . 1 . . . . . 34 THR H . 50851 1 56 . 1 . 1 34 34 THR N N 15 118.34 0 . 1 . . . . . 34 THR N . 50851 1 57 . 1 . 1 35 35 VAL H H 1 7.84 0 . 1 . . . . . 35 VAL H . 50851 1 58 . 1 . 1 35 35 VAL N N 15 123.80 0 . 1 . . . . . 35 VAL N . 50851 1 59 . 1 . 1 36 36 MET H H 1 8.31 0 . 1 . . . . . 36 MET H . 50851 1 60 . 1 . 1 36 36 MET N N 15 119.35 0 . 1 . . . . . 36 MET N . 50851 1 61 . 1 . 1 37 37 ARG H H 1 8.32 0 . 1 . . . . . 37 ARG H . 50851 1 62 . 1 . 1 37 37 ARG N N 15 120.43 0 . 1 . . . . . 37 ARG N . 50851 1 63 . 1 . 1 38 38 SER H H 1 8.00 0 . 1 . . . . . 38 SER H . 50851 1 64 . 1 . 1 38 38 SER N N 15 120.12 0 . 1 . . . . . 38 SER N . 50851 1 65 . 1 . 1 39 39 LEU H H 1 7.26 0 . 1 . . . . . 39 LEU H . 50851 1 66 . 1 . 1 39 39 LEU N N 15 121.94 0 . 1 . . . . . 39 LEU N . 50851 1 67 . 1 . 1 40 40 GLY H H 1 7.87 0 . 1 . . . . . 40 GLY H . 50851 1 68 . 1 . 1 40 40 GLY N N 15 108.28 0 . 1 . . . . . 40 GLY N . 50851 1 69 . 1 . 1 41 41 GLN H H 1 7.71 0 . 1 . . . . . 41 GLN H . 50851 1 70 . 1 . 1 41 41 GLN N N 15 118.93 0 . 1 . . . . . 41 GLN N . 50851 1 71 . 1 . 1 42 42 ASN H H 1 8.58 0 . 1 . . . . . 42 ASN H . 50851 1 72 . 1 . 1 42 42 ASN N N 15 117.71 0 . 1 . . . . . 42 ASN N . 50851 1 73 . 1 . 1 44 44 THR H H 1 8.68 0 . 1 . . . . . 44 THR H . 50851 1 74 . 1 . 1 44 44 THR N N 15 113.74 0 . 1 . . . . . 44 THR N . 50851 1 75 . 1 . 1 45 45 GLU H H 1 8.80 0 . 1 . . . . . 45 GLU H . 50851 1 76 . 1 . 1 45 45 GLU N N 15 121.66 0 . 1 . . . . . 45 GLU N . 50851 1 77 . 1 . 1 46 46 ALA H H 1 8.27 0 . 1 . . . . . 46 ALA H . 50851 1 78 . 1 . 1 46 46 ALA N N 15 121.99 0 . 1 . . . . . 46 ALA N . 50851 1 79 . 1 . 1 47 47 GLU H H 1 7.67 0 . 1 . . . . . 47 GLU H . 50851 1 80 . 1 . 1 47 47 GLU N N 15 120.09 0 . 1 . . . . . 47 GLU N . 50851 1 81 . 1 . 1 48 48 LEU H H 1 8.31 0 . 1 . . . . . 48 LEU H . 50851 1 82 . 1 . 1 48 48 LEU N N 15 121.22 0 . 1 . . . . . 48 LEU N . 50851 1 83 . 1 . 1 49 49 GLN H H 1 8.02 0 . 1 . . . . . 49 GLN H . 50851 1 84 . 1 . 1 49 49 GLN N N 15 118.60 0 . 1 . . . . . 49 GLN N . 50851 1 85 . 1 . 1 50 50 ASP H H 1 7.77 0 . 1 . . . . . 50 ASP H . 50851 1 86 . 1 . 1 50 50 ASP N N 15 120.08 0 . 1 . . . . . 50 ASP N . 50851 1 87 . 1 . 1 51 51 MET H H 1 7.90 0 . 1 . . . . . 51 MET H . 50851 1 88 . 1 . 1 51 51 MET N N 15 120.19 0 . 1 . . . . . 51 MET N . 50851 1 89 . 1 . 1 52 52 ILE H H 1 8.26 0 . 1 . . . . . 52 ILE H . 50851 1 90 . 1 . 1 52 52 ILE N N 15 120.46 0 . 1 . . . . . 52 ILE N . 50851 1 91 . 1 . 1 53 53 ASN H H 1 8.28 0 . 1 . . . . . 53 ASN H . 50851 1 92 . 1 . 1 53 53 ASN N N 15 118.50 0 . 1 . . . . . 53 ASN N . 50851 1 93 . 1 . 1 54 54 GLU H H 1 7.44 0 . 1 . . . . . 54 GLU H . 50851 1 94 . 1 . 1 54 54 GLU N N 15 118.08 0 . 1 . . . . . 54 GLU N . 50851 1 95 . 1 . 1 55 55 VAL H H 1 7.58 0 . 1 . . . . . 55 VAL H . 50851 1 96 . 1 . 1 55 55 VAL N N 15 113.41 0 . 1 . . . . . 55 VAL N . 50851 1 97 . 1 . 1 56 56 ASP H H 1 8.37 0 . 1 . . . . . 56 ASP H . 50851 1 98 . 1 . 1 56 56 ASP N N 15 123.69 0 . 1 . . . . . 56 ASP N . 50851 1 99 . 1 . 1 58 58 ASP H H 1 8.23 0 . 1 . . . . . 58 ASP H . 50851 1 100 . 1 . 1 58 58 ASP N N 15 114.77 0 . 1 . . . . . 58 ASP N . 50851 1 101 . 1 . 1 59 59 GLY H H 1 7.78 0 . 1 . . . . . 59 GLY H . 50851 1 102 . 1 . 1 59 59 GLY N N 15 109.63 0 . 1 . . . . . 59 GLY N . 50851 1 103 . 1 . 1 61 61 GLY H H 1 10.34 0 . 1 . . . . . 61 GLY H . 50851 1 104 . 1 . 1 61 61 GLY N N 15 112.72 0 . 1 . . . . . 61 GLY N . 50851 1 105 . 1 . 1 62 62 THR H H 1 7.39 0 . 1 . . . . . 62 THR H . 50851 1 106 . 1 . 1 62 62 THR N N 15 109.80 0 . 1 . . . . . 62 THR N . 50851 1 107 . 1 . 1 65 65 PHE H H 1 8.60 0 . 1 . . . . . 65 PHE H . 50851 1 108 . 1 . 1 65 65 PHE N N 15 119.74 0 . 1 . . . . . 65 PHE N . 50851 1 109 . 1 . 1 67 67 GLU H H 1 7.96 0 . 1 . . . . . 67 GLU H . 50851 1 110 . 1 . 1 67 67 GLU N N 15 118.69 0 . 1 . . . . . 67 GLU N . 50851 1 111 . 1 . 1 68 68 PHE H H 1 8.37 0 . 1 . . . . . 68 PHE H . 50851 1 112 . 1 . 1 68 68 PHE N N 15 123.17 0 . 1 . . . . . 68 PHE N . 50851 1 113 . 1 . 1 69 69 LEU H H 1 8.38 0 . 1 . . . . . 69 LEU H . 50851 1 114 . 1 . 1 69 69 LEU N N 15 119.84 0 . 1 . . . . . 69 LEU N . 50851 1 115 . 1 . 1 70 70 THR H H 1 7.68 0 . 1 . . . . . 70 THR H . 50851 1 116 . 1 . 1 70 70 THR N N 15 116.54 0 . 1 . . . . . 70 THR N . 50851 1 117 . 1 . 1 71 71 MET H H 1 7.66 0 . 1 . . . . . 71 MET H . 50851 1 118 . 1 . 1 71 71 MET N N 15 122.02 0 . 1 . . . . . 71 MET N . 50851 1 119 . 1 . 1 72 72 MET H H 1 7.96 0 . 1 . . . . . 72 MET H . 50851 1 120 . 1 . 1 72 72 MET N N 15 118.59 0 . 1 . . . . . 72 MET N . 50851 1 121 . 1 . 1 73 73 ALA H H 1 8.28 0 . 1 . . . . . 73 ALA H . 50851 1 122 . 1 . 1 73 73 ALA N N 15 122.40 0 . 1 . . . . . 73 ALA N . 50851 1 123 . 1 . 1 74 74 ARG H H 1 7.44 0 . 1 . . . . . 74 ARG H . 50851 1 124 . 1 . 1 74 74 ARG N N 15 117.90 0 . 1 . . . . . 74 ARG N . 50851 1 125 . 1 . 1 75 75 LYS H H 1 7.68 0 . 1 . . . . . 75 LYS H . 50851 1 126 . 1 . 1 75 75 LYS N N 15 119.42 0 . 1 . . . . . 75 LYS N . 50851 1 127 . 1 . 1 76 76 MET H H 1 7.91 0 . 1 . . . . . 76 MET H . 50851 1 128 . 1 . 1 76 76 MET N N 15 118.73 0 . 1 . . . . . 76 MET N . 50851 1 129 . 1 . 1 77 77 LYS H H 1 7.65 0 . 1 . . . . . 77 LYS H . 50851 1 130 . 1 . 1 77 77 LYS N N 15 121.38 0 . 1 . . . . . 77 LYS N . 50851 1 131 . 1 . 1 78 78 ASP H H 1 8.19 0 . 1 . . . . . 78 ASP H . 50851 1 132 . 1 . 1 78 78 ASP N N 15 122.49 0 . 1 . . . . . 78 ASP N . 50851 1 133 . 1 . 1 79 79 THR H H 1 8.04 0 . 1 . . . . . 79 THR H . 50851 1 134 . 1 . 1 79 79 THR N N 15 115.94 0 . 1 . . . . . 79 THR N . 50851 1 135 . 1 . 1 80 80 ASP H H 1 8.37 0 . 1 . . . . . 80 ASP H . 50851 1 136 . 1 . 1 80 80 ASP N N 15 124.21 0 . 1 . . . . . 80 ASP N . 50851 1 137 . 1 . 1 81 81 SER H H 1 8.38 0 . 1 . . . . . 81 SER H . 50851 1 138 . 1 . 1 81 81 SER N N 15 118.18 0 . 1 . . . . . 81 SER N . 50851 1 139 . 1 . 1 82 82 GLU H H 1 8.34 0 . 1 . . . . . 82 GLU H . 50851 1 140 . 1 . 1 82 82 GLU N N 15 123.00 0 . 1 . . . . . 82 GLU N . 50851 1 141 . 1 . 1 85 85 ILE H H 1 7.88 0 . 1 . . . . . 85 ILE H . 50851 1 142 . 1 . 1 85 85 ILE N N 15 121.43 0 . 1 . . . . . 85 ILE N . 50851 1 143 . 1 . 1 92 92 PHE H H 1 7.24 0 . 1 . . . . . 92 PHE H . 50851 1 144 . 1 . 1 92 92 PHE N N 15 116.75 0 . 1 . . . . . 92 PHE N . 50851 1 145 . 1 . 1 93 93 ASP H H 1 7.81 0 . 1 . . . . . 93 ASP H . 50851 1 146 . 1 . 1 93 93 ASP N N 15 122.05 0 . 1 . . . . . 93 ASP N . 50851 1 147 . 1 . 1 94 94 LYS H H 1 7.82 0 . 1 . . . . . 94 LYS H . 50851 1 148 . 1 . 1 94 94 LYS N N 15 126.29 0 . 1 . . . . . 94 LYS N . 50851 1 149 . 1 . 1 95 95 ASP H H 1 8.28 0 . 1 . . . . . 95 ASP H . 50851 1 150 . 1 . 1 95 95 ASP N N 15 121.53 0 . 1 . . . . . 95 ASP N . 50851 1 151 . 1 . 1 103 103 ALA H H 1 8.13 0 . 1 . . . . . 103 ALA H . 50851 1 152 . 1 . 1 103 103 ALA N N 15 119.97 0 . 1 . . . . . 103 ALA N . 50851 1 153 . 1 . 1 109 109 MET H H 1 8.20 0 . 1 . . . . . 109 MET H . 50851 1 154 . 1 . 1 109 109 MET N N 15 116.28 0 . 1 . . . . . 109 MET N . 50851 1 155 . 1 . 1 110 110 THR H H 1 7.91 0 . 1 . . . . . 110 THR H . 50851 1 156 . 1 . 1 110 110 THR N N 15 111.84 0 . 1 . . . . . 110 THR N . 50851 1 157 . 1 . 1 111 111 ASN H H 1 8.23 0 . 1 . . . . . 111 ASN H . 50851 1 158 . 1 . 1 111 111 ASN N N 15 121.47 0 . 1 . . . . . 111 ASN N . 50851 1 159 . 1 . 1 112 112 LEU H H 1 7.66 0 . 1 . . . . . 112 LEU H . 50851 1 160 . 1 . 1 112 112 LEU N N 15 120.78 0 . 1 . . . . . 112 LEU N . 50851 1 161 . 1 . 1 113 113 GLY H H 1 8.12 0 . 1 . . . . . 113 GLY H . 50851 1 162 . 1 . 1 113 113 GLY N N 15 108.66 0 . 1 . . . . . 113 GLY N . 50851 1 163 . 1 . 1 114 114 GLU H H 1 8.04 0 . 1 . . . . . 114 GLU H . 50851 1 164 . 1 . 1 114 114 GLU N N 15 121.45 0 . 1 . . . . . 114 GLU N . 50851 1 165 . 1 . 1 115 115 LYS H H 1 8.09 0 . 1 . . . . . 115 LYS H . 50851 1 166 . 1 . 1 115 115 LYS N N 15 121.32 0 . 1 . . . . . 115 LYS N . 50851 1 167 . 1 . 1 117 117 THR H H 1 9.01 0 . 1 . . . . . 117 THR H . 50851 1 168 . 1 . 1 117 117 THR N N 15 115.45 0 . 1 . . . . . 117 THR N . 50851 1 169 . 1 . 1 118 118 ASP H H 1 8.76 0 . 1 . . . . . 118 ASP H . 50851 1 170 . 1 . 1 118 118 ASP N N 15 122.15 0 . 1 . . . . . 118 ASP N . 50851 1 171 . 1 . 1 119 119 GLU H H 1 8.54 0 . 1 . . . . . 119 GLU H . 50851 1 172 . 1 . 1 119 119 GLU N N 15 119.10 0 . 1 . . . . . 119 GLU N . 50851 1 173 . 1 . 1 120 120 GLU H H 1 7.72 0 . 1 . . . . . 120 GLU H . 50851 1 174 . 1 . 1 120 120 GLU N N 15 121.53 0 . 1 . . . . . 120 GLU N . 50851 1 175 . 1 . 1 121 121 VAL H H 1 8.08 0 . 1 . . . . . 121 VAL H . 50851 1 176 . 1 . 1 121 121 VAL N N 15 121.68 0 . 1 . . . . . 121 VAL N . 50851 1 177 . 1 . 1 122 122 ASP H H 1 8.21 0 . 1 . . . . . 122 ASP H . 50851 1 178 . 1 . 1 122 122 ASP N N 15 121.34 0 . 1 . . . . . 122 ASP N . 50851 1 179 . 1 . 1 123 123 GLU H H 1 7.77 0 . 1 . . . . . 123 GLU H . 50851 1 180 . 1 . 1 123 123 GLU N N 15 120.09 0 . 1 . . . . . 123 GLU N . 50851 1 181 . 1 . 1 124 124 MET H H 1 7.82 0 . 1 . . . . . 124 MET H . 50851 1 182 . 1 . 1 124 124 MET N N 15 120.39 0 . 1 . . . . . 124 MET N . 50851 1 183 . 1 . 1 125 125 ILE H H 1 8.24 0 . 1 . . . . . 125 ILE H . 50851 1 184 . 1 . 1 125 125 ILE N N 15 119.83 0 . 1 . . . . . 125 ILE N . 50851 1 185 . 1 . 1 126 126 ARG H H 1 7.80 0 . 1 . . . . . 126 ARG H . 50851 1 186 . 1 . 1 126 126 ARG N N 15 119.84 0 . 1 . . . . . 126 ARG N . 50851 1 187 . 1 . 1 127 127 GLU H H 1 7.74 0 . 1 . . . . . 127 GLU H . 50851 1 188 . 1 . 1 127 127 GLU N N 15 117.14 0 . 1 . . . . . 127 GLU N . 50851 1 189 . 1 . 1 133 133 ASP H H 1 8.23 0 . 1 . . . . . 133 ASP H . 50851 1 190 . 1 . 1 133 133 ASP N N 15 119.38 0 . 1 . . . . . 133 ASP N . 50851 1 191 . 1 . 1 137 137 ASN H H 1 8.65 0 . 1 . . . . . 137 ASN H . 50851 1 192 . 1 . 1 137 137 ASN N N 15 126.05 0 . 1 . . . . . 137 ASN N . 50851 1 193 . 1 . 1 146 146 THR H H 1 7.57 0 . 1 . . . . . 146 THR H . 50851 1 194 . 1 . 1 146 146 THR N N 15 111.43 0 . 1 . . . . . 146 THR N . 50851 1 195 . 1 . 1 147 147 ALA H H 1 7.71 0 . 1 . . . . . 147 ALA H . 50851 1 196 . 1 . 1 147 147 ALA N N 15 126.62 0 . 1 . . . . . 147 ALA N . 50851 1 197 . 1 . 1 148 148 LYS H H 1 7.72 0 . 1 . . . . . 148 LYS H . 50851 1 198 . 1 . 1 148 148 LYS N N 15 126.61 0 . 1 . . . . . 148 LYS N . 50851 1 stop_ save_