data_51530 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51530 _Entry.Title ; Relaxation parameters of calcium loaded human calmodulin in complex with the antagonist calmidazolium at pH 7.0 and 37degC (600 MHz) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-23 _Entry.Accession_date 2022-07-23 _Entry.Last_release_date 2022-07-25 _Entry.Original_release_date 2022-07-25 _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 . _Entry.Generated_software_label . _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 Irene Pitard . . . . 51530 2 Daniel Ladant . . . . 51530 3 Alexandre Chenal . . . . 51530 4 'J. Inaki' Guijarro . . . 0000-0002-3826-5245 51530 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut Pasteur' . 51530 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 51530 heteronucl_T1_relaxation 1 51530 heteronucl_T2_relaxation 1 51530 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 110 51530 'T2 relaxation values' 110 51530 'heteronuclear NOE values' 114 51530 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-11-07 2022-07-23 update BMRB 'update entry citation' 51530 1 . . 2022-07-28 2022-07-23 original author 'original release' 51530 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51526 'calcium-loaded calmodulin chemical shifts' 51530 BMRB 51527 'Calcium-loaded human calmodulin in complex with the antagonist calmidazolium - backbone chemical shifts' 51530 BMRB 51529 'Relaxation parameters of calcium loaded calmodulin' 51530 PDB 7PSZ 'Crystal structure of calcium-loaded human calmodulin in complex with the antagonist calmidazolium' 51530 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51530 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35945584 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dynamics and structural changes of calmodulin upon interaction with the antagonist calmidazolium ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Biol.' _Citation.Journal_name_full 'BMC biology' _Citation.Journal_volume 20 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1741-7007 _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 176 _Citation.Page_last 176 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Corentin Leger . . . . 51530 1 2 Irene Pitard . . . . 51530 1 3 Mirko Sadi . . . . 51530 1 4 Nicolas Carvalho . . . . 51530 1 5 Sebastien Brier . . . . 51530 1 6 Ariel Mechaly . . . . 51530 1 7 Dorothee Raoux-Barbot . . . . 51530 1 8 Maryline Davi . . . . 51530 1 9 Sylviane Hoos . . . . 51530 1 10 Patrick Weber . . . . 51530 1 11 Patrice Vachette . . . . 51530 1 12 Dominique Durand . . . . 51530 1 13 Ahmed Haouz . . . . 51530 1 14 'J. Inaki' Guijarro . . . . 51530 1 15 Daniel Ladant . . . . 51530 1 16 Alexandre Chenal . . . . 51530 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antagonist 51530 1 calmidazolium 51530 1 'conformational changes' 51530 1 dynamics 51530 1 holo-CaM 51530 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51530 _Assembly.ID 1 _Assembly.Name 'Calcium loaded calmodulin in complex with calmidazolium' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 4 _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 holo-calmodulin 1 $entity_1 . . yes native no yes . . . 51530 1 2 'calcium, 1' 2 $entity_CA . . no native no no . . . 51530 1 3 'calcium, 2' 2 $entity_CA . . no native no no . . . 51530 1 4 'calcium, 3' 2 $entity_CA . . no native no no . . . 51530 1 5 'calcium, 4' 2 $entity_CA . . no native no no . . . 51530 1 6 calmidazolium 3 $entity_3 . . no native no no . . . 51530 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 7PSZ . . X-ray . . . 51530 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Slow exchange' 51530 1 2 1 3 'Slow to Intermediate exchange' 51530 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Calmodulin mediates the control of a large number of enzymes, ion channels, aquaporins and other proteins through calcium-binding. Interaction with the antagonist calmidazolium inhibits calmodulin functions ; 51530 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51530 _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 . _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 16706.48 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP 'p0-dp23 - CALM1_HUMAN' . CaM . . . . . . . . . . . . . . 51530 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Calmodulin mediates the control of a large number of enzymes, ion channels, aquaporins and other proteins through calcium-binding ; 51530 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 . ALA . 51530 1 2 . ASP . 51530 1 3 . GLN . 51530 1 4 . LEU . 51530 1 5 . THR . 51530 1 6 . GLU . 51530 1 7 . GLU . 51530 1 8 . GLN . 51530 1 9 . ILE . 51530 1 10 . ALA . 51530 1 11 . GLU . 51530 1 12 . PHE . 51530 1 13 . LYS . 51530 1 14 . GLU . 51530 1 15 . ALA . 51530 1 16 . PHE . 51530 1 17 . SER . 51530 1 18 . LEU . 51530 1 19 . PHE . 51530 1 20 . ASP . 51530 1 21 . LYS . 51530 1 22 . ASP . 51530 1 23 . GLY . 51530 1 24 . ASP . 51530 1 25 . GLY . 51530 1 26 . THR . 51530 1 27 . ILE . 51530 1 28 . THR . 51530 1 29 . THR . 51530 1 30 . LYS . 51530 1 31 . GLU . 51530 1 32 . LEU . 51530 1 33 . GLY . 51530 1 34 . THR . 51530 1 35 . VAL . 51530 1 36 . MET . 51530 1 37 . ARG . 51530 1 38 . SER . 51530 1 39 . LEU . 51530 1 40 . GLY . 51530 1 41 . GLN . 51530 1 42 . ASN . 51530 1 43 . PRO . 51530 1 44 . THR . 51530 1 45 . GLU . 51530 1 46 . ALA . 51530 1 47 . GLU . 51530 1 48 . LEU . 51530 1 49 . GLN . 51530 1 50 . ASP . 51530 1 51 . MET . 51530 1 52 . ILE . 51530 1 53 . ASN . 51530 1 54 . GLU . 51530 1 55 . VAL . 51530 1 56 . ASP . 51530 1 57 . ALA . 51530 1 58 . ASP . 51530 1 59 . GLY . 51530 1 60 . ASN . 51530 1 61 . GLY . 51530 1 62 . THR . 51530 1 63 . ILE . 51530 1 64 . ASP . 51530 1 65 . PHE . 51530 1 66 . PRO . 51530 1 67 . GLU . 51530 1 68 . PHE . 51530 1 69 . LEU . 51530 1 70 . THR . 51530 1 71 . MET . 51530 1 72 . MET . 51530 1 73 . ALA . 51530 1 74 . ARG . 51530 1 75 . LYS . 51530 1 76 . MET . 51530 1 77 . LYS . 51530 1 78 . ASP . 51530 1 79 . THR . 51530 1 80 . ASP . 51530 1 81 . SER . 51530 1 82 . GLU . 51530 1 83 . GLU . 51530 1 84 . GLU . 51530 1 85 . ILE . 51530 1 86 . ARG . 51530 1 87 . GLU . 51530 1 88 . ALA . 51530 1 89 . PHE . 51530 1 90 . ARG . 51530 1 91 . VAL . 51530 1 92 . PHE . 51530 1 93 . ASP . 51530 1 94 . LYS . 51530 1 95 . ASP . 51530 1 96 . GLY . 51530 1 97 . ASN . 51530 1 98 . GLY . 51530 1 99 . TYR . 51530 1 100 . ILE . 51530 1 101 . SER . 51530 1 102 . ALA . 51530 1 103 . ALA . 51530 1 104 . GLU . 51530 1 105 . LEU . 51530 1 106 . ARG . 51530 1 107 . HIS . 51530 1 108 . VAL . 51530 1 109 . MET . 51530 1 110 . THR . 51530 1 111 . ASN . 51530 1 112 . LEU . 51530 1 113 . GLY . 51530 1 114 . GLU . 51530 1 115 . LYS . 51530 1 116 . LEU . 51530 1 117 . THR . 51530 1 118 . ASP . 51530 1 119 . GLU . 51530 1 120 . GLU . 51530 1 121 . VAL . 51530 1 122 . ASP . 51530 1 123 . GLU . 51530 1 124 . MET . 51530 1 125 . ILE . 51530 1 126 . ARG . 51530 1 127 . GLU . 51530 1 128 . ALA . 51530 1 129 . ASP . 51530 1 130 . ILE . 51530 1 131 . ASP . 51530 1 132 . GLY . 51530 1 133 . ASP . 51530 1 134 . GLY . 51530 1 135 . GLN . 51530 1 136 . VAL . 51530 1 137 . ASN . 51530 1 138 . TYR . 51530 1 139 . GLU . 51530 1 140 . GLU . 51530 1 141 . PHE . 51530 1 142 . VAL . 51530 1 143 . GLN . 51530 1 144 . MET . 51530 1 145 . MET . 51530 1 146 . THR . 51530 1 147 . ALA . 51530 1 148 . LYS . 51530 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 51530 1 . ASP 2 2 51530 1 . GLN 3 3 51530 1 . LEU 4 4 51530 1 . THR 5 5 51530 1 . GLU 6 6 51530 1 . GLU 7 7 51530 1 . GLN 8 8 51530 1 . ILE 9 9 51530 1 . ALA 10 10 51530 1 . GLU 11 11 51530 1 . PHE 12 12 51530 1 . LYS 13 13 51530 1 . GLU 14 14 51530 1 . ALA 15 15 51530 1 . PHE 16 16 51530 1 . SER 17 17 51530 1 . LEU 18 18 51530 1 . PHE 19 19 51530 1 . ASP 20 20 51530 1 . LYS 21 21 51530 1 . ASP 22 22 51530 1 . GLY 23 23 51530 1 . ASP 24 24 51530 1 . GLY 25 25 51530 1 . THR 26 26 51530 1 . ILE 27 27 51530 1 . THR 28 28 51530 1 . THR 29 29 51530 1 . LYS 30 30 51530 1 . GLU 31 31 51530 1 . LEU 32 32 51530 1 . GLY 33 33 51530 1 . THR 34 34 51530 1 . VAL 35 35 51530 1 . MET 36 36 51530 1 . ARG 37 37 51530 1 . SER 38 38 51530 1 . LEU 39 39 51530 1 . GLY 40 40 51530 1 . GLN 41 41 51530 1 . ASN 42 42 51530 1 . PRO 43 43 51530 1 . THR 44 44 51530 1 . GLU 45 45 51530 1 . ALA 46 46 51530 1 . GLU 47 47 51530 1 . LEU 48 48 51530 1 . GLN 49 49 51530 1 . ASP 50 50 51530 1 . MET 51 51 51530 1 . ILE 52 52 51530 1 . ASN 53 53 51530 1 . GLU 54 54 51530 1 . VAL 55 55 51530 1 . ASP 56 56 51530 1 . ALA 57 57 51530 1 . ASP 58 58 51530 1 . GLY 59 59 51530 1 . ASN 60 60 51530 1 . GLY 61 61 51530 1 . THR 62 62 51530 1 . ILE 63 63 51530 1 . ASP 64 64 51530 1 . PHE 65 65 51530 1 . PRO 66 66 51530 1 . GLU 67 67 51530 1 . PHE 68 68 51530 1 . LEU 69 69 51530 1 . THR 70 70 51530 1 . MET 71 71 51530 1 . MET 72 72 51530 1 . ALA 73 73 51530 1 . ARG 74 74 51530 1 . LYS 75 75 51530 1 . MET 76 76 51530 1 . LYS 77 77 51530 1 . ASP 78 78 51530 1 . THR 79 79 51530 1 . ASP 80 80 51530 1 . SER 81 81 51530 1 . GLU 82 82 51530 1 . GLU 83 83 51530 1 . GLU 84 84 51530 1 . ILE 85 85 51530 1 . ARG 86 86 51530 1 . GLU 87 87 51530 1 . ALA 88 88 51530 1 . PHE 89 89 51530 1 . ARG 90 90 51530 1 . VAL 91 91 51530 1 . PHE 92 92 51530 1 . ASP 93 93 51530 1 . LYS 94 94 51530 1 . ASP 95 95 51530 1 . GLY 96 96 51530 1 . ASN 97 97 51530 1 . GLY 98 98 51530 1 . TYR 99 99 51530 1 . ILE 100 100 51530 1 . SER 101 101 51530 1 . ALA 102 102 51530 1 . ALA 103 103 51530 1 . GLU 104 104 51530 1 . LEU 105 105 51530 1 . ARG 106 106 51530 1 . HIS 107 107 51530 1 . VAL 108 108 51530 1 . MET 109 109 51530 1 . THR 110 110 51530 1 . ASN 111 111 51530 1 . LEU 112 112 51530 1 . GLY 113 113 51530 1 . GLU 114 114 51530 1 . LYS 115 115 51530 1 . LEU 116 116 51530 1 . THR 117 117 51530 1 . ASP 118 118 51530 1 . GLU 119 119 51530 1 . GLU 120 120 51530 1 . VAL 121 121 51530 1 . ASP 122 122 51530 1 . GLU 123 123 51530 1 . MET 124 124 51530 1 . ILE 125 125 51530 1 . ARG 126 126 51530 1 . GLU 127 127 51530 1 . ALA 128 128 51530 1 . ASP 129 129 51530 1 . ILE 130 130 51530 1 . ASP 131 131 51530 1 . GLY 132 132 51530 1 . ASP 133 133 51530 1 . GLY 134 134 51530 1 . GLN 135 135 51530 1 . VAL 136 136 51530 1 . ASN 137 137 51530 1 . TYR 138 138 51530 1 . GLU 139 139 51530 1 . GLU 140 140 51530 1 . PHE 141 141 51530 1 . VAL 142 142 51530 1 . GLN 143 143 51530 1 . MET 144 144 51530 1 . MET 145 145 51530 1 . THR 146 146 51530 1 . ALA 147 147 51530 1 . LYS 148 148 51530 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 51530 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 40.078 _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 'CALCIUM ION' BMRB 51530 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 51530 2 CA 'Three letter code' 51530 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 CA $chem_comp_CA 51530 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51530 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _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 no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'calmidazolium is a calmodulin antagonist' 51530 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 51530 _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 . . . . . . . . . . . . . 51530 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 51530 _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 . . . plasmid . . unknown . . . 51530 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 51530 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _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/Ca/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 Ca _Chem_comp.Formula_weight 40.078 _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 51530 CA InChI=1S/Ca/q+2 InChI InChI 1.03 51530 CA [Ca++] SMILES CACTVS 3.341 51530 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 51530 CA [Ca+2] SMILES ACDLabs 10.04 51530 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 51530 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51530 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 51530 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51530 CA 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 CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51530 CA stop_ save_ save_chem_comp_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2 _Chem_comp.Entry_ID 51530 _Chem_comp.ID 2 _Chem_comp.Provenance . _Chem_comp.Name calmidazolium _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 1+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C31H23Cl6N2O+ _Chem_comp.Formula_weight 652.2 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51530 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.265 . . mM . . . . 51530 1 2 calcium 'natural abundance' . . . . . . 2 . . mM . . . . 51530 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51530 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51530 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51530 1 6 DMSO-d6 '[U-98% 2H]' . . . . . . 4 . . % . . . . 51530 1 7 calmidazolium 'natural abundance' . . . . . . 0.265 . . mM . . . . 51530 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 51530 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 'ionic strength' 128 . mM 51530 1 pH 7 . pH 51530 1 pressure 1 . atm 51530 1 temperature 310.15 . K 51530 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51530 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version 5.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 51530 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51530 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51530 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51530 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 600 MHz' _NMR_spectrometer.Details 'Equipped with a triple cryogenically-cooled probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51530 _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 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51530 1 2 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51530 1 3 '1H-15N heteronoe' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51530 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 51530 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '37degC pH 7.0' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51530 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51530 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51530 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51530 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name '1H-15N heteronuclear nOes of calcium loaded human calmodulin in complex with the antagonist calmidazolium' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 599.3928 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '1H-15N heteronoe' . . . 51530 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 51530 1 2 $software_2 . . 51530 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLN N N 15 . 1 1 3 3 GLN H H 1 -0.488 0.150 . . . . . . . . . . 51530 1 2 . 1 1 4 4 LEU N N 15 . 1 1 4 4 LEU H H 1 0.313 0.027 . . . . . . . . . . 51530 1 3 . 1 1 5 5 THR N N 15 . 1 1 5 5 THR H H 1 0.750 0.058 . . . . . . . . . . 51530 1 4 . 1 1 6 6 GLU N N 15 . 1 1 6 6 GLU H H 1 0.748 0.046 . . . . . . . . . . 51530 1 5 . 1 1 7 7 GLU N N 15 . 1 1 7 7 GLU H H 1 0.820 0.033 . . . . . . . . . . 51530 1 6 . 1 1 9 9 ILE N N 15 . 1 1 9 9 ILE H H 1 0.792 0.070 . . . . . . . . . . 51530 1 7 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.795 0.041 . . . . . . . . . . 51530 1 8 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.795 0.044 . . . . . . . . . . 51530 1 9 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.831 0.067 . . . . . . . . . . 51530 1 10 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.737 0.053 . . . . . . . . . . 51530 1 11 . 1 1 17 17 SER N N 15 . 1 1 17 17 SER H H 1 0.828 0.099 . . . . . . . . . . 51530 1 12 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.800 0.046 . . . . . . . . . . 51530 1 13 . 1 1 19 19 PHE N N 15 . 1 1 19 19 PHE H H 1 0.787 0.114 . . . . . . . . . . 51530 1 14 . 1 1 20 20 ASP N N 15 . 1 1 20 20 ASP H H 1 0.742 0.049 . . . . . . . . . . 51530 1 15 . 1 1 21 21 LYS N N 15 . 1 1 21 21 LYS H H 1 0.679 0.052 . . . . . . . . . . 51530 1 16 . 1 1 22 22 ASP N N 15 . 1 1 22 22 ASP H H 1 0.824 0.036 . . . . . . . . . . 51530 1 17 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.860 0.035 . . . . . . . . . . 51530 1 18 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.826 0.029 . . . . . . . . . . 51530 1 19 . 1 1 25 25 GLY N N 15 . 1 1 25 25 GLY H H 1 0.797 0.037 . . . . . . . . . . 51530 1 20 . 1 1 26 26 THR N N 15 . 1 1 26 26 THR H H 1 0.793 0.035 . . . . . . . . . . 51530 1 21 . 1 1 27 27 ILE N N 15 . 1 1 27 27 ILE H H 1 0.792 0.052 . . . . . . . . . . 51530 1 22 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 0.838 0.049 . . . . . . . . . . 51530 1 23 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.779 0.063 . . . . . . . . . . 51530 1 24 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.733 0.074 . . . . . . . . . . 51530 1 25 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.895 0.076 . . . . . . . . . . 51530 1 26 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.796 0.047 . . . . . . . . . . 51530 1 27 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.894 0.051 . . . . . . . . . . 51530 1 28 . 1 1 34 34 THR N N 15 . 1 1 34 34 THR H H 1 0.806 0.027 . . . . . . . . . . 51530 1 29 . 1 1 35 35 VAL N N 15 . 1 1 35 35 VAL H H 1 0.718 0.041 . . . . . . . . . . 51530 1 30 . 1 1 36 36 MET N N 15 . 1 1 36 36 MET H H 1 0.816 0.047 . . . . . . . . . . 51530 1 31 . 1 1 37 37 ARG N N 15 . 1 1 37 37 ARG H H 1 0.624 0.049 . . . . . . . . . . 51530 1 32 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.800 0.051 . . . . . . . . . . 51530 1 33 . 1 1 40 40 GLY N N 15 . 1 1 40 40 GLY H H 1 0.563 0.185 . . . . . . . . . . 51530 1 34 . 1 1 41 41 GLN N N 15 . 1 1 41 41 GLN H H 1 0.735 0.030 . . . . . . . . . . 51530 1 35 . 1 1 42 42 ASN N N 15 . 1 1 42 42 ASN H H 1 0.590 0.171 . . . . . . . . . . 51530 1 36 . 1 1 44 44 THR N N 15 . 1 1 44 44 THR H H 1 0.701 0.028 . . . . . . . . . . 51530 1 37 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.784 0.040 . . . . . . . . . . 51530 1 38 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.737 0.032 . . . . . . . . . . 51530 1 39 . 1 1 47 47 GLU N N 15 . 1 1 47 47 GLU H H 1 0.754 0.034 . . . . . . . . . . 51530 1 40 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.826 0.040 . . . . . . . . . . 51530 1 41 . 1 1 49 49 GLN N N 15 . 1 1 49 49 GLN H H 1 0.807 0.068 . . . . . . . . . . 51530 1 42 . 1 1 50 50 ASP N N 15 . 1 1 50 50 ASP H H 1 0.798 0.019 . . . . . . . . . . 51530 1 43 . 1 1 53 53 ASN N N 15 . 1 1 53 53 ASN H H 1 0.757 0.059 . . . . . . . . . . 51530 1 44 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.790 0.065 . . . . . . . . . . 51530 1 45 . 1 1 55 55 VAL N N 15 . 1 1 55 55 VAL H H 1 0.789 0.065 . . . . . . . . . . 51530 1 46 . 1 1 56 56 ASP N N 15 . 1 1 56 56 ASP H H 1 0.700 0.041 . . . . . . . . . . 51530 1 47 . 1 1 57 57 ALA N N 15 . 1 1 57 57 ALA H H 1 0.710 0.050 . . . . . . . . . . 51530 1 48 . 1 1 58 58 ASP N N 15 . 1 1 58 58 ASP H H 1 0.804 0.033 . . . . . . . . . . 51530 1 49 . 1 1 59 59 GLY N N 15 . 1 1 59 59 GLY H H 1 0.833 0.033 . . . . . . . . . . 51530 1 50 . 1 1 60 60 ASN N N 15 . 1 1 60 60 ASN H H 1 0.750 0.029 . . . . . . . . . . 51530 1 51 . 1 1 61 61 GLY N N 15 . 1 1 61 61 GLY H H 1 0.860 0.043 . . . . . . . . . . 51530 1 52 . 1 1 62 62 THR N N 15 . 1 1 62 62 THR H H 1 0.832 0.026 . . . . . . . . . . 51530 1 53 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.753 0.073 . . . . . . . . . . 51530 1 54 . 1 1 64 64 ASP N N 15 . 1 1 64 64 ASP H H 1 0.882 0.078 . . . . . . . . . . 51530 1 55 . 1 1 65 65 PHE N N 15 . 1 1 65 65 PHE H H 1 0.893 0.055 . . . . . . . . . . 51530 1 56 . 1 1 67 67 GLU N N 15 . 1 1 67 67 GLU H H 1 0.772 0.073 . . . . . . . . . . 51530 1 57 . 1 1 68 68 PHE N N 15 . 1 1 68 68 PHE H H 1 0.763 0.082 . . . . . . . . . . 51530 1 58 . 1 1 69 69 LEU N N 15 . 1 1 69 69 LEU H H 1 0.791 0.052 . . . . . . . . . . 51530 1 59 . 1 1 70 70 THR N N 15 . 1 1 70 70 THR H H 1 0.833 0.046 . . . . . . . . . . 51530 1 60 . 1 1 71 71 MET N N 15 . 1 1 71 71 MET H H 1 0.766 0.068 . . . . . . . . . . 51530 1 61 . 1 1 73 73 ALA N N 15 . 1 1 73 73 ALA H H 1 0.697 0.050 . . . . . . . . . . 51530 1 62 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.822 0.072 . . . . . . . . . . 51530 1 63 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 0.623 0.077 . . . . . . . . . . 51530 1 64 . 1 1 81 81 SER N N 15 . 1 1 81 81 SER H H 1 0.630 0.060 . . . . . . . . . . 51530 1 65 . 1 1 84 84 GLU N N 15 . 1 1 84 84 GLU H H 1 0.877 0.064 . . . . . . . . . . 51530 1 66 . 1 1 85 85 ILE N N 15 . 1 1 85 85 ILE H H 1 0.741 0.061 . . . . . . . . . . 51530 1 67 . 1 1 86 86 ARG N N 15 . 1 1 86 86 ARG H H 1 0.841 0.049 . . . . . . . . . . 51530 1 68 . 1 1 87 87 GLU N N 15 . 1 1 87 87 GLU H H 1 0.801 0.034 . . . . . . . . . . 51530 1 69 . 1 1 89 89 PHE N N 15 . 1 1 89 89 PHE H H 1 0.810 0.052 . . . . . . . . . . 51530 1 70 . 1 1 90 90 ARG N N 15 . 1 1 90 90 ARG H H 1 0.782 0.104 . . . . . . . . . . 51530 1 71 . 1 1 91 91 VAL N N 15 . 1 1 91 91 VAL H H 1 0.773 0.042 . . . . . . . . . . 51530 1 72 . 1 1 93 93 ASP N N 15 . 1 1 93 93 ASP H H 1 0.758 0.056 . . . . . . . . . . 51530 1 73 . 1 1 94 94 LYS N N 15 . 1 1 94 94 LYS H H 1 0.880 0.075 . . . . . . . . . . 51530 1 74 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.755 0.047 . . . . . . . . . . 51530 1 75 . 1 1 96 96 GLY N N 15 . 1 1 96 96 GLY H H 1 0.878 0.038 . . . . . . . . . . 51530 1 76 . 1 1 97 97 ASN N N 15 . 1 1 97 97 ASN H H 1 0.857 0.033 . . . . . . . . . . 51530 1 77 . 1 1 98 98 GLY N N 15 . 1 1 98 98 GLY H H 1 0.813 0.037 . . . . . . . . . . 51530 1 78 . 1 1 99 99 TYR N N 15 . 1 1 99 99 TYR H H 1 0.857 0.046 . . . . . . . . . . 51530 1 79 . 1 1 100 100 ILE N N 15 . 1 1 100 100 ILE H H 1 0.849 0.071 . . . . . . . . . . 51530 1 80 . 1 1 101 101 SER N N 15 . 1 1 101 101 SER H H 1 0.841 0.047 . . . . . . . . . . 51530 1 81 . 1 1 102 102 ALA N N 15 . 1 1 102 102 ALA H H 1 0.799 0.054 . . . . . . . . . . 51530 1 82 . 1 1 103 103 ALA N N 15 . 1 1 103 103 ALA H H 1 0.750 0.045 . . . . . . . . . . 51530 1 83 . 1 1 104 104 GLU N N 15 . 1 1 104 104 GLU H H 1 0.745 0.028 . . . . . . . . . . 51530 1 84 . 1 1 105 105 LEU N N 15 . 1 1 105 105 LEU H H 1 0.766 0.033 . . . . . . . . . . 51530 1 85 . 1 1 108 108 VAL N N 15 . 1 1 108 108 VAL H H 1 0.847 0.025 . . . . . . . . . . 51530 1 86 . 1 1 109 109 MET N N 15 . 1 1 109 109 MET H H 1 0.747 0.041 . . . . . . . . . . 51530 1 87 . 1 1 110 110 THR N N 15 . 1 1 110 110 THR H H 1 0.814 0.041 . . . . . . . . . . 51530 1 88 . 1 1 111 111 ASN N N 15 . 1 1 111 111 ASN H H 1 0.792 0.088 . . . . . . . . . . 51530 1 89 . 1 1 113 113 GLY N N 15 . 1 1 113 113 GLY H H 1 0.735 0.079 . . . . . . . . . . 51530 1 90 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.507 0.076 . . . . . . . . . . 51530 1 91 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.446 0.035 . . . . . . . . . . 51530 1 92 . 1 1 117 117 THR N N 15 . 1 1 117 117 THR H H 1 0.715 0.038 . . . . . . . . . . 51530 1 93 . 1 1 118 118 ASP N N 15 . 1 1 118 118 ASP H H 1 0.728 0.050 . . . . . . . . . . 51530 1 94 . 1 1 119 119 GLU N N 15 . 1 1 119 119 GLU H H 1 0.787 0.024 . . . . . . . . . . 51530 1 95 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.788 0.029 . . . . . . . . . . 51530 1 96 . 1 1 121 121 VAL N N 15 . 1 1 121 121 VAL H H 1 0.771 0.035 . . . . . . . . . . 51530 1 97 . 1 1 122 122 ASP N N 15 . 1 1 122 122 ASP H H 1 0.798 0.031 . . . . . . . . . . 51530 1 98 . 1 1 123 123 GLU N N 15 . 1 1 123 123 GLU H H 1 0.812 0.037 . . . . . . . . . . 51530 1 99 . 1 1 125 125 ILE N N 15 . 1 1 125 125 ILE H H 1 0.695 0.044 . . . . . . . . . . 51530 1 100 . 1 1 128 128 ALA N N 15 . 1 1 128 128 ALA H H 1 0.769 0.055 . . . . . . . . . . 51530 1 101 . 1 1 130 130 ILE N N 15 . 1 1 130 130 ILE H H 1 0.692 0.086 . . . . . . . . . . 51530 1 102 . 1 1 131 131 ASP N N 15 . 1 1 131 131 ASP H H 1 0.892 0.038 . . . . . . . . . . 51530 1 103 . 1 1 132 132 GLY N N 15 . 1 1 132 132 GLY H H 1 0.841 0.038 . . . . . . . . . . 51530 1 104 . 1 1 133 133 ASP N N 15 . 1 1 133 133 ASP H H 1 0.831 0.023 . . . . . . . . . . 51530 1 105 . 1 1 134 134 GLY N N 15 . 1 1 134 134 GLY H H 1 0.758 0.041 . . . . . . . . . . 51530 1 106 . 1 1 135 135 GLN N N 15 . 1 1 135 135 GLN H H 1 0.746 0.029 . . . . . . . . . . 51530 1 107 . 1 1 136 136 VAL N N 15 . 1 1 136 136 VAL H H 1 0.743 0.044 . . . . . . . . . . 51530 1 108 . 1 1 137 137 ASN N N 15 . 1 1 137 137 ASN H H 1 0.763 0.043 . . . . . . . . . . 51530 1 109 . 1 1 138 138 TYR N N 15 . 1 1 138 138 TYR H H 1 0.704 0.046 . . . . . . . . . . 51530 1 110 . 1 1 140 140 GLU N N 15 . 1 1 140 140 GLU H H 1 0.848 0.042 . . . . . . . . . . 51530 1 111 . 1 1 141 141 PHE N N 15 . 1 1 141 141 PHE H H 1 0.815 0.180 . . . . . . . . . . 51530 1 112 . 1 1 142 142 VAL N N 15 . 1 1 142 142 VAL H H 1 0.798 0.022 . . . . . . . . . . 51530 1 113 . 1 1 147 147 ALA N N 15 . 1 1 147 147 ALA H H 1 0.657 0.099 . . . . . . . . . . 51530 1 114 . 1 1 148 148 LYS N N 15 . 1 1 148 148 LYS H H 1 0.365 0.088 . . . . . . . . . . 51530 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51530 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name '15N T1 relaxation times of calcium loaded human calmodulin in complex with the antagonist calmidazoliumat' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 599.3928 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 'T1/R1 relaxation' . . . 51530 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 51530 1 2 $software_2 . . 51530 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 LEU N N 15 795 14 . . . . . 51530 1 2 . 1 1 5 5 THR N N 15 670 20 . . . . . 51530 1 3 . 1 1 6 6 GLU N N 15 632 21 . . . . . 51530 1 4 . 1 1 7 7 GLU N N 15 629 12 . . . . . 51530 1 5 . 1 1 9 9 ILE N N 15 609 21 . . . . . 51530 1 6 . 1 1 10 10 ALA N N 15 608 11 . . . . . 51530 1 7 . 1 1 11 11 GLU N N 15 615 13 . . . . . 51530 1 8 . 1 1 13 13 LYS N N 15 632 21 . . . . . 51530 1 9 . 1 1 15 15 ALA N N 15 616 17 . . . . . 51530 1 10 . 1 1 17 17 SER N N 15 613 28 . . . . . 51530 1 11 . 1 1 18 18 LEU N N 15 605 13 . . . . . 51530 1 12 . 1 1 19 19 PHE N N 15 652 36 . . . . . 51530 1 13 . 1 1 20 20 ASP N N 15 659 17 . . . . . 51530 1 14 . 1 1 21 21 LYS N N 15 654 19 . . . . . 51530 1 15 . 1 1 22 22 ASP N N 15 604 10 . . . . . 51530 1 16 . 1 1 23 23 GLY N N 15 610 8 . . . . . 51530 1 17 . 1 1 24 24 ASP N N 15 604 7 . . . . . 51530 1 18 . 1 1 25 25 GLY N N 15 624 14 . . . . . 51530 1 19 . 1 1 26 26 THR N N 15 602 10 . . . . . 51530 1 20 . 1 1 27 27 ILE N N 15 634 17 . . . . . 51530 1 21 . 1 1 28 28 THR N N 15 628 15 . . . . . 51530 1 22 . 1 1 29 29 THR N N 15 692 26 . . . . . 51530 1 23 . 1 1 30 30 LYS N N 15 610 35 . . . . . 51530 1 24 . 1 1 31 31 GLU N N 15 623 24 . . . . . 51530 1 25 . 1 1 32 32 LEU N N 15 639 15 . . . . . 51530 1 26 . 1 1 33 33 GLY N N 15 598 15 . . . . . 51530 1 27 . 1 1 34 34 THR N N 15 611 9 . . . . . 51530 1 28 . 1 1 35 35 VAL N N 15 639 16 . . . . . 51530 1 29 . 1 1 36 36 MET N N 15 609 12 . . . . . 51530 1 30 . 1 1 37 37 ARG N N 15 628 21 . . . . . 51530 1 31 . 1 1 39 39 LEU N N 15 657 17 . . . . . 51530 1 32 . 1 1 41 41 GLN N N 15 604 9 . . . . . 51530 1 33 . 1 1 44 44 THR N N 15 658 10 . . . . . 51530 1 34 . 1 1 45 45 GLU N N 15 615 17 . . . . . 51530 1 35 . 1 1 46 46 ALA N N 15 603 12 . . . . . 51530 1 36 . 1 1 47 47 GLU N N 15 622 11 . . . . . 51530 1 37 . 1 1 48 48 LEU N N 15 604 10 . . . . . 51530 1 38 . 1 1 49 49 GLN N N 15 586 17 . . . . . 51530 1 39 . 1 1 50 50 ASP N N 15 606 5 . . . . . 51530 1 40 . 1 1 53 53 ASN N N 15 575 18 . . . . . 51530 1 41 . 1 1 54 54 GLU N N 15 639 20 . . . . . 51530 1 42 . 1 1 55 55 VAL N N 15 622 22 . . . . . 51530 1 43 . 1 1 56 56 ASP N N 15 615 13 . . . . . 51530 1 44 . 1 1 57 57 ALA N N 15 828 20 . . . . . 51530 1 45 . 1 1 58 58 ASP N N 15 666 9 . . . . . 51530 1 46 . 1 1 59 59 GLY N N 15 673 10 . . . . . 51530 1 47 . 1 1 60 60 ASN N N 15 614 9 . . . . . 51530 1 48 . 1 1 61 61 GLY N N 15 627 13 . . . . . 51530 1 49 . 1 1 62 62 THR N N 15 614 8 . . . . . 51530 1 50 . 1 1 63 63 ILE N N 15 596 22 . . . . . 51530 1 51 . 1 1 64 64 ASP N N 15 615 23 . . . . . 51530 1 52 . 1 1 65 65 PHE N N 15 586 15 . . . . . 51530 1 53 . 1 1 67 67 GLU N N 15 609 23 . . . . . 51530 1 54 . 1 1 68 68 PHE N N 15 578 25 . . . . . 51530 1 55 . 1 1 69 69 LEU N N 15 608 16 . . . . . 51530 1 56 . 1 1 70 70 THR N N 15 616 13 . . . . . 51530 1 57 . 1 1 71 71 MET N N 15 582 22 . . . . . 51530 1 58 . 1 1 73 73 ALA N N 15 580 15 . . . . . 51530 1 59 . 1 1 74 74 ARG N N 15 583 19 . . . . . 51530 1 60 . 1 1 80 80 ASP N N 15 624 40 . . . . . 51530 1 61 . 1 1 81 81 SER N N 15 616 17 . . . . . 51530 1 62 . 1 1 84 84 GLU N N 15 594 13 . . . . . 51530 1 63 . 1 1 85 85 ILE N N 15 591 20 . . . . . 51530 1 64 . 1 1 86 86 ARG N N 15 592 13 . . . . . 51530 1 65 . 1 1 87 87 GLU N N 15 617 11 . . . . . 51530 1 66 . 1 1 89 89 PHE N N 15 588 15 . . . . . 51530 1 67 . 1 1 90 90 ARG N N 15 579 25 . . . . . 51530 1 68 . 1 1 91 91 VAL N N 15 623 15 . . . . . 51530 1 69 . 1 1 93 93 ASP N N 15 635 18 . . . . . 51530 1 70 . 1 1 94 94 LYS N N 15 655 22 . . . . . 51530 1 71 . 1 1 95 95 ASP N N 15 592 13 . . . . . 51530 1 72 . 1 1 96 96 GLY N N 15 599 10 . . . . . 51530 1 73 . 1 1 97 97 ASN N N 15 597 9 . . . . . 51530 1 74 . 1 1 98 98 GLY N N 15 603 12 . . . . . 51530 1 75 . 1 1 99 99 TYR N N 15 598 12 . . . . . 51530 1 76 . 1 1 100 100 ILE N N 15 622 22 . . . . . 51530 1 77 . 1 1 101 101 SER N N 15 614 16 . . . . . 51530 1 78 . 1 1 102 102 ALA N N 15 631 19 . . . . . 51530 1 79 . 1 1 103 103 ALA N N 15 646 19 . . . . . 51530 1 80 . 1 1 104 104 GLU N N 15 623 10 . . . . . 51530 1 81 . 1 1 105 105 LEU N N 15 646 11 . . . . . 51530 1 82 . 1 1 108 108 VAL N N 15 630 7 . . . . . 51530 1 83 . 1 1 109 109 MET N N 15 596 13 . . . . . 51530 1 84 . 1 1 110 110 THR N N 15 603 13 . . . . . 51530 1 85 . 1 1 111 111 ASN N N 15 629 28 . . . . . 51530 1 86 . 1 1 113 113 GLY N N 15 609 27 . . . . . 51530 1 87 . 1 1 115 115 LYS N N 15 767 47 . . . . . 51530 1 88 . 1 1 116 116 LEU N N 15 827 18 . . . . . 51530 1 89 . 1 1 117 117 THR N N 15 641 13 . . . . . 51530 1 90 . 1 1 118 118 ASP N N 15 635 26 . . . . . 51530 1 91 . 1 1 119 119 GLU N N 15 595 8 . . . . . 51530 1 92 . 1 1 120 120 GLU N N 15 596 9 . . . . . 51530 1 93 . 1 1 121 121 VAL N N 15 620 10 . . . . . 51530 1 94 . 1 1 122 122 ASP N N 15 593 9 . . . . . 51530 1 95 . 1 1 123 123 GLU N N 15 587 10 . . . . . 51530 1 96 . 1 1 125 125 ILE N N 15 595 16 . . . . . 51530 1 97 . 1 1 128 128 ALA N N 15 619 16 . . . . . 51530 1 98 . 1 1 130 130 ILE N N 15 809 38 . . . . . 51530 1 99 . 1 1 131 131 ASP N N 15 615 10 . . . . . 51530 1 100 . 1 1 132 132 GLY N N 15 676 10 . . . . . 51530 1 101 . 1 1 133 133 ASP N N 15 620 6 . . . . . 51530 1 102 . 1 1 134 134 GLY N N 15 613 13 . . . . . 51530 1 103 . 1 1 135 135 GLN N N 15 595 9 . . . . . 51530 1 104 . 1 1 136 136 VAL N N 15 630 17 . . . . . 51530 1 105 . 1 1 137 137 ASN N N 15 606 14 . . . . . 51530 1 106 . 1 1 138 138 TYR N N 15 601 14 . . . . . 51530 1 107 . 1 1 140 140 GLU N N 15 587 12 . . . . . 51530 1 108 . 1 1 142 142 VAL N N 15 626 6 . . . . . 51530 1 109 . 1 1 147 147 ALA N N 15 562 31 . . . . . 51530 1 110 . 1 1 148 148 LYS N N 15 646 28 . . . . . 51530 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51530 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name '15N T2 relaxation times of calcium loaded human calmodulin in complex with the antagonist calmidazolium' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'monoethylene glycol' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 599.3928 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 'T2/R2 relaxation' . . . 51530 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 51530 1 2 $software_2 . . 51530 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 LEU N N 15 159 3 . . . . . . . 51530 1 2 . 1 1 5 5 THR N N 15 123 4 . . . . . . . 51530 1 3 . 1 1 6 6 GLU N N 15 112 4 . . . . . . . 51530 1 4 . 1 1 7 7 GLU N N 15 107 2 . . . . . . . 51530 1 5 . 1 1 9 9 ILE N N 15 97 4 . . . . . . . 51530 1 6 . 1 1 10 10 ALA N N 15 105 2 . . . . . . . 51530 1 7 . 1 1 11 11 GLU N N 15 103 2 . . . . . . . 51530 1 8 . 1 1 13 13 LYS N N 15 92 3 . . . . . . . 51530 1 9 . 1 1 15 15 ALA N N 15 89 3 . . . . . . . 51530 1 10 . 1 1 17 17 SER N N 15 101 7 . . . . . . . 51530 1 11 . 1 1 18 18 LEU N N 15 90 2 . . . . . . . 51530 1 12 . 1 1 19 19 PHE N N 15 99 5 . . . . . . . 51530 1 13 . 1 1 20 20 ASP N N 15 107 3 . . . . . . . 51530 1 14 . 1 1 21 21 LYS N N 15 118 4 . . . . . . . 51530 1 15 . 1 1 22 22 ASP N N 15 115 2 . . . . . . . 51530 1 16 . 1 1 23 23 GLY N N 15 105 2 . . . . . . . 51530 1 17 . 1 1 24 24 ASP N N 15 103 1 . . . . . . . 51530 1 18 . 1 1 25 25 GLY N N 15 111 3 . . . . . . . 51530 1 19 . 1 1 26 26 THR N N 15 113 2 . . . . . . . 51530 1 20 . 1 1 27 27 ILE N N 15 110 3 . . . . . . . 51530 1 21 . 1 1 28 28 THR N N 15 105 3 . . . . . . . 51530 1 22 . 1 1 29 29 THR N N 15 105 5 . . . . . . . 51530 1 23 . 1 1 30 30 LYS N N 15 108 6 . . . . . . . 51530 1 24 . 1 1 31 31 GLU N N 15 101 4 . . . . . . . 51530 1 25 . 1 1 32 32 LEU N N 15 94 2 . . . . . . . 51530 1 26 . 1 1 33 33 GLY N N 15 99 3 . . . . . . . 51530 1 27 . 1 1 34 34 THR N N 15 100 2 . . . . . . . 51530 1 28 . 1 1 35 35 VAL N N 15 96 2 . . . . . . . 51530 1 29 . 1 1 36 36 MET N N 15 102 3 . . . . . . . 51530 1 30 . 1 1 37 37 ARG N N 15 104 4 . . . . . . . 51530 1 31 . 1 1 39 39 LEU N N 15 100 3 . . . . . . . 51530 1 32 . 1 1 41 41 GLN N N 15 109 2 . . . . . . . 51530 1 33 . 1 1 44 44 THR N N 15 122 2 . . . . . . . 51530 1 34 . 1 1 45 45 GLU N N 15 104 3 . . . . . . . 51530 1 35 . 1 1 46 46 ALA N N 15 103 2 . . . . . . . 51530 1 36 . 1 1 47 47 GLU N N 15 105 2 . . . . . . . 51530 1 37 . 1 1 48 48 LEU N N 15 100 2 . . . . . . . 51530 1 38 . 1 1 49 49 GLN N N 15 104 3 . . . . . . . 51530 1 39 . 1 1 50 50 ASP N N 15 104 1 . . . . . . . 51530 1 40 . 1 1 53 53 ASN N N 15 94 3 . . . . . . . 51530 1 41 . 1 1 54 54 GLU N N 15 106 4 . . . . . . . 51530 1 42 . 1 1 55 55 VAL N N 15 102 4 . . . . . . . 51530 1 43 . 1 1 56 56 ASP N N 15 111 3 . . . . . . . 51530 1 44 . 1 1 57 57 ALA N N 15 146 4 . . . . . . . 51530 1 45 . 1 1 58 58 ASP N N 15 114 2 . . . . . . . 51530 1 46 . 1 1 59 59 GLY N N 15 101 2 . . . . . . . 51530 1 47 . 1 1 60 60 ASN N N 15 102 2 . . . . . . . 51530 1 48 . 1 1 61 61 GLY N N 15 116 3 . . . . . . . 51530 1 49 . 1 1 62 62 THR N N 15 104 1 . . . . . . . 51530 1 50 . 1 1 63 63 ILE N N 15 104 4 . . . . . . . 51530 1 51 . 1 1 64 64 ASP N N 15 110 5 . . . . . . . 51530 1 52 . 1 1 65 65 PHE N N 15 99 3 . . . . . . . 51530 1 53 . 1 1 67 67 GLU N N 15 105 4 . . . . . . . 51530 1 54 . 1 1 68 68 PHE N N 15 101 5 . . . . . . . 51530 1 55 . 1 1 69 69 LEU N N 15 94 3 . . . . . . . 51530 1 56 . 1 1 70 70 THR N N 15 99 2 . . . . . . . 51530 1 57 . 1 1 71 71 MET N N 15 99 4 . . . . . . . 51530 1 58 . 1 1 73 73 ALA N N 15 98 3 . . . . . . . 51530 1 59 . 1 1 74 74 ARG N N 15 105 4 . . . . . . . 51530 1 60 . 1 1 80 80 ASP N N 15 152 11 . . . . . . . 51530 1 61 . 1 1 81 81 SER N N 15 129 4 . . . . . . . 51530 1 62 . 1 1 84 84 GLU N N 15 112 3 . . . . . . . 51530 1 63 . 1 1 85 85 ILE N N 15 91 3 . . . . . . . 51530 1 64 . 1 1 86 86 ARG N N 15 102 3 . . . . . . . 51530 1 65 . 1 1 87 87 GLU N N 15 100 2 . . . . . . . 51530 1 66 . 1 1 89 89 PHE N N 15 100 3 . . . . . . . 51530 1 67 . 1 1 90 90 ARG N N 15 84 4 . . . . . . . 51530 1 68 . 1 1 91 91 VAL N N 15 102 3 . . . . . . . 51530 1 69 . 1 1 93 93 ASP N N 15 107 3 . . . . . . . 51530 1 70 . 1 1 94 94 LYS N N 15 107 4 . . . . . . . 51530 1 71 . 1 1 95 95 ASP N N 15 109 3 . . . . . . . 51530 1 72 . 1 1 96 96 GLY N N 15 108 2 . . . . . . . 51530 1 73 . 1 1 97 97 ASN N N 15 108 2 . . . . . . . 51530 1 74 . 1 1 98 98 GLY N N 15 108 2 . . . . . . . 51530 1 75 . 1 1 99 99 TYR N N 15 108 2 . . . . . . . 51530 1 76 . 1 1 100 100 ILE N N 15 115 5 . . . . . . . 51530 1 77 . 1 1 101 101 SER N N 15 99 3 . . . . . . . 51530 1 78 . 1 1 102 102 ALA N N 15 104 3 . . . . . . . 51530 1 79 . 1 1 103 103 ALA N N 15 101 3 . . . . . . . 51530 1 80 . 1 1 104 104 GLU N N 15 98 2 . . . . . . . 51530 1 81 . 1 1 105 105 LEU N N 15 97 2 . . . . . . . 51530 1 82 . 1 1 108 108 VAL N N 15 98 1 . . . . . . . 51530 1 83 . 1 1 109 109 MET N N 15 102 2 . . . . . . . 51530 1 84 . 1 1 110 110 THR N N 15 103 2 . . . . . . . 51530 1 85 . 1 1 111 111 ASN N N 15 94 5 . . . . . . . 51530 1 86 . 1 1 113 113 GLY N N 15 112 6 . . . . . . . 51530 1 87 . 1 1 115 115 LYS N N 15 137 9 . . . . . . . 51530 1 88 . 1 1 116 116 LEU N N 15 118 3 . . . . . . . 51530 1 89 . 1 1 117 117 THR N N 15 122 3 . . . . . . . 51530 1 90 . 1 1 118 118 ASP N N 15 109 4 . . . . . . . 51530 1 91 . 1 1 119 119 GLU N N 15 109 2 . . . . . . . 51530 1 92 . 1 1 120 120 GLU N N 15 109 2 . . . . . . . 51530 1 93 . 1 1 121 121 VAL N N 15 101 2 . . . . . . . 51530 1 94 . 1 1 122 122 ASP N N 15 106 2 . . . . . . . 51530 1 95 . 1 1 123 123 GLU N N 15 108 2 . . . . . . . 51530 1 96 . 1 1 125 125 ILE N N 15 95 3 . . . . . . . 51530 1 97 . 1 1 128 128 ALA N N 15 109 3 . . . . . . . 51530 1 98 . 1 1 130 130 ILE N N 15 161 9 . . . . . . . 51530 1 99 . 1 1 131 131 ASP N N 15 104 2 . . . . . . . 51530 1 100 . 1 1 132 132 GLY N N 15 96 2 . . . . . . . 51530 1 101 . 1 1 133 133 ASP N N 15 103 1 . . . . . . . 51530 1 102 . 1 1 134 134 GLY N N 15 111 3 . . . . . . . 51530 1 103 . 1 1 135 135 GLN N N 15 113 2 . . . . . . . 51530 1 104 . 1 1 136 136 VAL N N 15 117 3 . . . . . . . 51530 1 105 . 1 1 137 137 ASN N N 15 104 3 . . . . . . . 51530 1 106 . 1 1 138 138 TYR N N 15 100 3 . . . . . . . 51530 1 107 . 1 1 140 140 GLU N N 15 109 3 . . . . . . . 51530 1 108 . 1 1 142 142 VAL N N 15 103 1 . . . . . . . 51530 1 109 . 1 1 147 147 ALA N N 15 107 6 . . . . . . . 51530 1 110 . 1 1 148 148 LYS N N 15 196 12 . . . . . . . 51530 1 stop_ save_