data_51527 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51527 _Entry.Title ; Calcium-loaded human calmodulin in complex with the antagonist calmidazolium ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-21 _Entry.Accession_date 2022-07-21 _Entry.Last_release_date 2022-07-21 _Entry.Original_release_date 2022-07-21 _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 . . . . 51527 2 Daniel Ladant . . . . 51527 3 Alexandre Chenal . . . . 51527 4 'J. Inaki' Guijarro . . . 0000-0002-3826-5245 51527 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' . 51527 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51527 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 51527 '15N chemical shifts' 114 51527 '1H chemical shifts' 114 51527 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 2022-07-21 update BMRB 'update entry citation' 51527 1 . . 2022-07-27 2022-07-21 original author 'original release' 51527 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' 51527 BMRB 51529 'Relaxation parameters of calcium loaded calmodulin' 51527 BMRB 51530 'Relaxation parameters of calcium loaded calmodulin in complex with calmidazolium' 51527 PDB 7PSZ 'Crystal structure of calcium-loaded human calmodulin in complex with the antagonist calmidazolium' 51527 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51527 _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 . . . . 51527 1 2 Irene Pitard . . . . 51527 1 3 Mirko Sadi . . . . 51527 1 4 Nicolas Carvalho . . . . 51527 1 5 Sebastien Brier . . . . 51527 1 6 Ariel Mechaly . . . . 51527 1 7 Dorothee Raoux-Barbot . . . . 51527 1 8 Maryline Davi . . . . 51527 1 9 Sylviane Hoos . . . . 51527 1 10 Patrick Weber . . . . 51527 1 11 Patrice Vachette . . . . 51527 1 12 Dominique Durand . . . . 51527 1 13 Ahmed Haouz . . . . 51527 1 14 'J. Inaki' Guijarro . . . . 51527 1 15 Daniel Ladant . . . . 51527 1 16 Alexandre Chenal . . . . 51527 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antagonist 51527 1 calmidazolium 51527 1 'conformational changes' 51527 1 dynamics 51527 1 holo-CaM 51527 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51527 _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 . . . 51527 1 2 'calcium, 1' 2 $entity_CA . . no native no no . . . 51527 1 3 'calcium, 2' 2 $entity_CA . . no native no no . . . 51527 1 4 'calcium, 3' 2 $entity_CA . . no native no no . . . 51527 1 5 'calcium, 4' 2 $entity_CA . . no native no no . . . 51527 1 6 calmidazolium 3 $entity_3 . . yes native no no . . . 51527 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 . . . 51527 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' 51527 1 2 1 3 'Slow to Intermediate exchange' 51527 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 ; 51527 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51527 _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 . . . . . . . . . . . . . . 51527 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 ; 51527 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 . 51527 1 2 . ASP . 51527 1 3 . GLN . 51527 1 4 . LEU . 51527 1 5 . THR . 51527 1 6 . GLU . 51527 1 7 . GLU . 51527 1 8 . GLN . 51527 1 9 . ILE . 51527 1 10 . ALA . 51527 1 11 . GLU . 51527 1 12 . PHE . 51527 1 13 . LYS . 51527 1 14 . GLU . 51527 1 15 . ALA . 51527 1 16 . PHE . 51527 1 17 . SER . 51527 1 18 . LEU . 51527 1 19 . PHE . 51527 1 20 . ASP . 51527 1 21 . LYS . 51527 1 22 . ASP . 51527 1 23 . GLY . 51527 1 24 . ASP . 51527 1 25 . GLY . 51527 1 26 . THR . 51527 1 27 . ILE . 51527 1 28 . THR . 51527 1 29 . THR . 51527 1 30 . LYS . 51527 1 31 . GLU . 51527 1 32 . LEU . 51527 1 33 . GLY . 51527 1 34 . THR . 51527 1 35 . VAL . 51527 1 36 . MET . 51527 1 37 . ARG . 51527 1 38 . SER . 51527 1 39 . LEU . 51527 1 40 . GLY . 51527 1 41 . GLN . 51527 1 42 . ASN . 51527 1 43 . PRO . 51527 1 44 . THR . 51527 1 45 . GLU . 51527 1 46 . ALA . 51527 1 47 . GLU . 51527 1 48 . LEU . 51527 1 49 . GLN . 51527 1 50 . ASP . 51527 1 51 . MET . 51527 1 52 . ILE . 51527 1 53 . ASN . 51527 1 54 . GLU . 51527 1 55 . VAL . 51527 1 56 . ASP . 51527 1 57 . ALA . 51527 1 58 . ASP . 51527 1 59 . GLY . 51527 1 60 . ASN . 51527 1 61 . GLY . 51527 1 62 . THR . 51527 1 63 . ILE . 51527 1 64 . ASP . 51527 1 65 . PHE . 51527 1 66 . PRO . 51527 1 67 . GLU . 51527 1 68 . PHE . 51527 1 69 . LEU . 51527 1 70 . THR . 51527 1 71 . MET . 51527 1 72 . MET . 51527 1 73 . ALA . 51527 1 74 . ARG . 51527 1 75 . LYS . 51527 1 76 . MET . 51527 1 77 . LYS . 51527 1 78 . ASP . 51527 1 79 . THR . 51527 1 80 . ASP . 51527 1 81 . SER . 51527 1 82 . GLU . 51527 1 83 . GLU . 51527 1 84 . GLU . 51527 1 85 . ILE . 51527 1 86 . ARG . 51527 1 87 . GLU . 51527 1 88 . ALA . 51527 1 89 . PHE . 51527 1 90 . ARG . 51527 1 91 . VAL . 51527 1 92 . PHE . 51527 1 93 . ASP . 51527 1 94 . LYS . 51527 1 95 . ASP . 51527 1 96 . GLY . 51527 1 97 . ASN . 51527 1 98 . GLY . 51527 1 99 . TYR . 51527 1 100 . ILE . 51527 1 101 . SER . 51527 1 102 . ALA . 51527 1 103 . ALA . 51527 1 104 . GLU . 51527 1 105 . LEU . 51527 1 106 . ARG . 51527 1 107 . HIS . 51527 1 108 . VAL . 51527 1 109 . MET . 51527 1 110 . THR . 51527 1 111 . ASN . 51527 1 112 . LEU . 51527 1 113 . GLY . 51527 1 114 . GLU . 51527 1 115 . LYS . 51527 1 116 . LEU . 51527 1 117 . THR . 51527 1 118 . ASP . 51527 1 119 . GLU . 51527 1 120 . GLU . 51527 1 121 . VAL . 51527 1 122 . ASP . 51527 1 123 . GLU . 51527 1 124 . MET . 51527 1 125 . ILE . 51527 1 126 . ARG . 51527 1 127 . GLU . 51527 1 128 . ALA . 51527 1 129 . ASP . 51527 1 130 . ILE . 51527 1 131 . ASP . 51527 1 132 . GLY . 51527 1 133 . ASP . 51527 1 134 . GLY . 51527 1 135 . GLN . 51527 1 136 . VAL . 51527 1 137 . ASN . 51527 1 138 . TYR . 51527 1 139 . GLU . 51527 1 140 . GLU . 51527 1 141 . PHE . 51527 1 142 . VAL . 51527 1 143 . GLN . 51527 1 144 . MET . 51527 1 145 . MET . 51527 1 146 . THR . 51527 1 147 . ALA . 51527 1 148 . LYS . 51527 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 51527 1 . ASP 2 2 51527 1 . GLN 3 3 51527 1 . LEU 4 4 51527 1 . THR 5 5 51527 1 . GLU 6 6 51527 1 . GLU 7 7 51527 1 . GLN 8 8 51527 1 . ILE 9 9 51527 1 . ALA 10 10 51527 1 . GLU 11 11 51527 1 . PHE 12 12 51527 1 . LYS 13 13 51527 1 . GLU 14 14 51527 1 . ALA 15 15 51527 1 . PHE 16 16 51527 1 . SER 17 17 51527 1 . LEU 18 18 51527 1 . PHE 19 19 51527 1 . ASP 20 20 51527 1 . LYS 21 21 51527 1 . ASP 22 22 51527 1 . GLY 23 23 51527 1 . ASP 24 24 51527 1 . GLY 25 25 51527 1 . THR 26 26 51527 1 . ILE 27 27 51527 1 . THR 28 28 51527 1 . THR 29 29 51527 1 . LYS 30 30 51527 1 . GLU 31 31 51527 1 . LEU 32 32 51527 1 . GLY 33 33 51527 1 . THR 34 34 51527 1 . VAL 35 35 51527 1 . MET 36 36 51527 1 . ARG 37 37 51527 1 . SER 38 38 51527 1 . LEU 39 39 51527 1 . GLY 40 40 51527 1 . GLN 41 41 51527 1 . ASN 42 42 51527 1 . PRO 43 43 51527 1 . THR 44 44 51527 1 . GLU 45 45 51527 1 . ALA 46 46 51527 1 . GLU 47 47 51527 1 . LEU 48 48 51527 1 . GLN 49 49 51527 1 . ASP 50 50 51527 1 . MET 51 51 51527 1 . ILE 52 52 51527 1 . ASN 53 53 51527 1 . GLU 54 54 51527 1 . VAL 55 55 51527 1 . ASP 56 56 51527 1 . ALA 57 57 51527 1 . ASP 58 58 51527 1 . GLY 59 59 51527 1 . ASN 60 60 51527 1 . GLY 61 61 51527 1 . THR 62 62 51527 1 . ILE 63 63 51527 1 . ASP 64 64 51527 1 . PHE 65 65 51527 1 . PRO 66 66 51527 1 . GLU 67 67 51527 1 . PHE 68 68 51527 1 . LEU 69 69 51527 1 . THR 70 70 51527 1 . MET 71 71 51527 1 . MET 72 72 51527 1 . ALA 73 73 51527 1 . ARG 74 74 51527 1 . LYS 75 75 51527 1 . MET 76 76 51527 1 . LYS 77 77 51527 1 . ASP 78 78 51527 1 . THR 79 79 51527 1 . ASP 80 80 51527 1 . SER 81 81 51527 1 . GLU 82 82 51527 1 . GLU 83 83 51527 1 . GLU 84 84 51527 1 . ILE 85 85 51527 1 . ARG 86 86 51527 1 . GLU 87 87 51527 1 . ALA 88 88 51527 1 . PHE 89 89 51527 1 . ARG 90 90 51527 1 . VAL 91 91 51527 1 . PHE 92 92 51527 1 . ASP 93 93 51527 1 . LYS 94 94 51527 1 . ASP 95 95 51527 1 . GLY 96 96 51527 1 . ASN 97 97 51527 1 . GLY 98 98 51527 1 . TYR 99 99 51527 1 . ILE 100 100 51527 1 . SER 101 101 51527 1 . ALA 102 102 51527 1 . ALA 103 103 51527 1 . GLU 104 104 51527 1 . LEU 105 105 51527 1 . ARG 106 106 51527 1 . HIS 107 107 51527 1 . VAL 108 108 51527 1 . MET 109 109 51527 1 . THR 110 110 51527 1 . ASN 111 111 51527 1 . LEU 112 112 51527 1 . GLY 113 113 51527 1 . GLU 114 114 51527 1 . LYS 115 115 51527 1 . LEU 116 116 51527 1 . THR 117 117 51527 1 . ASP 118 118 51527 1 . GLU 119 119 51527 1 . GLU 120 120 51527 1 . VAL 121 121 51527 1 . ASP 122 122 51527 1 . GLU 123 123 51527 1 . MET 124 124 51527 1 . ILE 125 125 51527 1 . ARG 126 126 51527 1 . GLU 127 127 51527 1 . ALA 128 128 51527 1 . ASP 129 129 51527 1 . ILE 130 130 51527 1 . ASP 131 131 51527 1 . GLY 132 132 51527 1 . ASP 133 133 51527 1 . GLY 134 134 51527 1 . GLN 135 135 51527 1 . VAL 136 136 51527 1 . ASN 137 137 51527 1 . TYR 138 138 51527 1 . GLU 139 139 51527 1 . GLU 140 140 51527 1 . PHE 141 141 51527 1 . VAL 142 142 51527 1 . GLN 143 143 51527 1 . MET 144 144 51527 1 . MET 145 145 51527 1 . THR 146 146 51527 1 . ALA 147 147 51527 1 . LYS 148 148 51527 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 51527 _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 51527 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 51527 2 CA 'Three letter code' 51527 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 51527 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51527 _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 available' _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 1 2 $chem_comp_2 51527 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 51527 _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 . . . . . . . . . . . . . 51527 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 51527 _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 . . . . . . 51527 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 51527 _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 51527 CA InChI=1S/Ca/q+2 InChI InChI 1.03 51527 CA [Ca++] SMILES CACTVS 3.341 51527 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 51527 CA [Ca+2] SMILES ACDLabs 10.04 51527 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 51527 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51527 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 51527 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51527 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 . 51527 CA stop_ save_ save_chem_comp_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2 _Chem_comp.Entry_ID 51527 _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 51527 _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 . . . . 51527 1 2 calcium 'natural abundance' . . . . . . 2 . . mM . . . . 51527 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51527 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51527 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 51527 1 6 DMSO-d6 'natural abundance' . . . . . . 4 . . % . . . . 51527 1 7 calmidazolium 'natural abundance' . . . . . . 0.265 . . mM . . . . 51527 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 51527 _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 51527 1 pH 7 . pH 51527 1 pressure 1 . atm 51527 1 temperature 310.15 . K 51527 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51527 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51527 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51527 _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 . 51527 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 51527 _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 51527 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51527 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51527 1 3 '3D CBCANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51527 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 51527 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '37degC pH 7.0' _Chem_shift_reference.Details '1H, 15N, CA and CB chemical shifts' 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 . . . . . 51527 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51527 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51527 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 51527 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Calcium loaded calmodulin chemical shifts at 37degC and pH 7.0' _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 51527 1 2 '3D CBCA(CO)NH' . . . 51527 1 3 '3D CBCANH' . . . 51527 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 . . 51527 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 2 2 ASP CA C 13 54.689 0.3 . 1 . . . . . 2 ASP CA . 51527 1 2 . 1 . 1 2 2 ASP CB C 13 41.343 0.3 . 1 . . . . . 2 ASP CB . 51527 1 3 . 1 . 1 3 3 GLN H H 1 8.233 0.02 . 1 . . . . . 3 GLN HN . 51527 1 4 . 1 . 1 3 3 GLN CA C 13 55.115 0.3 . 1 . . . . . 3 GLN CA . 51527 1 5 . 1 . 1 3 3 GLN CB C 13 29.973 0.3 . 1 . . . . . 3 GLN CB . 51527 1 6 . 1 . 1 3 3 GLN N N 15 119.456 0.1 . 1 . . . . . 3 GLN N . 51527 1 7 . 1 . 1 4 4 LEU H H 1 8.217 0.02 . 1 . . . . . 4 LEU HN . 51527 1 8 . 1 . 1 4 4 LEU CA C 13 54.274 0.3 . 1 . . . . . 4 LEU CA . 51527 1 9 . 1 . 1 4 4 LEU CB C 13 43.583 0.3 . 1 . . . . . 4 LEU CB . 51527 1 10 . 1 . 1 4 4 LEU N N 15 123.085 0.1 . 1 . . . . . 4 LEU N . 51527 1 11 . 1 . 1 5 5 THR H H 1 8.724 0.02 . 1 . . . . . 5 THR HN . 51527 1 12 . 1 . 1 5 5 THR CA C 13 60.185 0.3 . 1 . . . . . 5 THR CA . 51527 1 13 . 1 . 1 5 5 THR CB C 13 71.099 0.3 . 1 . . . . . 5 THR CB . 51527 1 14 . 1 . 1 5 5 THR N N 15 112.963 0.1 . 1 . . . . . 5 THR N . 51527 1 15 . 1 . 1 6 6 GLU H H 1 9.054 0.02 . 1 . . . . . 6 GLU HN . 51527 1 16 . 1 . 1 6 6 GLU CA C 13 59.981 0.3 . 1 . . . . . 6 GLU CA . 51527 1 17 . 1 . 1 6 6 GLU CB C 13 29.121 0.3 . 1 . . . . . 6 GLU CB . 51527 1 18 . 1 . 1 6 6 GLU N N 15 120.788 0.1 . 1 . . . . . 6 GLU N . 51527 1 19 . 1 . 1 7 7 GLU H H 1 8.761 0.02 . 1 . . . . . 7 GLU HN . 51527 1 20 . 1 . 1 7 7 GLU CA C 13 59.944 0.3 . 1 . . . . . 7 GLU CA . 51527 1 21 . 1 . 1 7 7 GLU CB C 13 29.062 0.3 . 1 . . . . . 7 GLU CB . 51527 1 22 . 1 . 1 7 7 GLU N N 15 119.755 0.1 . 1 . . . . . 7 GLU N . 51527 1 23 . 1 . 1 8 8 GLN CA C 13 58.853 0.3 . 1 . . . . . 8 GLN CA . 51527 1 24 . 1 . 1 8 8 GLN CB C 13 29.019 0.3 . 1 . . . . . 8 GLN CB . 51527 1 25 . 1 . 1 9 9 ILE H H 1 8.577 0.02 . 1 . . . . . 9 ILE HN . 51527 1 26 . 1 . 1 9 9 ILE CA C 13 66.330 0.3 . 1 . . . . . 9 ILE CA . 51527 1 27 . 1 . 1 9 9 ILE CB C 13 37.649 0.3 . 1 . . . . . 9 ILE CB . 51527 1 28 . 1 . 1 9 9 ILE N N 15 120.133 0.1 . 1 . . . . . 9 ILE N . 51527 1 29 . 1 . 1 10 10 ALA H H 1 8.094 0.02 . 1 . . . . . 10 ALA HN . 51527 1 30 . 1 . 1 10 10 ALA CA C 13 55.363 0.3 . 1 . . . . . 10 ALA CA . 51527 1 31 . 1 . 1 10 10 ALA CB C 13 17.782 0.3 . 1 . . . . . 10 ALA CB . 51527 1 32 . 1 . 1 10 10 ALA N N 15 121.821 0.1 . 1 . . . . . 10 ALA N . 51527 1 33 . 1 . 1 11 11 GLU H H 1 7.862 0.02 . 1 . . . . . 11 GLU HN . 51527 1 34 . 1 . 1 11 11 GLU CA C 13 59.353 0.3 . 1 . . . . . 11 GLU CA . 51527 1 35 . 1 . 1 11 11 GLU CB C 13 29.141 0.3 . 1 . . . . . 11 GLU CB . 51527 1 36 . 1 . 1 11 11 GLU N N 15 119.662 0.1 . 1 . . . . . 11 GLU N . 51527 1 37 . 1 . 1 13 13 LYS H H 1 9.088 0.02 . 1 . . . . . 13 LYS HN . 51527 1 38 . 1 . 1 13 13 LYS CA C 13 59.905 0.3 . 1 . . . . . 13 LYS CA . 51527 1 39 . 1 . 1 13 13 LYS CB C 13 31.745 0.3 . 1 . . . . . 13 LYS CB . 51527 1 40 . 1 . 1 13 13 LYS N N 15 123.695 0.1 . 1 . . . . . 13 LYS N . 51527 1 41 . 1 . 1 14 14 GLU CA C 13 59.147 0.3 . 1 . . . . . 14 GLU CA . 51527 1 42 . 1 . 1 14 14 GLU CB C 13 29.214 0.3 . 1 . . . . . 14 GLU CB . 51527 1 43 . 1 . 1 15 15 ALA H H 1 7.839 0.02 . 1 . . . . . 15 ALA HN . 51527 1 44 . 1 . 1 15 15 ALA CA C 13 54.983 0.3 . 1 . . . . . 15 ALA CA . 51527 1 45 . 1 . 1 15 15 ALA CB C 13 18.052 0.3 . 1 . . . . . 15 ALA CB . 51527 1 46 . 1 . 1 15 15 ALA N N 15 121.831 0.1 . 1 . . . . . 15 ALA N . 51527 1 47 . 1 . 1 16 16 PHE CA C 13 61.867 0.3 . 1 . . . . . 16 PHE CA . 51527 1 48 . 1 . 1 17 17 SER H H 1 8.023 0.02 . 1 . . . . . 17 SER HN . 51527 1 49 . 1 . 1 17 17 SER CA C 13 61.363 0.3 . 1 . . . . . 17 SER CA . 51527 1 50 . 1 . 1 17 17 SER CB C 13 63.391 0.3 . 1 . . . . . 17 SER CB . 51527 1 51 . 1 . 1 17 17 SER N N 15 113.701 0.1 . 1 . . . . . 17 SER N . 51527 1 52 . 1 . 1 18 18 LEU H H 1 7.405 0.02 . 1 . . . . . 18 LEU HN . 51527 1 53 . 1 . 1 18 18 LEU CA C 13 56.992 0.3 . 1 . . . . . 18 LEU CA . 51527 1 54 . 1 . 1 18 18 LEU CB C 13 41.209 0.3 . 1 . . . . . 18 LEU CB . 51527 1 55 . 1 . 1 18 18 LEU N N 15 120.167 0.1 . 1 . . . . . 18 LEU N . 51527 1 56 . 1 . 1 19 19 PHE H H 1 7.096 0.02 . 1 . . . . . 19 PHE HN . 51527 1 57 . 1 . 1 19 19 PHE CA C 13 58.769 0.3 . 1 . . . . . 19 PHE CA . 51527 1 58 . 1 . 1 19 19 PHE CB C 13 41.507 0.3 . 1 . . . . . 19 PHE CB . 51527 1 59 . 1 . 1 19 19 PHE N N 15 112.885 0.1 . 1 . . . . . 19 PHE N . 51527 1 60 . 1 . 1 20 20 ASP H H 1 7.636 0.02 . 1 . . . . . 20 ASP HN . 51527 1 61 . 1 . 1 20 20 ASP CA C 13 52.186 0.3 . 1 . . . . . 20 ASP CA . 51527 1 62 . 1 . 1 20 20 ASP CB C 13 39.257 0.3 . 1 . . . . . 20 ASP CB . 51527 1 63 . 1 . 1 20 20 ASP N N 15 117.075 0.1 . 1 . . . . . 20 ASP N . 51527 1 64 . 1 . 1 21 21 LYS H H 1 7.604 0.02 . 1 . . . . . 21 LYS HN . 51527 1 65 . 1 . 1 21 21 LYS CA C 13 57.734 0.3 . 1 . . . . . 21 LYS CA . 51527 1 66 . 1 . 1 21 21 LYS CB C 13 32.329 0.3 . 1 . . . . . 21 LYS CB . 51527 1 67 . 1 . 1 21 21 LYS N N 15 123.978 0.1 . 1 . . . . . 21 LYS N . 51527 1 68 . 1 . 1 22 22 ASP H H 1 8.148 0.02 . 1 . . . . . 22 ASP HN . 51527 1 69 . 1 . 1 22 22 ASP CA C 13 52.645 0.3 . 1 . . . . . 22 ASP CA . 51527 1 70 . 1 . 1 22 22 ASP CB C 13 39.567 0.3 . 1 . . . . . 22 ASP CB . 51527 1 71 . 1 . 1 22 22 ASP N N 15 114.383 0.1 . 1 . . . . . 22 ASP N . 51527 1 72 . 1 . 1 23 23 GLY H H 1 7.674 0.02 . 1 . . . . . 23 GLY HN . 51527 1 73 . 1 . 1 23 23 GLY CA C 13 47.150 0.3 . 1 . . . . . 23 GLY CA . 51527 1 74 . 1 . 1 23 23 GLY N N 15 109.368 0.1 . 1 . . . . . 23 GLY N . 51527 1 75 . 1 . 1 24 24 ASP H H 1 8.464 0.02 . 1 . . . . . 24 ASP HN . 51527 1 76 . 1 . 1 24 24 ASP CA C 13 53.598 0.3 . 1 . . . . . 24 ASP CA . 51527 1 77 . 1 . 1 24 24 ASP CB C 13 40.426 0.3 . 1 . . . . . 24 ASP CB . 51527 1 78 . 1 . 1 24 24 ASP N N 15 121.049 0.1 . 1 . . . . . 24 ASP N . 51527 1 79 . 1 . 1 25 25 GLY H H 1 10.576 0.02 . 1 . . . . . 25 GLY HN . 51527 1 80 . 1 . 1 25 25 GLY CA C 13 45.230 0.3 . 1 . . . . . 25 GLY CA . 51527 1 81 . 1 . 1 25 25 GLY N N 15 113.107 0.1 . 1 . . . . . 25 GLY N . 51527 1 82 . 1 . 1 26 26 THR H H 1 8.253 0.02 . 1 . . . . . 26 THR HN . 51527 1 83 . 1 . 1 26 26 THR CA C 13 59.497 0.3 . 1 . . . . . 26 THR CA . 51527 1 84 . 1 . 1 26 26 THR CB C 13 72.633 0.3 . 1 . . . . . 26 THR CB . 51527 1 85 . 1 . 1 26 26 THR N N 15 112.482 0.1 . 1 . . . . . 26 THR N . 51527 1 86 . 1 . 1 27 27 ILE H H 1 9.945 0.02 . 1 . . . . . 27 ILE HN . 51527 1 87 . 1 . 1 27 27 ILE CA C 13 60.665 0.3 . 1 . . . . . 27 ILE CA . 51527 1 88 . 1 . 1 27 27 ILE CB C 13 40.153 0.3 . 1 . . . . . 27 ILE CB . 51527 1 89 . 1 . 1 27 27 ILE N N 15 127.521 0.1 . 1 . . . . . 27 ILE N . 51527 1 90 . 1 . 1 28 28 THR H H 1 8.474 0.02 . 1 . . . . . 28 THR HN . 51527 1 91 . 1 . 1 28 28 THR CA C 13 59.153 0.3 . 1 . . . . . 28 THR CA . 51527 1 92 . 1 . 1 28 28 THR CB C 13 72.587 0.3 . 1 . . . . . 28 THR CB . 51527 1 93 . 1 . 1 28 28 THR N N 15 116.925 0.1 . 1 . . . . . 28 THR N . 51527 1 94 . 1 . 1 29 29 THR H H 1 9.231 0.02 . 1 . . . . . 29 THR HN . 51527 1 95 . 1 . 1 29 29 THR CA C 13 65.954 0.3 . 1 . . . . . 29 THR CA . 51527 1 96 . 1 . 1 29 29 THR CB C 13 67.809 0.3 . 1 . . . . . 29 THR CB . 51527 1 97 . 1 . 1 29 29 THR N N 15 112.778 0.1 . 1 . . . . . 29 THR N . 51527 1 98 . 1 . 1 30 30 LYS H H 1 7.559 0.02 . 1 . . . . . 30 LYS HN . 51527 1 99 . 1 . 1 30 30 LYS CA C 13 58.961 0.3 . 1 . . . . . 30 LYS CA . 51527 1 100 . 1 . 1 30 30 LYS CB C 13 32.456 0.3 . 1 . . . . . 30 LYS CB . 51527 1 101 . 1 . 1 30 30 LYS N N 15 121.181 0.1 . 1 . . . . . 30 LYS N . 51527 1 102 . 1 . 1 31 31 GLU H H 1 7.788 0.02 . 1 . . . . . 31 GLU HN . 51527 1 103 . 1 . 1 31 31 GLU CA C 13 59.563 0.3 . 1 . . . . . 31 GLU CA . 51527 1 104 . 1 . 1 31 31 GLU CB C 13 29.400 0.3 . 1 . . . . . 31 GLU CB . 51527 1 105 . 1 . 1 31 31 GLU N N 15 122.625 0.1 . 1 . . . . . 31 GLU N . 51527 1 106 . 1 . 1 32 32 LEU H H 1 8.614 0.02 . 1 . . . . . 32 LEU HN . 51527 1 107 . 1 . 1 32 32 LEU CA C 13 58.016 0.3 . 1 . . . . . 32 LEU CA . 51527 1 108 . 1 . 1 32 32 LEU CB C 13 41.879 0.3 . 1 . . . . . 32 LEU CB . 51527 1 109 . 1 . 1 32 32 LEU N N 15 120.482 0.1 . 1 . . . . . 32 LEU N . 51527 1 110 . 1 . 1 33 33 GLY H H 1 8.749 0.02 . 1 . . . . . 33 GLY HN . 51527 1 111 . 1 . 1 33 33 GLY CA C 13 48.188 0.3 . 1 . . . . . 33 GLY CA . 51527 1 112 . 1 . 1 33 33 GLY N N 15 105.975 0.1 . 1 . . . . . 33 GLY N . 51527 1 113 . 1 . 1 34 34 THR H H 1 8.055 0.02 . 1 . . . . . 34 THR HN . 51527 1 114 . 1 . 1 34 34 THR CA C 13 66.932 0.3 . 1 . . . . . 34 THR CA . 51527 1 115 . 1 . 1 34 34 THR CB C 13 68.619 0.3 . 1 . . . . . 34 THR CB . 51527 1 116 . 1 . 1 34 34 THR N N 15 118.931 0.1 . 1 . . . . . 34 THR N . 51527 1 117 . 1 . 1 35 35 VAL H H 1 7.732 0.02 . 1 . . . . . 35 VAL HN . 51527 1 118 . 1 . 1 35 35 VAL CA C 13 62.694 0.3 . 1 . . . . . 35 VAL CA . 51527 1 119 . 1 . 1 35 35 VAL CB C 13 30.204 0.3 . 1 . . . . . 35 VAL CB . 51527 1 120 . 1 . 1 35 35 VAL N N 15 122.893 0.1 . 1 . . . . . 35 VAL N . 51527 1 121 . 1 . 1 36 36 MET H H 1 8.358 0.02 . 1 . . . . . 36 MET HN . 51527 1 122 . 1 . 1 36 36 MET CA C 13 59.644 0.3 . 1 . . . . . 36 MET CA . 51527 1 123 . 1 . 1 36 36 MET CB C 13 29.515 0.3 . 1 . . . . . 36 MET CB . 51527 1 124 . 1 . 1 36 36 MET N N 15 118.976 0.1 . 1 . . . . . 36 MET N . 51527 1 125 . 1 . 1 37 37 ARG H H 1 8.500 0.02 . 1 . . . . . 37 ARG HN . 51527 1 126 . 1 . 1 37 37 ARG CA C 13 59.707 0.3 . 1 . . . . . 37 ARG CA . 51527 1 127 . 1 . 1 37 37 ARG CB C 13 29.091 0.3 . 1 . . . . . 37 ARG CB . 51527 1 128 . 1 . 1 37 37 ARG N N 15 118.639 0.1 . 1 . . . . . 37 ARG N . 51527 1 129 . 1 . 1 38 38 SER CA C 13 61.966 0.3 . 1 . . . . . 38 SER CA . 51527 1 130 . 1 . 1 38 38 SER CB C 13 64.504 0.3 . 1 . . . . . 38 SER CB . 51527 1 131 . 1 . 1 39 39 LEU H H 1 7.384 0.02 . 1 . . . . . 39 LEU HN . 51527 1 132 . 1 . 1 39 39 LEU CA C 13 54.249 0.3 . 1 . . . . . 39 LEU CA . 51527 1 133 . 1 . 1 39 39 LEU CB C 13 41.593 0.3 . 1 . . . . . 39 LEU CB . 51527 1 134 . 1 . 1 39 39 LEU N N 15 119.391 0.1 . 1 . . . . . 39 LEU N . 51527 1 135 . 1 . 1 40 40 GLY H H 1 7.787 0.02 . 1 . . . . . 40 GLY HN . 51527 1 136 . 1 . 1 40 40 GLY CA C 13 45.507 0.3 . 1 . . . . . 40 GLY CA . 51527 1 137 . 1 . 1 40 40 GLY N N 15 106.575 0.1 . 1 . . . . . 40 GLY N . 51527 1 138 . 1 . 1 41 41 GLN H H 1 7.958 0.02 . 1 . . . . . 41 GLN HN . 51527 1 139 . 1 . 1 41 41 GLN CA C 13 53.609 0.3 . 1 . . . . . 41 GLN CA . 51527 1 140 . 1 . 1 41 41 GLN CB C 13 30.181 0.3 . 1 . . . . . 41 GLN CB . 51527 1 141 . 1 . 1 41 41 GLN N N 15 118.440 0.1 . 1 . . . . . 41 GLN N . 51527 1 142 . 1 . 1 42 42 ASN H H 1 8.595 0.02 . 1 . . . . . 42 ASN HN . 51527 1 143 . 1 . 1 42 42 ASN CA C 13 51.154 0.3 . 1 . . . . . 42 ASN CA . 51527 1 144 . 1 . 1 42 42 ASN CB C 13 39.313 0.3 . 1 . . . . . 42 ASN CB . 51527 1 145 . 1 . 1 42 42 ASN N N 15 116.227 0.1 . 1 . . . . . 42 ASN N . 51527 1 146 . 1 . 1 43 43 PRO CA C 13 62.212 0.3 . 1 . . . . . 43 PRO CA . 51527 1 147 . 1 . 1 43 43 PRO CB C 13 31.815 0.3 . 1 . . . . . 43 PRO CB . 51527 1 148 . 1 . 1 44 44 THR H H 1 8.773 0.02 . 1 . . . . . 44 THR HN . 51527 1 149 . 1 . 1 44 44 THR CA C 13 60.310 0.3 . 1 . . . . . 44 THR CA . 51527 1 150 . 1 . 1 44 44 THR CB C 13 71.078 0.3 . 1 . . . . . 44 THR CB . 51527 1 151 . 1 . 1 44 44 THR N N 15 113.001 0.1 . 1 . . . . . 44 THR N . 51527 1 152 . 1 . 1 45 45 GLU H H 1 8.779 0.02 . 1 . . . . . 45 GLU HN . 51527 1 153 . 1 . 1 45 45 GLU CA C 13 59.871 0.3 . 1 . . . . . 45 GLU CA . 51527 1 154 . 1 . 1 45 45 GLU CB C 13 28.909 0.3 . 1 . . . . . 45 GLU CB . 51527 1 155 . 1 . 1 45 45 GLU N N 15 120.917 0.1 . 1 . . . . . 45 GLU N . 51527 1 156 . 1 . 1 46 46 ALA H H 1 8.239 0.02 . 1 . . . . . 46 ALA HN . 51527 1 157 . 1 . 1 46 46 ALA CA C 13 54.897 0.3 . 1 . . . . . 46 ALA CA . 51527 1 158 . 1 . 1 46 46 ALA CB C 13 18.168 0.3 . 1 . . . . . 46 ALA CB . 51527 1 159 . 1 . 1 46 46 ALA N N 15 121.094 0.1 . 1 . . . . . 46 ALA N . 51527 1 160 . 1 . 1 47 47 GLU H H 1 7.697 0.02 . 1 . . . . . 47 GLU HN . 51527 1 161 . 1 . 1 47 47 GLU CA C 13 58.886 0.3 . 1 . . . . . 47 GLU CA . 51527 1 162 . 1 . 1 47 47 GLU CB C 13 29.654 0.3 . 1 . . . . . 47 GLU CB . 51527 1 163 . 1 . 1 47 47 GLU N N 15 118.818 0.1 . 1 . . . . . 47 GLU N . 51527 1 164 . 1 . 1 48 48 LEU H H 1 8.147 0.02 . 1 . . . . . 48 LEU HN . 51527 1 165 . 1 . 1 48 48 LEU CA C 13 57.838 0.3 . 1 . . . . . 48 LEU CA . 51527 1 166 . 1 . 1 48 48 LEU CB C 13 42.583 0.3 . 1 . . . . . 48 LEU CB . 51527 1 167 . 1 . 1 48 48 LEU N N 15 120.323 0.1 . 1 . . . . . 48 LEU N . 51527 1 168 . 1 . 1 49 49 GLN H H 1 8.167 0.02 . 1 . . . . . 49 GLN HN . 51527 1 169 . 1 . 1 49 49 GLN CA C 13 58.489 0.3 . 1 . . . . . 49 GLN CA . 51527 1 170 . 1 . 1 49 49 GLN CB C 13 28.302 0.3 . 1 . . . . . 49 GLN CB . 51527 1 171 . 1 . 1 49 49 GLN N N 15 118.450 0.1 . 1 . . . . . 49 GLN N . 51527 1 172 . 1 . 1 50 50 ASP H H 1 8.099 0.02 . 1 . . . . . 50 ASP HN . 51527 1 173 . 1 . 1 50 50 ASP CA C 13 57.537 0.3 . 1 . . . . . 50 ASP CA . 51527 1 174 . 1 . 1 50 50 ASP CB C 13 40.447 0.3 . 1 . . . . . 50 ASP CB . 51527 1 175 . 1 . 1 50 50 ASP N N 15 120.168 0.1 . 1 . . . . . 50 ASP N . 51527 1 176 . 1 . 1 52 52 ILE CA C 13 62.087 0.3 . 1 . . . . . 52 ILE CA . 51527 1 177 . 1 . 1 53 53 ASN H H 1 8.609 0.02 . 1 . . . . . 53 ASN HN . 51527 1 178 . 1 . 1 53 53 ASN CA C 13 55.807 0.3 . 1 . . . . . 53 ASN CA . 51527 1 179 . 1 . 1 53 53 ASN CB C 13 38.055 0.3 . 1 . . . . . 53 ASN CB . 51527 1 180 . 1 . 1 53 53 ASN N N 15 119.094 0.1 . 1 . . . . . 53 ASN N . 51527 1 181 . 1 . 1 54 54 GLU H H 1 7.432 0.02 . 1 . . . . . 54 GLU HN . 51527 1 182 . 1 . 1 54 54 GLU CA C 13 58.595 0.3 . 1 . . . . . 54 GLU CA . 51527 1 183 . 1 . 1 54 54 GLU CB C 13 30.300 0.3 . 1 . . . . . 54 GLU CB . 51527 1 184 . 1 . 1 54 54 GLU N N 15 116.080 0.1 . 1 . . . . . 54 GLU N . 51527 1 185 . 1 . 1 55 55 VAL H H 1 7.221 0.02 . 1 . . . . . 55 VAL HN . 51527 1 186 . 1 . 1 55 55 VAL CA C 13 60.856 0.3 . 1 . . . . . 55 VAL CA . 51527 1 187 . 1 . 1 55 55 VAL CB C 13 32.831 0.3 . 1 . . . . . 55 VAL CB . 51527 1 188 . 1 . 1 55 55 VAL N N 15 111.622 0.1 . 1 . . . . . 55 VAL N . 51527 1 189 . 1 . 1 56 56 ASP H H 1 7.638 0.02 . 1 . . . . . 56 ASP HN . 51527 1 190 . 1 . 1 56 56 ASP CA C 13 53.426 0.3 . 1 . . . . . 56 ASP CA . 51527 1 191 . 1 . 1 56 56 ASP CB C 13 40.630 0.3 . 1 . . . . . 56 ASP CB . 51527 1 192 . 1 . 1 56 56 ASP N N 15 121.673 0.1 . 1 . . . . . 56 ASP N . 51527 1 193 . 1 . 1 57 57 ALA H H 1 8.000 0.02 . 1 . . . . . 57 ALA HN . 51527 1 194 . 1 . 1 57 57 ALA CA C 13 54.345 0.3 . 1 . . . . . 57 ALA CA . 51527 1 195 . 1 . 1 57 57 ALA CB C 13 19.828 0.3 . 1 . . . . . 57 ALA CB . 51527 1 196 . 1 . 1 57 57 ALA N N 15 131.095 0.1 . 1 . . . . . 57 ALA N . 51527 1 197 . 1 . 1 58 58 ASP H H 1 8.234 0.02 . 1 . . . . . 58 ASP HN . 51527 1 198 . 1 . 1 58 58 ASP CA C 13 52.590 0.3 . 1 . . . . . 58 ASP CA . 51527 1 199 . 1 . 1 58 58 ASP CB C 13 39.919 0.3 . 1 . . . . . 58 ASP CB . 51527 1 200 . 1 . 1 58 58 ASP N N 15 114.117 0.1 . 1 . . . . . 58 ASP N . 51527 1 201 . 1 . 1 59 59 GLY H H 1 7.571 0.02 . 1 . . . . . 59 GLY HN . 51527 1 202 . 1 . 1 59 59 GLY CA C 13 47.007 0.3 . 1 . . . . . 59 GLY CA . 51527 1 203 . 1 . 1 59 59 GLY N N 15 108.585 0.1 . 1 . . . . . 59 GLY N . 51527 1 204 . 1 . 1 60 60 ASN H H 1 8.163 0.02 . 1 . . . . . 60 ASN HN . 51527 1 205 . 1 . 1 60 60 ASN CA C 13 52.516 0.3 . 1 . . . . . 60 ASN CA . 51527 1 206 . 1 . 1 60 60 ASN CB C 13 37.577 0.3 . 1 . . . . . 60 ASN CB . 51527 1 207 . 1 . 1 60 60 ASN N N 15 118.943 0.1 . 1 . . . . . 60 ASN N . 51527 1 208 . 1 . 1 61 61 GLY H H 1 10.608 0.02 . 1 . . . . . 61 GLY HN . 51527 1 209 . 1 . 1 61 61 GLY CA C 13 45.399 0.3 . 1 . . . . . 61 GLY CA . 51527 1 210 . 1 . 1 61 61 GLY N N 15 113.663 0.1 . 1 . . . . . 61 GLY N . 51527 1 211 . 1 . 1 62 62 THR H H 1 7.661 0.02 . 1 . . . . . 62 THR HN . 51527 1 212 . 1 . 1 62 62 THR CA C 13 59.106 0.3 . 1 . . . . . 62 THR CA . 51527 1 213 . 1 . 1 62 62 THR CB C 13 72.228 0.3 . 1 . . . . . 62 THR CB . 51527 1 214 . 1 . 1 62 62 THR N N 15 108.556 0.1 . 1 . . . . . 62 THR N . 51527 1 215 . 1 . 1 63 63 ILE H H 1 8.910 0.02 . 1 . . . . . 63 ILE HN . 51527 1 216 . 1 . 1 63 63 ILE CA C 13 59.036 0.3 . 1 . . . . . 63 ILE CA . 51527 1 217 . 1 . 1 63 63 ILE CB C 13 39.298 0.3 . 1 . . . . . 63 ILE CB . 51527 1 218 . 1 . 1 63 63 ILE N N 15 124.498 0.1 . 1 . . . . . 63 ILE N . 51527 1 219 . 1 . 1 64 64 ASP H H 1 8.964 0.02 . 1 . . . . . 64 ASP HN . 51527 1 220 . 1 . 1 64 64 ASP CA C 13 51.933 0.3 . 1 . . . . . 64 ASP CA . 51527 1 221 . 1 . 1 64 64 ASP CB C 13 42.208 0.3 . 1 . . . . . 64 ASP CB . 51527 1 222 . 1 . 1 64 64 ASP N N 15 128.909 0.1 . 1 . . . . . 64 ASP N . 51527 1 223 . 1 . 1 65 65 PHE H H 1 8.994 0.02 . 1 . . . . . 65 PHE HN . 51527 1 224 . 1 . 1 65 65 PHE CA C 13 62.948 0.3 . 1 . . . . . 65 PHE CA . 51527 1 225 . 1 . 1 65 65 PHE CB C 13 35.992 0.3 . 1 . . . . . 65 PHE CB . 51527 1 226 . 1 . 1 65 65 PHE N N 15 118.618 0.1 . 1 . . . . . 65 PHE N . 51527 1 227 . 1 . 1 66 66 PRO CA C 13 66.595 0.3 . 1 . . . . . 66 PRO CA . 51527 1 228 . 1 . 1 66 66 PRO CB C 13 30.521 0.3 . 1 . . . . . 66 PRO CB . 51527 1 229 . 1 . 1 67 67 GLU H H 1 8.440 0.02 . 1 . . . . . 67 GLU HN . 51527 1 230 . 1 . 1 67 67 GLU CA C 13 59.109 0.3 . 1 . . . . . 67 GLU CA . 51527 1 231 . 1 . 1 67 67 GLU CB C 13 30.083 0.3 . 1 . . . . . 67 GLU CB . 51527 1 232 . 1 . 1 67 67 GLU N N 15 118.340 0.1 . 1 . . . . . 67 GLU N . 51527 1 233 . 1 . 1 68 68 PHE H H 1 8.812 0.02 . 1 . . . . . 68 PHE HN . 51527 1 234 . 1 . 1 68 68 PHE CA C 13 61.148 0.3 . 1 . . . . . 68 PHE CA . 51527 1 235 . 1 . 1 68 68 PHE CB C 13 40.431 0.3 . 1 . . . . . 68 PHE CB . 51527 1 236 . 1 . 1 68 68 PHE N N 15 124.133 0.1 . 1 . . . . . 68 PHE N . 51527 1 237 . 1 . 1 69 69 LEU H H 1 8.810 0.02 . 1 . . . . . 69 LEU HN . 51527 1 238 . 1 . 1 69 69 LEU CA C 13 57.631 0.3 . 1 . . . . . 69 LEU CA . 51527 1 239 . 1 . 1 69 69 LEU CB C 13 41.304 0.3 . 1 . . . . . 69 LEU CB . 51527 1 240 . 1 . 1 69 69 LEU N N 15 120.677 0.1 . 1 . . . . . 69 LEU N . 51527 1 241 . 1 . 1 70 70 THR H H 1 7.959 0.02 . 1 . . . . . 70 THR HN . 51527 1 242 . 1 . 1 70 70 THR CA C 13 66.490 0.3 . 1 . . . . . 70 THR CA . 51527 1 243 . 1 . 1 70 70 THR CB C 13 68.584 0.3 . 1 . . . . . 70 THR CB . 51527 1 244 . 1 . 1 70 70 THR N N 15 115.672 0.1 . 1 . . . . . 70 THR N . 51527 1 245 . 1 . 1 71 71 MET H H 1 7.607 0.02 . 1 . . . . . 71 MET HN . 51527 1 246 . 1 . 1 71 71 MET CA C 13 58.283 0.3 . 1 . . . . . 71 MET CA . 51527 1 247 . 1 . 1 71 71 MET CB C 13 31.751 0.3 . 1 . . . . . 71 MET CB . 51527 1 248 . 1 . 1 71 71 MET N N 15 120.691 0.1 . 1 . . . . . 71 MET N . 51527 1 249 . 1 . 1 72 72 MET CA C 13 59.224 0.3 . 1 . . . . . 72 MET CA . 51527 1 250 . 1 . 1 72 72 MET CB C 13 29.471 0.3 . 1 . . . . . 72 MET CB . 51527 1 251 . 1 . 1 73 73 ALA H H 1 7.905 0.02 . 1 . . . . . 73 ALA HN . 51527 1 252 . 1 . 1 73 73 ALA CA C 13 54.745 0.3 . 1 . . . . . 73 ALA CA . 51527 1 253 . 1 . 1 73 73 ALA CB C 13 17.757 0.3 . 1 . . . . . 73 ALA CB . 51527 1 254 . 1 . 1 73 73 ALA N N 15 120.780 0.1 . 1 . . . . . 73 ALA N . 51527 1 255 . 1 . 1 74 74 ARG H H 1 7.492 0.02 . 1 . . . . . 74 ARG HN . 51527 1 256 . 1 . 1 74 74 ARG CA C 13 58.583 0.3 . 1 . . . . . 74 ARG CA . 51527 1 257 . 1 . 1 74 74 ARG CB C 13 30.099 0.3 . 1 . . . . . 74 ARG CB . 51527 1 258 . 1 . 1 74 74 ARG N N 15 116.531 0.1 . 1 . . . . . 74 ARG N . 51527 1 259 . 1 . 1 79 79 THR CA C 13 62.991 0.3 . 1 . . . . . 79 THR CA . 51527 1 260 . 1 . 1 79 79 THR CB C 13 69.082 0.3 . 1 . . . . . 79 THR CB . 51527 1 261 . 1 . 1 80 80 ASP H H 1 8.484 0.02 . 1 . . . . . 80 ASP HN . 51527 1 262 . 1 . 1 80 80 ASP CA C 13 54.835 0.3 . 1 . . . . . 80 ASP CA . 51527 1 263 . 1 . 1 80 80 ASP CB C 13 40.773 0.3 . 1 . . . . . 80 ASP CB . 51527 1 264 . 1 . 1 80 80 ASP N N 15 122.550 0.1 . 1 . . . . . 80 ASP N . 51527 1 265 . 1 . 1 81 81 SER H H 1 8.013 0.02 . 1 . . . . . 81 SER HN . 51527 1 266 . 1 . 1 81 81 SER CA C 13 58.572 0.3 . 1 . . . . . 81 SER CA . 51527 1 267 . 1 . 1 81 81 SER CB C 13 63.826 0.3 . 1 . . . . . 81 SER CB . 51527 1 268 . 1 . 1 81 81 SER N N 15 115.615 0.1 . 1 . . . . . 81 SER N . 51527 1 269 . 1 . 1 83 83 GLU CA C 13 59.735 0.3 . 1 . . . . . 83 GLU CA . 51527 1 270 . 1 . 1 83 83 GLU CB C 13 28.952 0.3 . 1 . . . . . 83 GLU CB . 51527 1 271 . 1 . 1 84 84 GLU H H 1 7.974 0.02 . 1 . . . . . 84 GLU HN . 51527 1 272 . 1 . 1 84 84 GLU CA C 13 59.309 0.3 . 1 . . . . . 84 GLU CA . 51527 1 273 . 1 . 1 84 84 GLU CB C 13 30.378 0.3 . 1 . . . . . 84 GLU CB . 51527 1 274 . 1 . 1 84 84 GLU N N 15 118.460 0.1 . 1 . . . . . 84 GLU N . 51527 1 275 . 1 . 1 85 85 ILE H H 1 8.035 0.02 . 1 . . . . . 85 ILE HN . 51527 1 276 . 1 . 1 85 85 ILE CA C 13 65.424 0.3 . 1 . . . . . 85 ILE CA . 51527 1 277 . 1 . 1 85 85 ILE CB C 13 36.907 0.3 . 1 . . . . . 85 ILE CB . 51527 1 278 . 1 . 1 85 85 ILE N N 15 121.879 0.1 . 1 . . . . . 85 ILE N . 51527 1 279 . 1 . 1 86 86 ARG H H 1 8.557 0.02 . 1 . . . . . 86 ARG HN . 51527 1 280 . 1 . 1 86 86 ARG CA C 13 60.007 0.3 . 1 . . . . . 86 ARG CA . 51527 1 281 . 1 . 1 86 86 ARG CB C 13 29.637 0.3 . 1 . . . . . 86 ARG CB . 51527 1 282 . 1 . 1 86 86 ARG N N 15 122.206 0.1 . 1 . . . . . 86 ARG N . 51527 1 283 . 1 . 1 87 87 GLU H H 1 8.028 0.02 . 1 . . . . . 87 GLU HN . 51527 1 284 . 1 . 1 87 87 GLU CA C 13 59.165 0.3 . 1 . . . . . 87 GLU CA . 51527 1 285 . 1 . 1 87 87 GLU N N 15 119.014 0.1 . 1 . . . . . 87 GLU N . 51527 1 286 . 1 . 1 88 88 ALA CA C 13 54.926 0.3 . 1 . . . . . 88 ALA CA . 51527 1 287 . 1 . 1 88 88 ALA CB C 13 17.646 0.3 . 1 . . . . . 88 ALA CB . 51527 1 288 . 1 . 1 89 89 PHE H H 1 8.608 0.02 . 1 . . . . . 89 PHE HN . 51527 1 289 . 1 . 1 89 89 PHE CA C 13 58.997 0.3 . 1 . . . . . 89 PHE CA . 51527 1 290 . 1 . 1 89 89 PHE CB C 13 38.827 0.3 . 1 . . . . . 89 PHE CB . 51527 1 291 . 1 . 1 89 89 PHE N N 15 119.066 0.1 . 1 . . . . . 89 PHE N . 51527 1 292 . 1 . 1 90 90 ARG H H 1 7.778 0.02 . 1 . . . . . 90 ARG HN . 51527 1 293 . 1 . 1 90 90 ARG CA C 13 58.594 0.3 . 1 . . . . . 90 ARG CA . 51527 1 294 . 1 . 1 90 90 ARG CB C 13 29.756 0.3 . 1 . . . . . 90 ARG CB . 51527 1 295 . 1 . 1 90 90 ARG N N 15 116.271 0.1 . 1 . . . . . 90 ARG N . 51527 1 296 . 1 . 1 91 91 VAL H H 1 8.707 0.02 . 1 . . . . . 91 VAL HN . 51527 1 297 . 1 . 1 91 91 VAL CA C 13 66.942 0.3 . 1 . . . . . 91 VAL CA . 51527 1 298 . 1 . 1 91 91 VAL CB C 13 31.363 0.3 . 1 . . . . . 91 VAL CB . 51527 1 299 . 1 . 1 91 91 VAL N N 15 119.558 0.1 . 1 . . . . . 91 VAL N . 51527 1 300 . 1 . 1 92 92 PHE CA C 13 59.969 0.3 . 1 . . . . . 92 PHE CA . 51527 1 301 . 1 . 1 92 92 PHE CB C 13 38.565 0.3 . 1 . . . . . 92 PHE CB . 51527 1 302 . 1 . 1 93 93 ASP H H 1 7.809 0.02 . 1 . . . . . 93 ASP HN . 51527 1 303 . 1 . 1 93 93 ASP CA C 13 52.049 0.3 . 1 . . . . . 93 ASP CA . 51527 1 304 . 1 . 1 93 93 ASP CB C 13 38.710 0.3 . 1 . . . . . 93 ASP CB . 51527 1 305 . 1 . 1 93 93 ASP N N 15 117.158 0.1 . 1 . . . . . 93 ASP N . 51527 1 306 . 1 . 1 94 94 LYS H H 1 7.600 0.02 . 1 . . . . . 94 LYS HN . 51527 1 307 . 1 . 1 94 94 LYS CA C 13 58.368 0.3 . 1 . . . . . 94 LYS CA . 51527 1 308 . 1 . 1 94 94 LYS CB C 13 32.300 0.3 . 1 . . . . . 94 LYS CB . 51527 1 309 . 1 . 1 94 94 LYS N N 15 125.312 0.1 . 1 . . . . . 94 LYS N . 51527 1 310 . 1 . 1 95 95 ASP H H 1 8.323 0.02 . 1 . . . . . 95 ASP HN . 51527 1 311 . 1 . 1 95 95 ASP CA C 13 52.880 0.3 . 1 . . . . . 95 ASP CA . 51527 1 312 . 1 . 1 95 95 ASP CB C 13 39.689 0.3 . 1 . . . . . 95 ASP CB . 51527 1 313 . 1 . 1 95 95 ASP N N 15 114.580 0.1 . 1 . . . . . 95 ASP N . 51527 1 314 . 1 . 1 96 96 GLY H H 1 7.771 0.02 . 1 . . . . . 96 GLY HN . 51527 1 315 . 1 . 1 96 96 GLY CA C 13 46.992 0.3 . 1 . . . . . 96 GLY CA . 51527 1 316 . 1 . 1 96 96 GLY N N 15 109.393 0.1 . 1 . . . . . 96 GLY N . 51527 1 317 . 1 . 1 97 97 ASN H H 1 8.388 0.02 . 1 . . . . . 97 ASN HN . 51527 1 318 . 1 . 1 97 97 ASN CA C 13 52.544 0.3 . 1 . . . . . 97 ASN CA . 51527 1 319 . 1 . 1 97 97 ASN CB C 13 38.203 0.3 . 1 . . . . . 97 ASN CB . 51527 1 320 . 1 . 1 97 97 ASN N N 15 119.873 0.1 . 1 . . . . . 97 ASN N . 51527 1 321 . 1 . 1 98 98 GLY H H 1 10.598 0.02 . 1 . . . . . 98 GLY HN . 51527 1 322 . 1 . 1 98 98 GLY CA C 13 44.864 0.3 . 1 . . . . . 98 GLY CA . 51527 1 323 . 1 . 1 98 98 GLY N N 15 112.885 0.1 . 1 . . . . . 98 GLY N . 51527 1 324 . 1 . 1 99 99 TYR H H 1 7.683 0.02 . 1 . . . . . 99 TYR HN . 51527 1 325 . 1 . 1 99 99 TYR CA C 13 56.018 0.3 . 1 . . . . . 99 TYR CA . 51527 1 326 . 1 . 1 99 99 TYR CB C 13 42.904 0.3 . 1 . . . . . 99 TYR CB . 51527 1 327 . 1 . 1 99 99 TYR N N 15 116.423 0.1 . 1 . . . . . 99 TYR N . 51527 1 328 . 1 . 1 100 100 ILE H H 1 10.173 0.02 . 1 . . . . . 100 ILE HN . 51527 1 329 . 1 . 1 100 100 ILE CA C 13 60.965 0.3 . 1 . . . . . 100 ILE CA . 51527 1 330 . 1 . 1 100 100 ILE CB C 13 38.993 0.3 . 1 . . . . . 100 ILE CB . 51527 1 331 . 1 . 1 100 100 ILE N N 15 127.879 0.1 . 1 . . . . . 100 ILE N . 51527 1 332 . 1 . 1 101 101 SER H H 1 8.999 0.02 . 1 . . . . . 101 SER HN . 51527 1 333 . 1 . 1 101 101 SER CA C 13 55.440 0.3 . 1 . . . . . 101 SER CA . 51527 1 334 . 1 . 1 101 101 SER CB C 13 66.978 0.3 . 1 . . . . . 101 SER CB . 51527 1 335 . 1 . 1 101 101 SER N N 15 123.939 0.1 . 1 . . . . . 101 SER N . 51527 1 336 . 1 . 1 102 102 ALA H H 1 9.294 0.02 . 1 . . . . . 102 ALA HN . 51527 1 337 . 1 . 1 102 102 ALA CA C 13 55.613 0.3 . 1 . . . . . 102 ALA CA . 51527 1 338 . 1 . 1 102 102 ALA CB C 13 17.937 0.3 . 1 . . . . . 102 ALA CB . 51527 1 339 . 1 . 1 102 102 ALA N N 15 123.363 0.1 . 1 . . . . . 102 ALA N . 51527 1 340 . 1 . 1 103 103 ALA H H 1 8.243 0.02 . 1 . . . . . 103 ALA HN . 51527 1 341 . 1 . 1 103 103 ALA CA C 13 55.069 0.3 . 1 . . . . . 103 ALA CA . 51527 1 342 . 1 . 1 103 103 ALA CB C 13 18.222 0.3 . 1 . . . . . 103 ALA CB . 51527 1 343 . 1 . 1 103 103 ALA N N 15 118.772 0.1 . 1 . . . . . 103 ALA N . 51527 1 344 . 1 . 1 104 104 GLU H H 1 7.868 0.02 . 1 . . . . . 104 GLU HN . 51527 1 345 . 1 . 1 104 104 GLU CA C 13 59.324 0.3 . 1 . . . . . 104 GLU CA . 51527 1 346 . 1 . 1 104 104 GLU CB C 13 28.872 0.3 . 1 . . . . . 104 GLU CB . 51527 1 347 . 1 . 1 104 104 GLU N N 15 120.531 0.1 . 1 . . . . . 104 GLU N . 51527 1 348 . 1 . 1 105 105 LEU H H 1 8.415 0.02 . 1 . . . . . 105 LEU HN . 51527 1 349 . 1 . 1 105 105 LEU CA C 13 58.245 0.3 . 1 . . . . . 105 LEU CA . 51527 1 350 . 1 . 1 105 105 LEU CB C 13 41.610 0.3 . 1 . . . . . 105 LEU CB . 51527 1 351 . 1 . 1 105 105 LEU N N 15 121.251 0.1 . 1 . . . . . 105 LEU N . 51527 1 352 . 1 . 1 107 107 HIS CB C 13 30.468 0.3 . 1 . . . . . 107 HIS CB . 51527 1 353 . 1 . 1 108 108 VAL H H 1 7.895 0.02 . 1 . . . . . 108 VAL HN . 51527 1 354 . 1 . 1 108 108 VAL CA C 13 66.824 0.3 . 1 . . . . . 108 VAL CA . 51527 1 355 . 1 . 1 108 108 VAL CB C 13 31.468 0.3 . 1 . . . . . 108 VAL CB . 51527 1 356 . 1 . 1 108 108 VAL N N 15 119.136 0.1 . 1 . . . . . 108 VAL N . 51527 1 357 . 1 . 1 109 109 MET H H 1 8.384 0.02 . 1 . . . . . 109 MET HN . 51527 1 358 . 1 . 1 109 109 MET CA C 13 56.932 0.3 . 1 . . . . . 109 MET CA . 51527 1 359 . 1 . 1 109 109 MET CB C 13 31.607 0.3 . 1 . . . . . 109 MET CB . 51527 1 360 . 1 . 1 109 109 MET N N 15 117.098 0.1 . 1 . . . . . 109 MET N . 51527 1 361 . 1 . 1 110 110 THR H H 1 8.463 0.02 . 1 . . . . . 110 THR HN . 51527 1 362 . 1 . 1 110 110 THR CA C 13 66.441 0.3 . 1 . . . . . 110 THR CA . 51527 1 363 . 1 . 1 110 110 THR CB C 13 68.579 0.3 . 1 . . . . . 110 THR CB . 51527 1 364 . 1 . 1 110 110 THR N N 15 116.724 0.1 . 1 . . . . . 110 THR N . 51527 1 365 . 1 . 1 111 111 ASN H H 1 7.948 0.02 . 1 . . . . . 111 ASN HN . 51527 1 366 . 1 . 1 111 111 ASN CA C 13 55.809 0.3 . 1 . . . . . 111 ASN CA . 51527 1 367 . 1 . 1 111 111 ASN CB C 13 37.640 0.3 . 1 . . . . . 111 ASN CB . 51527 1 368 . 1 . 1 111 111 ASN N N 15 123.957 0.1 . 1 . . . . . 111 ASN N . 51527 1 369 . 1 . 1 112 112 LEU CA C 13 54.099 0.3 . 1 . . . . . 112 LEU CA . 51527 1 370 . 1 . 1 112 112 LEU CB C 13 41.546 0.3 . 1 . . . . . 112 LEU CB . 51527 1 371 . 1 . 1 113 113 GLY H H 1 7.759 0.02 . 1 . . . . . 113 GLY HN . 51527 1 372 . 1 . 1 113 113 GLY CA C 13 45.480 0.3 . 1 . . . . . 113 GLY CA . 51527 1 373 . 1 . 1 113 113 GLY N N 15 106.559 0.1 . 1 . . . . . 113 GLY N . 51527 1 374 . 1 . 1 114 114 GLU CA C 13 54.789 0.3 . 1 . . . . . 114 GLU CA . 51527 1 375 . 1 . 1 114 114 GLU CB C 13 30.889 0.3 . 1 . . . . . 114 GLU CB . 51527 1 376 . 1 . 1 115 115 LYS H H 1 8.613 0.02 . 1 . . . . . 115 LYS HN . 51527 1 377 . 1 . 1 115 115 LYS CA C 13 55.192 0.3 . 1 . . . . . 115 LYS CA . 51527 1 378 . 1 . 1 115 115 LYS CB C 13 31.858 0.3 . 1 . . . . . 115 LYS CB . 51527 1 379 . 1 . 1 115 115 LYS N N 15 125.278 0.1 . 1 . . . . . 115 LYS N . 51527 1 380 . 1 . 1 116 116 LEU H H 1 7.966 0.02 . 1 . . . . . 116 LEU HN . 51527 1 381 . 1 . 1 116 116 LEU CA C 13 53.823 0.3 . 1 . . . . . 116 LEU CA . 51527 1 382 . 1 . 1 116 116 LEU CB C 13 44.810 0.3 . 1 . . . . . 116 LEU CB . 51527 1 383 . 1 . 1 116 116 LEU N N 15 124.632 0.1 . 1 . . . . . 116 LEU N . 51527 1 384 . 1 . 1 117 117 THR H H 1 9.133 0.02 . 1 . . . . . 117 THR HN . 51527 1 385 . 1 . 1 117 117 THR CA C 13 60.544 0.3 . 1 . . . . . 117 THR CA . 51527 1 386 . 1 . 1 117 117 THR CB C 13 71.158 0.3 . 1 . . . . . 117 THR CB . 51527 1 387 . 1 . 1 117 117 THR N N 15 114.532 0.1 . 1 . . . . . 117 THR N . 51527 1 388 . 1 . 1 118 118 ASP H H 1 8.851 0.02 . 1 . . . . . 118 ASP HN . 51527 1 389 . 1 . 1 118 118 ASP CA C 13 57.827 0.3 . 1 . . . . . 118 ASP CA . 51527 1 390 . 1 . 1 118 118 ASP CB C 13 39.728 0.3 . 1 . . . . . 118 ASP CB . 51527 1 391 . 1 . 1 118 118 ASP N N 15 121.382 0.1 . 1 . . . . . 118 ASP N . 51527 1 392 . 1 . 1 119 119 GLU H H 1 8.721 0.02 . 1 . . . . . 119 GLU HN . 51527 1 393 . 1 . 1 119 119 GLU CA C 13 59.856 0.3 . 1 . . . . . 119 GLU CA . 51527 1 394 . 1 . 1 119 119 GLU CB C 13 28.985 0.3 . 1 . . . . . 119 GLU CB . 51527 1 395 . 1 . 1 119 119 GLU N N 15 119.401 0.1 . 1 . . . . . 119 GLU N . 51527 1 396 . 1 . 1 120 120 GLU H H 1 7.707 0.02 . 1 . . . . . 120 GLU HN . 51527 1 397 . 1 . 1 120 120 GLU CA C 13 59.159 0.3 . 1 . . . . . 120 GLU CA . 51527 1 398 . 1 . 1 120 120 GLU CB C 13 30.551 0.3 . 1 . . . . . 120 GLU CB . 51527 1 399 . 1 . 1 120 120 GLU N N 15 120.529 0.1 . 1 . . . . . 120 GLU N . 51527 1 400 . 1 . 1 121 121 VAL H H 1 7.960 0.02 . 1 . . . . . 121 VAL HN . 51527 1 401 . 1 . 1 121 121 VAL CA C 13 66.690 0.3 . 1 . . . . . 121 VAL CA . 51527 1 402 . 1 . 1 121 121 VAL CB C 13 31.239 0.3 . 1 . . . . . 121 VAL CB . 51527 1 403 . 1 . 1 121 121 VAL N N 15 120.812 0.1 . 1 . . . . . 121 VAL N . 51527 1 404 . 1 . 1 122 122 ASP H H 1 8.103 0.02 . 1 . . . . . 122 ASP HN . 51527 1 405 . 1 . 1 122 122 ASP CA C 13 58.162 0.3 . 1 . . . . . 122 ASP CA . 51527 1 406 . 1 . 1 122 122 ASP CB C 13 40.545 0.3 . 1 . . . . . 122 ASP CB . 51527 1 407 . 1 . 1 122 122 ASP N N 15 120.161 0.1 . 1 . . . . . 122 ASP N . 51527 1 408 . 1 . 1 123 123 GLU H H 1 7.958 0.02 . 1 . . . . . 123 GLU HN . 51527 1 409 . 1 . 1 123 123 GLU CA C 13 59.116 0.3 . 1 . . . . . 123 GLU CA . 51527 1 410 . 1 . 1 123 123 GLU CB C 13 29.363 0.3 . 1 . . . . . 123 GLU CB . 51527 1 411 . 1 . 1 123 123 GLU N N 15 119.567 0.1 . 1 . . . . . 123 GLU N . 51527 1 412 . 1 . 1 124 124 MET CA C 13 55.772 0.3 . 1 . . . . . 124 MET CA . 51527 1 413 . 1 . 1 124 124 MET CB C 13 30.428 0.3 . 1 . . . . . 124 MET CB . 51527 1 414 . 1 . 1 125 125 ILE H H 1 7.861 0.02 . 1 . . . . . 125 ILE HN . 51527 1 415 . 1 . 1 125 125 ILE CA C 13 64.099 0.3 . 1 . . . . . 125 ILE CA . 51527 1 416 . 1 . 1 125 125 ILE CB C 13 42.734 0.3 . 1 . . . . . 125 ILE CB . 51527 1 417 . 1 . 1 125 125 ILE N N 15 118.961 0.1 . 1 . . . . . 125 ILE N . 51527 1 418 . 1 . 1 126 126 ARG CA C 13 62.079 0.3 . 1 . . . . . 126 ARG CA . 51527 1 419 . 1 . 1 128 128 ALA H H 1 7.237 0.02 . 1 . . . . . 128 ALA HN . 51527 1 420 . 1 . 1 128 128 ALA CA C 13 51.509 0.3 . 1 . . . . . 128 ALA CA . 51527 1 421 . 1 . 1 128 128 ALA CB C 13 21.694 0.3 . 1 . . . . . 128 ALA CB . 51527 1 422 . 1 . 1 128 128 ALA N N 15 118.699 0.1 . 1 . . . . . 128 ALA N . 51527 1 423 . 1 . 1 129 129 ASP CB C 13 40.679 0.3 . 1 . . . . . 129 ASP CB . 51527 1 424 . 1 . 1 130 130 ILE H H 1 8.163 0.02 . 1 . . . . . 130 ILE HN . 51527 1 425 . 1 . 1 130 130 ILE CA C 13 63.411 0.3 . 1 . . . . . 130 ILE CA . 51527 1 426 . 1 . 1 130 130 ILE CB C 13 38.611 0.3 . 1 . . . . . 130 ILE CB . 51527 1 427 . 1 . 1 130 130 ILE N N 15 127.793 0.1 . 1 . . . . . 130 ILE N . 51527 1 428 . 1 . 1 131 131 ASP H H 1 8.431 0.02 . 1 . . . . . 131 ASP HN . 51527 1 429 . 1 . 1 131 131 ASP CA C 13 53.849 0.3 . 1 . . . . . 131 ASP CA . 51527 1 430 . 1 . 1 131 131 ASP CB C 13 39.907 0.3 . 1 . . . . . 131 ASP CB . 51527 1 431 . 1 . 1 131 131 ASP N N 15 116.975 0.1 . 1 . . . . . 131 ASP N . 51527 1 432 . 1 . 1 132 132 GLY H H 1 7.646 0.02 . 1 . . . . . 132 GLY HN . 51527 1 433 . 1 . 1 132 132 GLY CA C 13 47.308 0.3 . 1 . . . . . 132 GLY CA . 51527 1 434 . 1 . 1 132 132 GLY N N 15 108.774 0.1 . 1 . . . . . 132 GLY N . 51527 1 435 . 1 . 1 133 133 ASP H H 1 8.379 0.02 . 1 . . . . . 133 ASP HN . 51527 1 436 . 1 . 1 133 133 ASP CA C 13 53.446 0.3 . 1 . . . . . 133 ASP CA . 51527 1 437 . 1 . 1 133 133 ASP CB C 13 40.074 0.3 . 1 . . . . . 133 ASP CB . 51527 1 438 . 1 . 1 133 133 ASP N N 15 121.065 0.1 . 1 . . . . . 133 ASP N . 51527 1 439 . 1 . 1 134 134 GLY H H 1 10.252 0.02 . 1 . . . . . 134 GLY HN . 51527 1 440 . 1 . 1 134 134 GLY CA C 13 45.655 0.3 . 1 . . . . . 134 GLY CA . 51527 1 441 . 1 . 1 134 134 GLY N N 15 112.847 0.1 . 1 . . . . . 134 GLY N . 51527 1 442 . 1 . 1 135 135 GLN H H 1 7.970 0.02 . 1 . . . . . 135 GLN HN . 51527 1 443 . 1 . 1 135 135 GLN CA C 13 53.120 0.3 . 1 . . . . . 135 GLN CA . 51527 1 444 . 1 . 1 135 135 GLN CB C 13 32.438 0.3 . 1 . . . . . 135 GLN CB . 51527 1 445 . 1 . 1 135 135 GLN N N 15 115.542 0.1 . 1 . . . . . 135 GLN N . 51527 1 446 . 1 . 1 136 136 VAL H H 1 9.113 0.02 . 1 . . . . . 136 VAL HN . 51527 1 447 . 1 . 1 136 136 VAL CA C 13 61.562 0.3 . 1 . . . . . 136 VAL CA . 51527 1 448 . 1 . 1 136 136 VAL CB C 13 33.819 0.3 . 1 . . . . . 136 VAL CB . 51527 1 449 . 1 . 1 136 136 VAL N N 15 125.918 0.1 . 1 . . . . . 136 VAL N . 51527 1 450 . 1 . 1 137 137 ASN H H 1 9.604 0.02 . 1 . . . . . 137 ASN HN . 51527 1 451 . 1 . 1 137 137 ASN CA C 13 50.872 0.3 . 1 . . . . . 137 ASN CA . 51527 1 452 . 1 . 1 137 137 ASN CB C 13 38.515 0.3 . 1 . . . . . 137 ASN CB . 51527 1 453 . 1 . 1 137 137 ASN N N 15 129.550 0.1 . 1 . . . . . 137 ASN N . 51527 1 454 . 1 . 1 138 138 TYR H H 1 8.375 0.02 . 1 . . . . . 138 TYR HN . 51527 1 455 . 1 . 1 138 138 TYR CA C 13 62.380 0.3 . 1 . . . . . 138 TYR CA . 51527 1 456 . 1 . 1 138 138 TYR CB C 13 38.302 0.3 . 1 . . . . . 138 TYR CB . 51527 1 457 . 1 . 1 138 138 TYR N N 15 118.864 0.1 . 1 . . . . . 138 TYR N . 51527 1 458 . 1 . 1 139 139 GLU CA C 13 60.217 0.3 . 1 . . . . . 139 GLU CA . 51527 1 459 . 1 . 1 139 139 GLU CB C 13 29.037 0.3 . 1 . . . . . 139 GLU CB . 51527 1 460 . 1 . 1 140 140 GLU H H 1 8.736 0.02 . 1 . . . . . 140 GLU HN . 51527 1 461 . 1 . 1 140 140 GLU CA C 13 58.598 0.3 . 1 . . . . . 140 GLU CA . 51527 1 462 . 1 . 1 140 140 GLU CB C 13 29.504 0.3 . 1 . . . . . 140 GLU CB . 51527 1 463 . 1 . 1 140 140 GLU N N 15 120.130 0.1 . 1 . . . . . 140 GLU N . 51527 1 464 . 1 . 1 141 141 PHE H H 1 8.802 0.02 . 1 . . . . . 141 PHE HN . 51527 1 465 . 1 . 1 141 141 PHE CA C 13 62.360 0.3 . 1 . . . . . 141 PHE CA . 51527 1 466 . 1 . 1 141 141 PHE CB C 13 37.713 0.3 . 1 . . . . . 141 PHE CB . 51527 1 467 . 1 . 1 141 141 PHE N N 15 124.963 0.1 . 1 . . . . . 141 PHE N . 51527 1 468 . 1 . 1 142 142 VAL H H 1 8.112 0.02 . 1 . . . . . 142 VAL HN . 51527 1 469 . 1 . 1 142 142 VAL CA C 13 60.233 0.3 . 1 . . . . . 142 VAL CA . 51527 1 470 . 1 . 1 142 142 VAL CB C 13 28.826 0.3 . 1 . . . . . 142 VAL CB . 51527 1 471 . 1 . 1 142 142 VAL N N 15 118.915 0.1 . 1 . . . . . 142 VAL N . 51527 1 472 . 1 . 1 146 146 THR CA C 13 61.397 0.3 . 1 . . . . . 146 THR CA . 51527 1 473 . 1 . 1 147 147 ALA H H 1 7.871 0.02 . 1 . . . . . 147 ALA HN . 51527 1 474 . 1 . 1 147 147 ALA CA C 13 52.411 0.3 . 1 . . . . . 147 ALA CA . 51527 1 475 . 1 . 1 147 147 ALA CB C 13 19.077 0.3 . 1 . . . . . 147 ALA CB . 51527 1 476 . 1 . 1 147 147 ALA N N 15 125.058 0.1 . 1 . . . . . 147 ALA N . 51527 1 477 . 1 . 1 148 148 LYS H H 1 7.696 0.02 . 1 . . . . . 148 LYS HN . 51527 1 478 . 1 . 1 148 148 LYS CA C 13 57.430 0.3 . 1 . . . . . 148 LYS CA . 51527 1 479 . 1 . 1 148 148 LYS CB C 13 33.762 0.3 . 1 . . . . . 148 LYS CB . 51527 1 480 . 1 . 1 148 148 LYS N N 15 125.308 0.1 . 1 . . . . . 148 LYS N . 51527 1 stop_ save_