data_53877 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53877 _Entry.Title ; 1H and 15N resonance assignments of the calmodulin in the Ca2+-bound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-06-17 _Entry.Accession_date 2026-06-17 _Entry.Last_release_date 2026-06-17 _Entry.Original_release_date 2026-06-17 _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 'This entry describes calmodulin with a 20-residue N-terminal insertion containing a hexahistidine tag.' _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 Mitsuki Shibagaki . . . 0000-0001-9701-6583 53877 2 Hiroyuki Kumeta . . . 0000-0003-3713-2122 53877 3 Tomoyasu Aizawa . . . 0000-0001-9134-7576 53877 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53877 spectral_peak_list 1 53877 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 147 53877 '1H chemical shifts' 147 53877 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-18 . original BMRB . 53877 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53875 '1H, 15N, and 13C resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-bound state' 53877 BMRB 53876 '1H and 15N resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-free state' 53877 BMRB 53878 '1H and 15N resonance assignments of the calmodulin in the Ca2+-free state' 53877 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53877 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42727664 _Citation.DOI 10.1016/j.ijbiomac.2026.154370 _Citation.Full_citation . _Citation.Title ; Calmodulin-tagging prevents aggregation and facilitates the proteolytic release of the recombinant human cathelicidin LL-37 by accommodating its hydrophobic regions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full . _Citation.Journal_volume 382 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 154370 _Citation.Page_last 154370 _Citation.Year 2026 _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 Mitsuki Shibagaki . . . . 53877 1 2 Jeremia Chrisnanto . O. . . 53877 1 3 Dessalegn Tefera . A. . . 53877 1 4 Hiroyuki Kumeta . . . . 53877 1 5 Kosuke Maeda . . . . 53877 1 6 Kotaro Tsukioka . . . . 53877 1 7 Waka Ueda . . . . 53877 1 8 Fumi Hirai . . . . 53877 1 9 Yasuhiro Kumaki . . . . 53877 1 10 Sakae Tsuda . . . . 53877 1 11 Tatsuya Arai . . . . 53877 1 12 Tomoyasu Aizawa . . . . 53877 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LL-37 53877 1 MD 53877 1 NMR 53877 1 aggregation 53877 1 calmodulin 53877 1 'protein solubilization' 53877 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53877 _Assembly.ID 1 _Assembly.Name calmodulin _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _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 19000.91 _Assembly.Enzyme_commission_number . _Assembly.Details '4 calcium ions bound to the EF hands' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 calmodulin 1 $entity_1 . . yes native no no . . . 53877 1 2 'calcium ions, 1' 2 $entity_CA . . no native no no . . . 53877 1 3 'calcium ions, 2' 2 $entity_CA . . no native no no . . . 53877 1 4 'calcium ions, 3' 2 $entity_CA . . no native no no . . . 53877 1 5 'calcium ions, 4' 2 $entity_CA . . no native no no . . . 53877 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53877 _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 ; MGSSHHHHHHSSGLVPRGSH MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARKMKDT DSEEEIREAFRVFDKDGNGY ISAAELRHVMTNLGEKLTDE EVDEMIREADIDGDGQVNYE EFVQMMTAK ; _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 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53877 1 2 . GLY . 53877 1 3 . SER . 53877 1 4 . SER . 53877 1 5 . HIS . 53877 1 6 . HIS . 53877 1 7 . HIS . 53877 1 8 . HIS . 53877 1 9 . HIS . 53877 1 10 . HIS . 53877 1 11 . SER . 53877 1 12 . SER . 53877 1 13 . GLY . 53877 1 14 . LEU . 53877 1 15 . VAL . 53877 1 16 . PRO . 53877 1 17 . ARG . 53877 1 18 . GLY . 53877 1 19 . SER . 53877 1 20 . HIS . 53877 1 21 . MET . 53877 1 22 . ALA . 53877 1 23 . ASP . 53877 1 24 . GLN . 53877 1 25 . LEU . 53877 1 26 . THR . 53877 1 27 . GLU . 53877 1 28 . GLU . 53877 1 29 . GLN . 53877 1 30 . ILE . 53877 1 31 . ALA . 53877 1 32 . GLU . 53877 1 33 . PHE . 53877 1 34 . LYS . 53877 1 35 . GLU . 53877 1 36 . ALA . 53877 1 37 . PHE . 53877 1 38 . SER . 53877 1 39 . LEU . 53877 1 40 . PHE . 53877 1 41 . ASP . 53877 1 42 . LYS . 53877 1 43 . ASP . 53877 1 44 . GLY . 53877 1 45 . ASP . 53877 1 46 . GLY . 53877 1 47 . THR . 53877 1 48 . ILE . 53877 1 49 . THR . 53877 1 50 . THR . 53877 1 51 . LYS . 53877 1 52 . GLU . 53877 1 53 . LEU . 53877 1 54 . GLY . 53877 1 55 . THR . 53877 1 56 . VAL . 53877 1 57 . MET . 53877 1 58 . ARG . 53877 1 59 . SER . 53877 1 60 . LEU . 53877 1 61 . GLY . 53877 1 62 . GLN . 53877 1 63 . ASN . 53877 1 64 . PRO . 53877 1 65 . THR . 53877 1 66 . GLU . 53877 1 67 . ALA . 53877 1 68 . GLU . 53877 1 69 . LEU . 53877 1 70 . GLN . 53877 1 71 . ASP . 53877 1 72 . MET . 53877 1 73 . ILE . 53877 1 74 . ASN . 53877 1 75 . GLU . 53877 1 76 . VAL . 53877 1 77 . ASP . 53877 1 78 . ALA . 53877 1 79 . ASP . 53877 1 80 . GLY . 53877 1 81 . ASN . 53877 1 82 . GLY . 53877 1 83 . THR . 53877 1 84 . ILE . 53877 1 85 . ASP . 53877 1 86 . PHE . 53877 1 87 . PRO . 53877 1 88 . GLU . 53877 1 89 . PHE . 53877 1 90 . LEU . 53877 1 91 . THR . 53877 1 92 . MET . 53877 1 93 . MET . 53877 1 94 . ALA . 53877 1 95 . ARG . 53877 1 96 . LYS . 53877 1 97 . MET . 53877 1 98 . LYS . 53877 1 99 . ASP . 53877 1 100 . THR . 53877 1 101 . ASP . 53877 1 102 . SER . 53877 1 103 . GLU . 53877 1 104 . GLU . 53877 1 105 . GLU . 53877 1 106 . ILE . 53877 1 107 . ARG . 53877 1 108 . GLU . 53877 1 109 . ALA . 53877 1 110 . PHE . 53877 1 111 . ARG . 53877 1 112 . VAL . 53877 1 113 . PHE . 53877 1 114 . ASP . 53877 1 115 . LYS . 53877 1 116 . ASP . 53877 1 117 . GLY . 53877 1 118 . ASN . 53877 1 119 . GLY . 53877 1 120 . TYR . 53877 1 121 . ILE . 53877 1 122 . SER . 53877 1 123 . ALA . 53877 1 124 . ALA . 53877 1 125 . GLU . 53877 1 126 . LEU . 53877 1 127 . ARG . 53877 1 128 . HIS . 53877 1 129 . VAL . 53877 1 130 . MET . 53877 1 131 . THR . 53877 1 132 . ASN . 53877 1 133 . LEU . 53877 1 134 . GLY . 53877 1 135 . GLU . 53877 1 136 . LYS . 53877 1 137 . LEU . 53877 1 138 . THR . 53877 1 139 . ASP . 53877 1 140 . GLU . 53877 1 141 . GLU . 53877 1 142 . VAL . 53877 1 143 . ASP . 53877 1 144 . GLU . 53877 1 145 . MET . 53877 1 146 . ILE . 53877 1 147 . ARG . 53877 1 148 . GLU . 53877 1 149 . ALA . 53877 1 150 . ASP . 53877 1 151 . ILE . 53877 1 152 . ASP . 53877 1 153 . GLY . 53877 1 154 . ASP . 53877 1 155 . GLY . 53877 1 156 . GLN . 53877 1 157 . VAL . 53877 1 158 . ASN . 53877 1 159 . TYR . 53877 1 160 . GLU . 53877 1 161 . GLU . 53877 1 162 . PHE . 53877 1 163 . VAL . 53877 1 164 . GLN . 53877 1 165 . MET . 53877 1 166 . MET . 53877 1 167 . THR . 53877 1 168 . ALA . 53877 1 169 . LYS . 53877 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 53877 1 . GLY 2 2 53877 1 . SER 3 3 53877 1 . SER 4 4 53877 1 . HIS 5 5 53877 1 . HIS 6 6 53877 1 . HIS 7 7 53877 1 . HIS 8 8 53877 1 . HIS 9 9 53877 1 . HIS 10 10 53877 1 . SER 11 11 53877 1 . SER 12 12 53877 1 . GLY 13 13 53877 1 . LEU 14 14 53877 1 . VAL 15 15 53877 1 . PRO 16 16 53877 1 . ARG 17 17 53877 1 . GLY 18 18 53877 1 . SER 19 19 53877 1 . HIS 20 20 53877 1 . MET 21 21 53877 1 . ALA 22 22 53877 1 . ASP 23 23 53877 1 . GLN 24 24 53877 1 . LEU 25 25 53877 1 . THR 26 26 53877 1 . GLU 27 27 53877 1 . GLU 28 28 53877 1 . GLN 29 29 53877 1 . ILE 30 30 53877 1 . ALA 31 31 53877 1 . GLU 32 32 53877 1 . PHE 33 33 53877 1 . LYS 34 34 53877 1 . GLU 35 35 53877 1 . ALA 36 36 53877 1 . PHE 37 37 53877 1 . SER 38 38 53877 1 . LEU 39 39 53877 1 . PHE 40 40 53877 1 . ASP 41 41 53877 1 . LYS 42 42 53877 1 . ASP 43 43 53877 1 . GLY 44 44 53877 1 . ASP 45 45 53877 1 . GLY 46 46 53877 1 . THR 47 47 53877 1 . ILE 48 48 53877 1 . THR 49 49 53877 1 . THR 50 50 53877 1 . LYS 51 51 53877 1 . GLU 52 52 53877 1 . LEU 53 53 53877 1 . GLY 54 54 53877 1 . THR 55 55 53877 1 . VAL 56 56 53877 1 . MET 57 57 53877 1 . ARG 58 58 53877 1 . SER 59 59 53877 1 . LEU 60 60 53877 1 . GLY 61 61 53877 1 . GLN 62 62 53877 1 . ASN 63 63 53877 1 . PRO 64 64 53877 1 . THR 65 65 53877 1 . GLU 66 66 53877 1 . ALA 67 67 53877 1 . GLU 68 68 53877 1 . LEU 69 69 53877 1 . GLN 70 70 53877 1 . ASP 71 71 53877 1 . MET 72 72 53877 1 . ILE 73 73 53877 1 . ASN 74 74 53877 1 . GLU 75 75 53877 1 . VAL 76 76 53877 1 . ASP 77 77 53877 1 . ALA 78 78 53877 1 . ASP 79 79 53877 1 . GLY 80 80 53877 1 . ASN 81 81 53877 1 . GLY 82 82 53877 1 . THR 83 83 53877 1 . ILE 84 84 53877 1 . ASP 85 85 53877 1 . PHE 86 86 53877 1 . PRO 87 87 53877 1 . GLU 88 88 53877 1 . PHE 89 89 53877 1 . LEU 90 90 53877 1 . THR 91 91 53877 1 . MET 92 92 53877 1 . MET 93 93 53877 1 . ALA 94 94 53877 1 . ARG 95 95 53877 1 . LYS 96 96 53877 1 . MET 97 97 53877 1 . LYS 98 98 53877 1 . ASP 99 99 53877 1 . THR 100 100 53877 1 . ASP 101 101 53877 1 . SER 102 102 53877 1 . GLU 103 103 53877 1 . GLU 104 104 53877 1 . GLU 105 105 53877 1 . ILE 106 106 53877 1 . ARG 107 107 53877 1 . GLU 108 108 53877 1 . ALA 109 109 53877 1 . PHE 110 110 53877 1 . ARG 111 111 53877 1 . VAL 112 112 53877 1 . PHE 113 113 53877 1 . ASP 114 114 53877 1 . LYS 115 115 53877 1 . ASP 116 116 53877 1 . GLY 117 117 53877 1 . ASN 118 118 53877 1 . GLY 119 119 53877 1 . TYR 120 120 53877 1 . ILE 121 121 53877 1 . SER 122 122 53877 1 . ALA 123 123 53877 1 . ALA 124 124 53877 1 . GLU 125 125 53877 1 . LEU 126 126 53877 1 . ARG 127 127 53877 1 . HIS 128 128 53877 1 . VAL 129 129 53877 1 . MET 130 130 53877 1 . THR 131 131 53877 1 . ASN 132 132 53877 1 . LEU 133 133 53877 1 . GLY 134 134 53877 1 . GLU 135 135 53877 1 . LYS 136 136 53877 1 . LEU 137 137 53877 1 . THR 138 138 53877 1 . ASP 139 139 53877 1 . GLU 140 140 53877 1 . GLU 141 141 53877 1 . VAL 142 142 53877 1 . ASP 143 143 53877 1 . GLU 144 144 53877 1 . MET 145 145 53877 1 . ILE 146 146 53877 1 . ARG 147 147 53877 1 . GLU 148 148 53877 1 . ALA 149 149 53877 1 . ASP 150 150 53877 1 . ILE 151 151 53877 1 . ASP 152 152 53877 1 . GLY 153 153 53877 1 . ASP 154 154 53877 1 . GLY 155 155 53877 1 . GLN 156 156 53877 1 . VAL 157 157 53877 1 . ASN 158 158 53877 1 . TYR 159 159 53877 1 . GLU 160 160 53877 1 . GLU 161 161 53877 1 . PHE 162 162 53877 1 . VAL 163 163 53877 1 . GLN 164 164 53877 1 . MET 165 165 53877 1 . MET 166 166 53877 1 . THR 167 167 53877 1 . ALA 168 168 53877 1 . LYS 169 169 53877 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 53877 _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 53877 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 53877 2 CA 'Three letter code' 53877 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 53877 2 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 53877 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . calmodulin . 53877 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 53877 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET15b . . . 53877 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 53877 _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 53877 CA InChI=1S/Ca/q+2 InChI InChI 1.03 53877 CA [Ca++] SMILES CACTVS 3.341 53877 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 53877 CA [Ca+2] SMILES ACDLabs 10.04 53877 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 53877 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53877 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 53877 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53877 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 . 53877 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53877 _Sample.ID 1 _Sample.Name sample_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-LL-37 fusion protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.1 . . mM . . . . 53877 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 53877 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 53877 1 4 'calcium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 53877 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 53877 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 53877 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 53877 1 pressure 1 . atm 53877 1 temperature 298.15 . K 53877 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53877 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53877 1 processing . 53877 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53877 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'powered by Sparky 3.190' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53877 2 'peak picking' . 53877 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 53877 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE NEO 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53877 _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 . . . . . . . . . . . . . . . . . 53877 1 2 '3D 1H-15N NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53877 1 3 '3D 1H-15N TOCSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53877 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 53877 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref_1 _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 . . . . . 53877 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53877 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53877 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 53877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shifts_1 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53877 1 2 '3D 1H-15N NOESY' . . . 53877 1 3 '3D 1H-15N TOCSY' . . . 53877 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 . . 53877 1 2 $software_2 . . 53877 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 13 13 GLY H H 1 8.383 0.003 . . . . . . . 13 G HN . 53877 1 2 . 1 . 1 13 13 GLY N N 15 110.122 0.07 . . . . . . . 13 G N . 53877 1 3 . 1 . 1 14 14 LEU H H 1 8.007 0.003 . . . . . . . 14 L HN . 53877 1 4 . 1 . 1 14 14 LEU N N 15 120.707 0.07 . . . . . . . 14 L N . 53877 1 5 . 1 . 1 17 17 ARG H H 1 8.459 0.003 . . . . . . . 17 R HN . 53877 1 6 . 1 . 1 17 17 ARG N N 15 121.478 0.07 . . . . . . . 17 R N . 53877 1 7 . 1 . 1 18 18 GLY H H 1 8.531 0.003 . . . . . . . 18 G HN . 53877 1 8 . 1 . 1 18 18 GLY N N 15 109.962 0.07 . . . . . . . 18 G N . 53877 1 9 . 1 . 1 19 19 SER H H 1 8.195 0.003 . . . . . . . 19 S HN . 53877 1 10 . 1 . 1 19 19 SER N N 15 115.352 0.07 . . . . . . . 19 S N . 53877 1 11 . 1 . 1 20 20 HIS H H 1 7.918 0.003 . . . . . . . 20 H HN . 53877 1 12 . 1 . 1 20 20 HIS N N 15 122.447 0.07 . . . . . . . 20 H N . 53877 1 13 . 1 . 1 22 22 ALA H H 1 8.473 0.003 . . . . . . . 22 A HN . 53877 1 14 . 1 . 1 22 22 ALA N N 15 123.309 0.07 . . . . . . . 22 A N . 53877 1 15 . 1 . 1 23 23 ASP H H 1 8.048 0.003 . . . . . . . 23 D HN . 53877 1 16 . 1 . 1 23 23 ASP N N 15 117.506 0.07 . . . . . . . 23 D N . 53877 1 17 . 1 . 1 24 24 GLN H H 1 7.920 0.003 . . . . . . . 24 Q HN . 53877 1 18 . 1 . 1 24 24 GLN N N 15 118.120 0.07 . . . . . . . 24 Q N . 53877 1 19 . 1 . 1 26 26 THR H H 1 8.747 0.003 . . . . . . . 26 T HN . 53877 1 20 . 1 . 1 26 26 THR N N 15 113.139 0.07 . . . . . . . 26 T N . 53877 1 21 . 1 . 1 27 27 GLU H H 1 9.048 0.003 . . . . . . . 27 E HN . 53877 1 22 . 1 . 1 27 27 GLU N N 15 120.534 0.07 . . . . . . . 27 E N . 53877 1 23 . 1 . 1 28 28 GLU H H 1 8.723 0.003 . . . . . . . 28 E HN . 53877 1 24 . 1 . 1 28 28 GLU N N 15 119.637 0.07 . . . . . . . 28 E N . 53877 1 25 . 1 . 1 29 29 GLN H H 1 7.748 0.003 . . . . . . . 29 Q HN . 53877 1 26 . 1 . 1 29 29 GLN N N 15 120.403 0.07 . . . . . . . 29 Q N . 53877 1 27 . 1 . 1 30 30 ILE H H 1 8.438 0.003 . . . . . . . 30 I HN . 53877 1 28 . 1 . 1 30 30 ILE N N 15 119.770 0.07 . . . . . . . 30 I N . 53877 1 29 . 1 . 1 31 31 ALA H H 1 8.007 0.003 . . . . . . . 31 A HN . 53877 1 30 . 1 . 1 31 31 ALA N N 15 121.334 0.07 . . . . . . . 31 A N . 53877 1 31 . 1 . 1 32 32 GLU H H 1 7.811 0.003 . . . . . . . 32 E HN . 53877 1 32 . 1 . 1 32 32 GLU N N 15 119.849 0.07 . . . . . . . 32 E N . 53877 1 33 . 1 . 1 33 33 PHE H H 1 8.614 0.003 . . . . . . . 33 F HN . 53877 1 34 . 1 . 1 33 33 PHE N N 15 120.395 0.07 . . . . . . . 33 F N . 53877 1 35 . 1 . 1 34 34 LYS H H 1 9.233 0.003 . . . . . . . 34 K HN . 53877 1 36 . 1 . 1 34 34 LYS N N 15 123.900 0.07 . . . . . . . 34 K N . 53877 1 37 . 1 . 1 35 35 GLU H H 1 7.773 0.003 . . . . . . . 35 E HN . 53877 1 38 . 1 . 1 35 35 GLU N N 15 120.426 0.07 . . . . . . . 35 E N . 53877 1 39 . 1 . 1 36 36 ALA H H 1 8.021 0.003 . . . . . . . 36 A HN . 53877 1 40 . 1 . 1 36 36 ALA N N 15 122.795 0.07 . . . . . . . 36 A N . 53877 1 41 . 1 . 1 37 37 PHE H H 1 8.858 0.003 . . . . . . . 37 F HN . 53877 1 42 . 1 . 1 37 37 PHE N N 15 119.521 0.07 . . . . . . . 37 F N . 53877 1 43 . 1 . 1 38 38 SER H H 1 7.916 0.003 . . . . . . . 38 S HN . 53877 1 44 . 1 . 1 38 38 SER N N 15 112.804 0.07 . . . . . . . 38 S N . 53877 1 45 . 1 . 1 39 39 LEU H H 1 7.446 0.003 . . . . . . . 39 L HN . 53877 1 46 . 1 . 1 39 39 LEU N N 15 120.966 0.07 . . . . . . . 39 L N . 53877 1 47 . 1 . 1 40 40 PHE H H 1 7.344 0.003 . . . . . . . 40 F HN . 53877 1 48 . 1 . 1 40 40 PHE N N 15 115.318 0.07 . . . . . . . 40 F N . 53877 1 49 . 1 . 1 41 41 ASP H H 1 7.876 0.003 . . . . . . . 41 D HN . 53877 1 50 . 1 . 1 41 41 ASP N N 15 117.790 0.07 . . . . . . . 41 D N . 53877 1 51 . 1 . 1 42 42 LYS H H 1 7.685 0.003 . . . . . . . 42 K HN . 53877 1 52 . 1 . 1 42 42 LYS N N 15 124.543 0.07 . . . . . . . 42 K N . 53877 1 53 . 1 . 1 43 43 ASP H H 1 8.046 0.003 . . . . . . . 43 D HN . 53877 1 54 . 1 . 1 43 43 ASP N N 15 113.971 0.07 . . . . . . . 43 D N . 53877 1 55 . 1 . 1 44 44 GLY H H 1 7.680 0.003 . . . . . . . 44 G HN . 53877 1 56 . 1 . 1 44 44 GLY N N 15 109.107 0.07 . . . . . . . 44 G N . 53877 1 57 . 1 . 1 45 45 ASP H H 1 8.390 0.003 . . . . . . . 45 D HN . 53877 1 58 . 1 . 1 45 45 ASP N N 15 120.757 0.07 . . . . . . . 45 D N . 53877 1 59 . 1 . 1 46 46 GLY H H 1 10.643 0.003 . . . . . . . 46 G HN . 53877 1 60 . 1 . 1 46 46 GLY N N 15 113.381 0.07 . . . . . . . 46 G N . 53877 1 61 . 1 . 1 47 47 THR H H 1 8.130 0.003 . . . . . . . 47 T HN . 53877 1 62 . 1 . 1 47 47 THR N N 15 113.020 0.07 . . . . . . . 47 T N . 53877 1 63 . 1 . 1 48 48 ILE H H 1 9.813 0.003 . . . . . . . 48 I HN . 53877 1 64 . 1 . 1 48 48 ILE N N 15 127.101 0.07 . . . . . . . 48 I N . 53877 1 65 . 1 . 1 49 49 THR H H 1 8.458 0.003 . . . . . . . 49 T HN . 53877 1 66 . 1 . 1 49 49 THR N N 15 116.618 0.07 . . . . . . . 49 T N . 53877 1 67 . 1 . 1 50 50 THR H H 1 9.131 0.003 . . . . . . . 50 T HN . 53877 1 68 . 1 . 1 50 50 THR N N 15 112.914 0.07 . . . . . . . 50 T N . 53877 1 69 . 1 . 1 51 51 LYS H H 1 7.686 0.003 . . . . . . . 51 K HN . 53877 1 70 . 1 . 1 51 51 LYS N N 15 121.019 0.07 . . . . . . . 51 K N . 53877 1 71 . 1 . 1 52 52 GLU H H 1 7.689 0.003 . . . . . . . 52 E HN . 53877 1 72 . 1 . 1 52 52 GLU N N 15 121.624 0.07 . . . . . . . 52 E N . 53877 1 73 . 1 . 1 53 53 LEU H H 1 8.750 0.003 . . . . . . . 53 L HN . 53877 1 74 . 1 . 1 53 53 LEU N N 15 120.871 0.07 . . . . . . . 53 L N . 53877 1 75 . 1 . 1 54 54 GLY H H 1 8.665 0.003 . . . . . . . 54 G HN . 53877 1 76 . 1 . 1 54 54 GLY N N 15 105.735 0.07 . . . . . . . 54 G N . 53877 1 77 . 1 . 1 55 55 THR H H 1 7.918 0.003 . . . . . . . 55 T HN . 53877 1 78 . 1 . 1 55 55 THR N N 15 118.022 0.07 . . . . . . . 55 T N . 53877 1 79 . 1 . 1 56 56 VAL H H 1 7.613 0.003 . . . . . . . 56 V HN . 53877 1 80 . 1 . 1 56 56 VAL N N 15 122.196 0.07 . . . . . . . 56 V N . 53877 1 81 . 1 . 1 57 57 MET H H 1 8.481 0.003 . . . . . . . 57 M HN . 53877 1 82 . 1 . 1 57 57 MET N N 15 118.636 0.07 . . . . . . . 57 M N . 53877 1 83 . 1 . 1 58 58 ARG H H 1 8.548 0.003 . . . . . . . 58 R HN . 53877 1 84 . 1 . 1 58 58 ARG N N 15 119.128 0.07 . . . . . . . 58 R N . 53877 1 85 . 1 . 1 59 59 SER H H 1 7.916 0.003 . . . . . . . 59 S HN . 53877 1 86 . 1 . 1 59 59 SER N N 15 119.022 0.07 . . . . . . . 59 S N . 53877 1 87 . 1 . 1 60 60 LEU H H 1 7.386 0.003 . . . . . . . 60 L HN . 53877 1 88 . 1 . 1 60 60 LEU N N 15 120.963 0.07 . . . . . . . 60 L N . 53877 1 89 . 1 . 1 61 61 GLY H H 1 7.876 0.003 . . . . . . . 61 G HN . 53877 1 90 . 1 . 1 61 61 GLY N N 15 106.996 0.07 . . . . . . . 61 G N . 53877 1 91 . 1 . 1 62 62 GLN H H 1 7.800 0.003 . . . . . . . 62 Q HN . 53877 1 92 . 1 . 1 62 62 GLN N N 15 118.559 0.07 . . . . . . . 62 Q N . 53877 1 93 . 1 . 1 63 63 ASN H H 1 8.740 0.003 . . . . . . . 63 N HN . 53877 1 94 . 1 . 1 63 63 ASN N N 15 116.454 0.07 . . . . . . . 63 N N . 53877 1 95 . 1 . 1 65 65 THR H H 1 8.757 0.003 . . . . . . . 65 T HN . 53877 1 96 . 1 . 1 65 65 THR N N 15 113.107 0.07 . . . . . . . 65 T N . 53877 1 97 . 1 . 1 66 66 GLU H H 1 8.828 0.003 . . . . . . . 66 E HN . 53877 1 98 . 1 . 1 66 66 GLU N N 15 120.790 0.07 . . . . . . . 66 E N . 53877 1 99 . 1 . 1 67 67 ALA H H 1 8.291 0.003 . . . . . . . 67 A HN . 53877 1 100 . 1 . 1 67 67 ALA N N 15 120.891 0.07 . . . . . . . 67 A N . 53877 1 101 . 1 . 1 68 68 GLU H H 1 7.714 0.003 . . . . . . . 68 E HN . 53877 1 102 . 1 . 1 68 68 GLU N N 15 118.867 0.07 . . . . . . . 68 E N . 53877 1 103 . 1 . 1 69 69 LEU H H 1 8.189 0.003 . . . . . . . 69 L HN . 53877 1 104 . 1 . 1 69 69 LEU N N 15 120.626 0.07 . . . . . . . 69 L N . 53877 1 105 . 1 . 1 70 70 GLN H H 1 8.214 0.003 . . . . . . . 70 Q HN . 53877 1 106 . 1 . 1 70 70 GLN N N 15 118.384 0.07 . . . . . . . 70 Q N . 53877 1 107 . 1 . 1 71 71 ASP H H 1 8.112 0.003 . . . . . . . 71 D HN . 53877 1 108 . 1 . 1 71 71 ASP N N 15 120.072 0.07 . . . . . . . 71 D N . 53877 1 109 . 1 . 1 72 72 MET H H 1 7.871 0.003 . . . . . . . 72 M HN . 53877 1 110 . 1 . 1 72 72 MET N N 15 119.403 0.07 . . . . . . . 72 M N . 53877 1 111 . 1 . 1 73 73 ILE H H 1 7.704 0.003 . . . . . . . 73 I HN . 53877 1 112 . 1 . 1 73 73 ILE N N 15 118.282 0.07 . . . . . . . 73 I N . 53877 1 113 . 1 . 1 74 74 ASN H H 1 8.611 0.003 . . . . . . . 74 N HN . 53877 1 114 . 1 . 1 74 74 ASN N N 15 117.871 0.07 . . . . . . . 74 N N . 53877 1 115 . 1 . 1 75 75 GLU H H 1 7.592 0.003 . . . . . . . 75 E HN . 53877 1 116 . 1 . 1 75 75 GLU N N 15 116.378 0.07 . . . . . . . 75 E N . 53877 1 117 . 1 . 1 76 76 VAL H H 1 7.218 0.003 . . . . . . . 76 V HN . 53877 1 118 . 1 . 1 76 76 VAL N N 15 108.216 0.07 . . . . . . . 76 V N . 53877 1 119 . 1 . 1 77 77 ASP H H 1 7.655 0.003 . . . . . . . 77 D HN . 53877 1 120 . 1 . 1 77 77 ASP N N 15 122.012 0.07 . . . . . . . 77 D N . 53877 1 121 . 1 . 1 78 78 ALA H H 1 8.482 0.003 . . . . . . . 78 A HN . 53877 1 122 . 1 . 1 78 78 ALA N N 15 131.884 0.07 . . . . . . . 78 A N . 53877 1 123 . 1 . 1 79 79 ASP H H 1 8.139 0.003 . . . . . . . 79 D HN . 53877 1 124 . 1 . 1 79 79 ASP N N 15 113.735 0.07 . . . . . . . 79 D N . 53877 1 125 . 1 . 1 80 80 GLY H H 1 7.572 0.003 . . . . . . . 80 G HN . 53877 1 126 . 1 . 1 80 80 GLY N N 15 108.432 0.07 . . . . . . . 80 G N . 53877 1 127 . 1 . 1 81 81 ASN H H 1 8.069 0.003 . . . . . . . 81 N HN . 53877 1 128 . 1 . 1 81 81 ASN N N 15 118.552 0.07 . . . . . . . 81 N N . 53877 1 129 . 1 . 1 82 82 GLY H H 1 10.615 0.003 . . . . . . . 82 G HN . 53877 1 130 . 1 . 1 82 82 GLY N N 15 113.575 0.07 . . . . . . . 82 G N . 53877 1 131 . 1 . 1 83 83 THR H H 1 7.697 0.003 . . . . . . . 83 T HN . 53877 1 132 . 1 . 1 83 83 THR N N 15 109.379 0.07 . . . . . . . 83 T N . 53877 1 133 . 1 . 1 84 84 ILE H H 1 8.918 0.003 . . . . . . . 84 I HN . 53877 1 134 . 1 . 1 84 84 ILE N N 15 123.772 0.07 . . . . . . . 84 I N . 53877 1 135 . 1 . 1 85 85 ASP H H 1 8.797 0.003 . . . . . . . 85 D HN . 53877 1 136 . 1 . 1 85 85 ASP N N 15 128.214 0.07 . . . . . . . 85 D N . 53877 1 137 . 1 . 1 86 86 PHE H H 1 8.942 0.003 . . . . . . . 86 F HN . 53877 1 138 . 1 . 1 86 86 PHE N N 15 118.755 0.07 . . . . . . . 86 F N . 53877 1 139 . 1 . 1 88 88 GLU H H 1 7.959 0.003 . . . . . . . 88 E HN . 53877 1 140 . 1 . 1 88 88 GLU N N 15 117.755 0.07 . . . . . . . 88 E N . 53877 1 141 . 1 . 1 89 89 PHE H H 1 8.877 0.003 . . . . . . . 89 F HN . 53877 1 142 . 1 . 1 89 89 PHE N N 15 123.755 0.07 . . . . . . . 89 F N . 53877 1 143 . 1 . 1 90 90 LEU H H 1 8.380 0.003 . . . . . . . 90 L HN . 53877 1 144 . 1 . 1 90 90 LEU N N 15 119.083 0.07 . . . . . . . 90 L N . 53877 1 145 . 1 . 1 91 91 THR H H 1 7.512 0.003 . . . . . . . 91 T HN . 53877 1 146 . 1 . 1 91 91 THR N N 15 115.529 0.07 . . . . . . . 91 T N . 53877 1 147 . 1 . 1 92 92 MET H H 1 7.807 0.003 . . . . . . . 92 M HN . 53877 1 148 . 1 . 1 92 92 MET N N 15 121.755 0.07 . . . . . . . 92 M N . 53877 1 149 . 1 . 1 93 93 MET H H 1 8.078 0.003 . . . . . . . 93 M HN . 53877 1 150 . 1 . 1 93 93 MET N N 15 116.697 0.07 . . . . . . . 93 M N . 53877 1 151 . 1 . 1 94 94 ALA H H 1 8.273 0.003 . . . . . . . 94 A HN . 53877 1 152 . 1 . 1 94 94 ALA N N 15 122.623 0.07 . . . . . . . 94 A N . 53877 1 153 . 1 . 1 95 95 ARG H H 1 7.645 0.003 . . . . . . . 95 R HN . 53877 1 154 . 1 . 1 95 95 ARG N N 15 116.625 0.07 . . . . . . . 95 R N . 53877 1 155 . 1 . 1 96 96 LYS H H 1 7.609 0.003 . . . . . . . 96 K HN . 53877 1 156 . 1 . 1 96 96 LYS N N 15 118.487 0.07 . . . . . . . 96 K N . 53877 1 157 . 1 . 1 97 97 MET H H 1 7.847 0.003 . . . . . . . 97 M HN . 53877 1 158 . 1 . 1 97 97 MET N N 15 118.963 0.07 . . . . . . . 97 M N . 53877 1 159 . 1 . 1 98 98 LYS H H 1 7.880 0.003 . . . . . . . 98 K HN . 53877 1 160 . 1 . 1 98 98 LYS N N 15 120.441 0.07 . . . . . . . 98 K N . 53877 1 161 . 1 . 1 99 99 ASP H H 1 8.326 0.003 . . . . . . . 99 D HN . 53877 1 162 . 1 . 1 99 99 ASP N N 15 121.765 0.07 . . . . . . . 99 D N . 53877 1 163 . 1 . 1 100 100 THR H H 1 8.085 0.003 . . . . . . . 100 T HN . 53877 1 164 . 1 . 1 100 100 THR N N 15 114.466 0.07 . . . . . . . 100 T N . 53877 1 165 . 1 . 1 101 101 ASP H H 1 8.432 0.003 . . . . . . . 101 D HN . 53877 1 166 . 1 . 1 101 101 ASP N N 15 123.125 0.07 . . . . . . . 101 D N . 53877 1 167 . 1 . 1 102 102 SER H H 1 8.450 0.003 . . . . . . . 102 S HN . 53877 1 168 . 1 . 1 102 102 SER N N 15 117.181 0.07 . . . . . . . 102 S N . 53877 1 169 . 1 . 1 103 103 GLU H H 1 8.608 0.003 . . . . . . . 103 E HN . 53877 1 170 . 1 . 1 103 103 GLU N N 15 122.825 0.07 . . . . . . . 103 E N . 53877 1 171 . 1 . 1 104 104 GLU H H 1 8.387 0.003 . . . . . . . 104 E HN . 53877 1 172 . 1 . 1 104 104 GLU N N 15 119.051 0.07 . . . . . . . 104 E N . 53877 1 173 . 1 . 1 105 105 GLU H H 1 8.047 0.003 . . . . . . . 105 E HN . 53877 1 174 . 1 . 1 105 105 GLU N N 15 119.048 0.07 . . . . . . . 105 E N . 53877 1 175 . 1 . 1 106 106 ILE H H 1 8.099 0.003 . . . . . . . 106 I HN . 53877 1 176 . 1 . 1 106 106 ILE N N 15 122.207 0.07 . . . . . . . 106 I N . 53877 1 177 . 1 . 1 107 107 ARG H H 1 8.472 0.003 . . . . . . . 107 R HN . 53877 1 178 . 1 . 1 107 107 ARG N N 15 121.689 0.07 . . . . . . . 107 R N . 53877 1 179 . 1 . 1 108 108 GLU H H 1 8.128 0.003 . . . . . . . 108 E HN . 53877 1 180 . 1 . 1 108 108 GLU N N 15 118.761 0.07 . . . . . . . 108 E N . 53877 1 181 . 1 . 1 109 109 ALA H H 1 8.019 0.003 . . . . . . . 109 A HN . 53877 1 182 . 1 . 1 109 109 ALA N N 15 122.024 0.07 . . . . . . . 109 A N . 53877 1 183 . 1 . 1 110 110 PHE H H 1 8.571 0.003 . . . . . . . 110 F HN . 53877 1 184 . 1 . 1 110 110 PHE N N 15 118.917 0.07 . . . . . . . 110 F N . 53877 1 185 . 1 . 1 111 111 ARG H H 1 7.678 0.003 . . . . . . . 111 R HN . 53877 1 186 . 1 . 1 111 111 ARG N N 15 115.722 0.07 . . . . . . . 111 R N . 53877 1 187 . 1 . 1 112 112 VAL H H 1 7.531 0.003 . . . . . . . 112 V HN . 53877 1 188 . 1 . 1 112 112 VAL N N 15 118.446 0.07 . . . . . . . 112 V N . 53877 1 189 . 1 . 1 113 113 PHE H H 1 7.537 0.003 . . . . . . . 113 F HN . 53877 1 190 . 1 . 1 113 113 PHE N N 15 116.608 0.07 . . . . . . . 113 F N . 53877 1 191 . 1 . 1 114 114 ASP H H 1 7.879 0.003 . . . . . . . 114 D HN . 53877 1 192 . 1 . 1 114 114 ASP N N 15 117.011 0.07 . . . . . . . 114 D N . 53877 1 193 . 1 . 1 115 115 LYS H H 1 7.711 0.003 . . . . . . . 115 K HN . 53877 1 194 . 1 . 1 115 115 LYS N N 15 126.116 0.07 . . . . . . . 115 K N . 53877 1 195 . 1 . 1 116 116 ASP H H 1 8.186 0.003 . . . . . . . 116 D HN . 53877 1 196 . 1 . 1 116 116 ASP N N 15 114.090 0.07 . . . . . . . 116 D N . 53877 1 197 . 1 . 1 117 117 GLY H H 1 7.794 0.003 . . . . . . . 117 G HN . 53877 1 198 . 1 . 1 117 117 GLY N N 15 109.409 0.07 . . . . . . . 117 G N . 53877 1 199 . 1 . 1 118 118 ASN H H 1 8.327 0.003 . . . . . . . 118 N HN . 53877 1 200 . 1 . 1 118 118 ASN N N 15 119.658 0.07 . . . . . . . 118 N N . 53877 1 201 . 1 . 1 119 119 GLY H H 1 10.648 0.003 . . . . . . . 119 G HN . 53877 1 202 . 1 . 1 119 119 GLY N N 15 113.056 0.07 . . . . . . . 119 G N . 53877 1 203 . 1 . 1 120 120 TYR H H 1 7.616 0.003 . . . . . . . 120 Y HN . 53877 1 204 . 1 . 1 120 120 TYR N N 15 115.963 0.07 . . . . . . . 120 Y N . 53877 1 205 . 1 . 1 121 121 ILE H H 1 10.140 0.003 . . . . . . . 121 I HN . 53877 1 206 . 1 . 1 121 121 ILE N N 15 127.358 0.07 . . . . . . . 121 I N . 53877 1 207 . 1 . 1 122 122 SER H H 1 8.946 0.003 . . . . . . . 122 S HN . 53877 1 208 . 1 . 1 122 122 SER N N 15 123.908 0.07 . . . . . . . 122 S N . 53877 1 209 . 1 . 1 123 123 ALA H H 1 9.229 0.003 . . . . . . . 123 A HN . 53877 1 210 . 1 . 1 123 123 ALA N N 15 123.079 0.07 . . . . . . . 123 A N . 53877 1 211 . 1 . 1 124 124 ALA H H 1 8.269 0.003 . . . . . . . 124 A HN . 53877 1 212 . 1 . 1 124 124 ALA N N 15 118.561 0.07 . . . . . . . 124 A N . 53877 1 213 . 1 . 1 125 125 GLU H H 1 7.898 0.003 . . . . . . . 125 E HN . 53877 1 214 . 1 . 1 125 125 GLU N N 15 119.940 0.07 . . . . . . . 125 E N . 53877 1 215 . 1 . 1 126 126 LEU H H 1 8.587 0.003 . . . . . . . 126 L HN . 53877 1 216 . 1 . 1 126 126 LEU N N 15 121.297 0.07 . . . . . . . 126 L N . 53877 1 217 . 1 . 1 129 129 VAL H H 1 7.959 0.003 . . . . . . . 129 V HN . 53877 1 218 . 1 . 1 129 129 VAL N N 15 119.164 0.07 . . . . . . . 129 V N . 53877 1 219 . 1 . 1 130 130 MET H H 1 8.241 0.003 . . . . . . . 130 M HN . 53877 1 220 . 1 . 1 130 130 MET N N 15 116.735 0.07 . . . . . . . 130 M N . 53877 1 221 . 1 . 1 131 131 THR H H 1 8.198 0.003 . . . . . . . 131 T HN . 53877 1 222 . 1 . 1 131 131 THR N N 15 115.188 0.07 . . . . . . . 131 T N . 53877 1 223 . 1 . 1 132 132 ASN H H 1 7.921 0.003 . . . . . . . 132 N HN . 53877 1 224 . 1 . 1 132 132 ASN N N 15 122.161 0.07 . . . . . . . 132 N N . 53877 1 225 . 1 . 1 134 134 GLY H H 1 7.861 0.003 . . . . . . . 134 G HN . 53877 1 226 . 1 . 1 134 134 GLY N N 15 106.930 0.07 . . . . . . . 134 G N . 53877 1 227 . 1 . 1 135 135 GLU H H 1 7.917 0.003 . . . . . . . 135 E HN . 53877 1 228 . 1 . 1 135 135 GLU N N 15 120.366 0.07 . . . . . . . 135 E N . 53877 1 229 . 1 . 1 136 136 LYS H H 1 8.595 0.003 . . . . . . . 136 K HN . 53877 1 230 . 1 . 1 136 136 LYS N N 15 124.285 0.07 . . . . . . . 136 K N . 53877 1 231 . 1 . 1 137 137 LEU H H 1 8.114 0.003 . . . . . . . 137 L HN . 53877 1 232 . 1 . 1 137 137 LEU N N 15 124.893 0.07 . . . . . . . 137 L N . 53877 1 233 . 1 . 1 138 138 THR H H 1 9.161 0.003 . . . . . . . 138 T HN . 53877 1 234 . 1 . 1 138 138 THR N N 15 114.622 0.07 . . . . . . . 138 T N . 53877 1 235 . 1 . 1 139 139 ASP H H 1 8.917 0.003 . . . . . . . 139 D HN . 53877 1 236 . 1 . 1 139 139 ASP N N 15 121.257 0.07 . . . . . . . 139 D N . 53877 1 237 . 1 . 1 140 140 GLU H H 1 8.674 0.003 . . . . . . . 140 E HN . 53877 1 238 . 1 . 1 140 140 GLU N N 15 119.217 0.07 . . . . . . . 140 E N . 53877 1 239 . 1 . 1 141 141 GLU H H 1 7.773 0.003 . . . . . . . 141 E HN . 53877 1 240 . 1 . 1 141 141 GLU N N 15 120.700 0.07 . . . . . . . 141 E N . 53877 1 241 . 1 . 1 142 142 VAL H H 1 8.068 0.003 . . . . . . . 142 V HN . 53877 1 242 . 1 . 1 142 142 VAL N N 15 121.148 0.07 . . . . . . . 142 V N . 53877 1 243 . 1 . 1 143 143 ASP H H 1 8.058 0.003 . . . . . . . 143 D HN . 53877 1 244 . 1 . 1 143 143 ASP N N 15 119.669 0.07 . . . . . . . 143 D N . 53877 1 245 . 1 . 1 144 144 GLU H H 1 8.022 0.003 . . . . . . . 144 E HN . 53877 1 246 . 1 . 1 144 144 GLU N N 15 119.683 0.07 . . . . . . . 144 E N . 53877 1 247 . 1 . 1 145 145 MET H H 1 7.829 0.003 . . . . . . . 145 M HN . 53877 1 248 . 1 . 1 145 145 MET N N 15 119.628 0.07 . . . . . . . 145 M N . 53877 1 249 . 1 . 1 146 146 ILE H H 1 7.921 0.003 . . . . . . . 146 I HN . 53877 1 250 . 1 . 1 146 146 ILE N N 15 118.381 0.07 . . . . . . . 146 I N . 53877 1 251 . 1 . 1 147 147 ARG H H 1 8.227 0.003 . . . . . . . 147 R HN . 53877 1 252 . 1 . 1 147 147 ARG N N 15 118.436 0.07 . . . . . . . 147 R N . 53877 1 253 . 1 . 1 148 148 GLU H H 1 7.951 0.003 . . . . . . . 148 E HN . 53877 1 254 . 1 . 1 148 148 GLU N N 15 115.991 0.07 . . . . . . . 148 E N . 53877 1 255 . 1 . 1 149 149 ALA H H 1 7.330 0.003 . . . . . . . 149 A HN . 53877 1 256 . 1 . 1 149 149 ALA N N 15 118.944 0.07 . . . . . . . 149 A N . 53877 1 257 . 1 . 1 150 150 ASP H H 1 7.874 0.003 . . . . . . . 150 D HN . 53877 1 258 . 1 . 1 150 150 ASP N N 15 117.807 0.07 . . . . . . . 150 D N . 53877 1 259 . 1 . 1 151 151 ILE H H 1 8.359 0.003 . . . . . . . 151 I HN . 53877 1 260 . 1 . 1 151 151 ILE N N 15 127.922 0.07 . . . . . . . 151 I N . 53877 1 261 . 1 . 1 152 152 ASP H H 1 8.305 0.003 . . . . . . . 152 D HN . 53877 1 262 . 1 . 1 152 152 ASP N N 15 116.669 0.07 . . . . . . . 152 D N . 53877 1 263 . 1 . 1 153 153 GLY H H 1 7.584 0.003 . . . . . . . 153 G HN . 53877 1 264 . 1 . 1 153 153 GLY N N 15 108.660 0.07 . . . . . . . 153 G N . 53877 1 265 . 1 . 1 154 154 ASP H H 1 8.337 0.003 . . . . . . . 154 D HN . 53877 1 266 . 1 . 1 154 154 ASP N N 15 120.929 0.07 . . . . . . . 154 D N . 53877 1 267 . 1 . 1 155 155 GLY H H 1 10.383 0.003 . . . . . . . 155 G HN . 53877 1 268 . 1 . 1 155 155 GLY N N 15 113.053 0.07 . . . . . . . 155 G N . 53877 1 269 . 1 . 1 156 156 GLN H H 1 7.966 0.003 . . . . . . . 156 Q HN . 53877 1 270 . 1 . 1 156 156 GLN N N 15 115.508 0.07 . . . . . . . 156 Q N . 53877 1 271 . 1 . 1 157 157 VAL H H 1 9.128 0.003 . . . . . . . 157 V HN . 53877 1 272 . 1 . 1 157 157 VAL N N 15 125.460 0.07 . . . . . . . 157 V N . 53877 1 273 . 1 . 1 158 158 ASN H H 1 9.521 0.003 . . . . . . . 158 N HN . 53877 1 274 . 1 . 1 158 158 ASN N N 15 129.124 0.07 . . . . . . . 158 N N . 53877 1 275 . 1 . 1 159 159 TYR H H 1 8.471 0.003 . . . . . . . 159 Y HN . 53877 1 276 . 1 . 1 159 159 TYR N N 15 118.610 0.07 . . . . . . . 159 Y N . 53877 1 277 . 1 . 1 160 160 GLU H H 1 8.122 0.003 . . . . . . . 160 E HN . 53877 1 278 . 1 . 1 160 160 GLU N N 15 118.512 0.07 . . . . . . . 160 E N . 53877 1 279 . 1 . 1 161 161 GLU H H 1 8.781 0.003 . . . . . . . 161 E HN . 53877 1 280 . 1 . 1 161 161 GLU N N 15 119.952 0.07 . . . . . . . 161 E N . 53877 1 281 . 1 . 1 162 162 PHE H H 1 8.940 0.003 . . . . . . . 162 F HN . 53877 1 282 . 1 . 1 162 162 PHE N N 15 124.839 0.07 . . . . . . . 162 F N . 53877 1 283 . 1 . 1 163 163 VAL H H 1 8.570 0.003 . . . . . . . 163 V HN . 53877 1 284 . 1 . 1 163 163 VAL N N 15 119.572 0.07 . . . . . . . 163 V N . 53877 1 285 . 1 . 1 164 164 GLN H H 1 7.432 0.003 . . . . . . . 164 Q HN . 53877 1 286 . 1 . 1 164 164 GLN N N 15 118.252 0.07 . . . . . . . 164 Q N . 53877 1 287 . 1 . 1 166 166 MET H H 1 7.817 0.003 . . . . . . . 166 M HN . 53877 1 288 . 1 . 1 166 166 MET N N 15 114.811 0.07 . . . . . . . 166 M N . 53877 1 289 . 1 . 1 167 167 THR H H 1 7.554 0.003 . . . . . . . 167 T HN . 53877 1 290 . 1 . 1 167 167 THR N N 15 110.933 0.07 . . . . . . . 167 T N . 53877 1 291 . 1 . 1 168 168 ALA H H 1 7.760 0.003 . . . . . . . 168 A HN . 53877 1 292 . 1 . 1 168 168 ALA N N 15 126.902 0.07 . . . . . . . 168 A N . 53877 1 293 . 1 . 1 169 169 LYS H H 1 7.880 0.003 . . . . . . . 169 K HN . 53877 1 294 . 1 . 1 169 169 LYS N N 15 125.964 0.07 . . . . . . . 169 K N . 53877 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53877 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name Assigned_chemical_shifts_2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height G13N-HN 110.122 8.383 29432236 L14N-HN 120.707 8.007 30156496 R17N-HN 121.478 8.459 32775528 G18N-HN 109.962 8.531 35785552 S19N-HN 115.352 8.195 53884300 H20N-HN 122.447 7.918 9255162 A22N-HN 123.309 8.473 25789868 D23N-HN 117.506 8.048 21936736 Q24N-HN 118.120 7.920 38167624 T26N-HN 113.139 8.747 33532982 E27N-HN 120.534 9.048 31859838 E28N-HN 119.637 8.723 31704048 Q29N-HN 120.403 7.748 28092826 I30N-HN 119.770 8.438 12830417 A31N-HN 121.334 8.007 25765800 E32N-HN 119.849 7.811 25448258 F33N-HN 120.395 8.614 17801252 K34N-HN 123.900 9.233 15738839 E35N-HN 120.426 7.773 27681000 A36N-HN 122.795 8.021 21505870 F37N-HN 119.521 8.858 10767785 S38N-HN 112.804 7.916 16299461 L39N-HN 120.966 7.446 25928872 F40N-HN 115.318 7.344 9714747 D41N-HN 117.790 7.876 29551020 K42N-HN 124.543 7.685 23283234 D43N-HN 113.971 8.046 29946268 G44N-HN 109.107 7.680 37843184 D45N-HN 120.757 8.390 26752388 G46N-HN 113.381 10.643 16758838 T47N-HN 113.020 8.130 27093752 I48N-HN 127.101 9.813 8271978 T49N-HN 116.618 8.458 13454859 T50N-HN 112.914 9.131 21513322 K51N-HN 121.019 7.686 33266754 E52N-HN 121.624 7.689 17788678 L53N-HN 120.871 8.750 18830184 G54N-HN 105.735 8.665 16371154 T55N-HN 118.022 7.918 37532752 V56N-HN 122.196 7.613 26062224 M57N-HN 118.636 8.481 23987304 R58N-HN 119.128 8.548 23277904 S59N-HN 119.022 7.916 37178236 L60N-HN 120.963 7.386 14485628 G61N-HN 106.996 7.876 25846008 Q62N-HN 118.559 7.800 30978320 N63N-HN 116.454 8.740 36431324 T65N-HN 113.107 8.757 34211888 E66N-HN 120.790 8.828 32119052 A67N-HN 120.891 8.291 49476868 E68N-HN 118.867 7.714 31748922 L69N-HN 120.626 8.189 20434028 Q70N-HN 118.384 8.214 32250984 D71N-HN 120.072 8.112 31273758 M72N-HN 119.403 7.871 32620996 I73N-HN 118.282 7.704 17701916 N74N-HN 117.871 8.611 22587604 E75N-HN 116.378 7.592 32657560 V76N-HN 108.216 7.218 9847941 D77N-HN 122.012 7.655 18522500 A78N-HN 131.884 8.482 18203890 D79N-HN 113.735 8.139 28938374 G80N-HN 108.432 7.572 26313076 N81N-HN 118.552 8.069 29205324 G82N-HN 113.575 10.615 18078632 T83N-HN 109.379 7.697 26145808 I84N-HN 123.772 8.918 15392926 D85N-HN 128.214 8.797 10869851 F86N-HN 118.755 8.942 13348551 E88N-HN 117.755 7.959 10182487 F89N-HN 123.755 8.877 14230654 L90N-HN 119.083 8.380 25315500 T91N-HN 115.529 7.512 13071230 M92N-HN 121.755 7.807 11112747 M93N-HN 116.697 8.078 12005261 A94N-HN 122.623 8.273 12071268 R95N-HN 116.625 7.645 18147790 K96N-HN 118.487 7.609 11751095 M97N-HN 118.963 7.847 14951269 K98N-HN 120.441 7.880 16483418 D99N-HN 121.765 8.326 21542722 T100N-HN 114.466 8.085 31843492 D101N-HN 123.125 8.432 39546432 S102N-HN 117.181 8.450 25579944 E103N-HN 122.825 8.608 16945836 E104N-HN 119.051 8.387 23774566 E105N-HN 119.048 8.047 20441040 I106N-HN 122.207 8.099 14746147 R107N-HN 121.689 8.472 28246810 E108N-HN 118.761 8.128 23860936 A109N-HN 122.024 8.019 21443958 F110N-HN 118.917 8.571 16243015 R111N-HN 115.722 7.678 15024182 V112N-HN 118.446 7.531 35942752 F113N-HN 116.608 7.537 7617631 D114N-HN 117.011 7.879 15952815 K115N-HN 126.116 7.711 22249890 D116N-HN 114.090 8.186 28905136 G117N-HN 109.409 7.794 25069180 N118N-HN 119.658 8.327 23594460 G119N-HN 113.056 10.648 14276764 Y120N-HN 115.963 7.616 24690512 I121N-HN 127.358 10.140 13088847 S122N-HN 123.908 8.946 14192691 A123N-HN 123.079 9.229 25901426 A124N-HN 118.561 8.269 45843924 E125N-HN 119.940 7.898 16307742 L126N-HN 121.297 8.587 13347285 V129N-HN 119.164 7.959 13965411 M130N-HN 116.735 8.241 12702930 T131N-HN 115.188 8.198 21714458 N132N-HN 122.161 7.921 9305931 G134N-HN 106.930 7.861 17132456 E135N-HN 120.366 7.917 21805080 K136N-HN 124.285 8.595 30839608 L137N-HN 124.893 8.114 37438944 T138N-HN 114.622 9.161 21589090 D139N-HN 121.257 8.917 30199396 E140N-HN 119.217 8.674 41115560 E141N-HN 120.700 7.773 31709004 V142N-HN 121.148 8.068 23759004 D143N-HN 119.669 8.058 27258976 E144N-HN 119.683 8.022 34960560 M145N-HN 119.628 7.829 24375728 I146N-HN 118.381 7.921 22616072 R147N-HN 118.436 8.227 33203096 E148N-HN 115.991 7.951 22033242 A149N-HN 118.944 7.330 21151036 D150N-HN 117.807 7.874 30712276 I151N-HN 127.922 8.359 15835640 D152N-HN 116.669 8.305 24753124 G153N-HN 108.660 7.584 23532412 D154N-HN 120.929 8.337 27528374 G155N-HN 113.053 10.383 16223322 Q156N-HN 115.508 7.966 34073808 V157N-HN 125.460 9.128 17142300 N158N-HN 129.124 9.521 11598064 Y159N-HN 118.610 8.471 24576184 E160N-HN 118.512 8.122 34761120 E161N-HN 119.952 8.781 16664321 F162N-HN 124.839 8.940 10794483 V163N-HN 119.572 8.570 15957035 Q164N-HN 118.252 7.432 19982412 M166N-HN 114.811 7.817 14192156 T167N-HN 110.933 7.554 14579395 A168N-HN 126.902 7.760 28942306 K169N-HN 125.964 7.880 72624032 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . folded 36 ppm . . . . . . 53877 1 2 . . H 1 HN . 'not observed' 15.62 ppm . . . . . . 53877 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53877 1 stop_ save_