data_53878 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53878 _Entry.Title ; 1H and 15N resonance assignments of the calmodulin in the Ca2+-free 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 53878 2 Hiroyuki Kumeta . . . 0000-0003-3713-2122 53878 3 Tomoyasu Aizawa . . . 0000-0001-9134-7576 53878 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53878 spectral_peak_list 1 53878 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 150 53878 '1H chemical shifts' 150 53878 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 . 53878 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' 53878 BMRB 53876 '1H and 15N resonance assignments of the calmodulin-LL-37 fusion protein in the Ca2+-free state' 53878 BMRB 53877 '1H and 15N resonance assignments of the calmodulin in the Ca2+-bound state' 53878 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53878 _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 . . . . 53878 1 2 Jeremia Chrisnanto . O. . . 53878 1 3 Dessalegn Tefera . A. . . 53878 1 4 Hiroyuki Kumeta . . . . 53878 1 5 Kosuke Maeda . . . . 53878 1 6 Kotaro Tsukioka . . . . 53878 1 7 Waka Ueda . . . . 53878 1 8 Fumi Hirai . . . . 53878 1 9 Yasuhiro Kumaki . . . . 53878 1 10 Sakae Tsuda . . . . 53878 1 11 Tatsuya Arai . . . . 53878 1 12 Tomoyasu Aizawa . . . . 53878 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LL-37 53878 1 MD 53878 1 NMR 53878 1 aggregation 53878 1 calmodulin 53878 1 'protein solubilization' 53878 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53878 _Assembly.ID 1 _Assembly.Name calmodulin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 . _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 . . . 53878 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53878 _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 . 53878 1 2 . GLY . 53878 1 3 . SER . 53878 1 4 . SER . 53878 1 5 . HIS . 53878 1 6 . HIS . 53878 1 7 . HIS . 53878 1 8 . HIS . 53878 1 9 . HIS . 53878 1 10 . HIS . 53878 1 11 . SER . 53878 1 12 . SER . 53878 1 13 . GLY . 53878 1 14 . LEU . 53878 1 15 . VAL . 53878 1 16 . PRO . 53878 1 17 . ARG . 53878 1 18 . GLY . 53878 1 19 . SER . 53878 1 20 . HIS . 53878 1 21 . MET . 53878 1 22 . ALA . 53878 1 23 . ASP . 53878 1 24 . GLN . 53878 1 25 . LEU . 53878 1 26 . THR . 53878 1 27 . GLU . 53878 1 28 . GLU . 53878 1 29 . GLN . 53878 1 30 . ILE . 53878 1 31 . ALA . 53878 1 32 . GLU . 53878 1 33 . PHE . 53878 1 34 . LYS . 53878 1 35 . GLU . 53878 1 36 . ALA . 53878 1 37 . PHE . 53878 1 38 . SER . 53878 1 39 . LEU . 53878 1 40 . PHE . 53878 1 41 . ASP . 53878 1 42 . LYS . 53878 1 43 . ASP . 53878 1 44 . GLY . 53878 1 45 . ASP . 53878 1 46 . GLY . 53878 1 47 . THR . 53878 1 48 . ILE . 53878 1 49 . THR . 53878 1 50 . THR . 53878 1 51 . LYS . 53878 1 52 . GLU . 53878 1 53 . LEU . 53878 1 54 . GLY . 53878 1 55 . THR . 53878 1 56 . VAL . 53878 1 57 . MET . 53878 1 58 . ARG . 53878 1 59 . SER . 53878 1 60 . LEU . 53878 1 61 . GLY . 53878 1 62 . GLN . 53878 1 63 . ASN . 53878 1 64 . PRO . 53878 1 65 . THR . 53878 1 66 . GLU . 53878 1 67 . ALA . 53878 1 68 . GLU . 53878 1 69 . LEU . 53878 1 70 . GLN . 53878 1 71 . ASP . 53878 1 72 . MET . 53878 1 73 . ILE . 53878 1 74 . ASN . 53878 1 75 . GLU . 53878 1 76 . VAL . 53878 1 77 . ASP . 53878 1 78 . ALA . 53878 1 79 . ASP . 53878 1 80 . GLY . 53878 1 81 . ASN . 53878 1 82 . GLY . 53878 1 83 . THR . 53878 1 84 . ILE . 53878 1 85 . ASP . 53878 1 86 . PHE . 53878 1 87 . PRO . 53878 1 88 . GLU . 53878 1 89 . PHE . 53878 1 90 . LEU . 53878 1 91 . THR . 53878 1 92 . MET . 53878 1 93 . MET . 53878 1 94 . ALA . 53878 1 95 . ARG . 53878 1 96 . LYS . 53878 1 97 . MET . 53878 1 98 . LYS . 53878 1 99 . ASP . 53878 1 100 . THR . 53878 1 101 . ASP . 53878 1 102 . SER . 53878 1 103 . GLU . 53878 1 104 . GLU . 53878 1 105 . GLU . 53878 1 106 . ILE . 53878 1 107 . ARG . 53878 1 108 . GLU . 53878 1 109 . ALA . 53878 1 110 . PHE . 53878 1 111 . ARG . 53878 1 112 . VAL . 53878 1 113 . PHE . 53878 1 114 . ASP . 53878 1 115 . LYS . 53878 1 116 . ASP . 53878 1 117 . GLY . 53878 1 118 . ASN . 53878 1 119 . GLY . 53878 1 120 . TYR . 53878 1 121 . ILE . 53878 1 122 . SER . 53878 1 123 . ALA . 53878 1 124 . ALA . 53878 1 125 . GLU . 53878 1 126 . LEU . 53878 1 127 . ARG . 53878 1 128 . HIS . 53878 1 129 . VAL . 53878 1 130 . MET . 53878 1 131 . THR . 53878 1 132 . ASN . 53878 1 133 . LEU . 53878 1 134 . GLY . 53878 1 135 . GLU . 53878 1 136 . LYS . 53878 1 137 . LEU . 53878 1 138 . THR . 53878 1 139 . ASP . 53878 1 140 . GLU . 53878 1 141 . GLU . 53878 1 142 . VAL . 53878 1 143 . ASP . 53878 1 144 . GLU . 53878 1 145 . MET . 53878 1 146 . ILE . 53878 1 147 . ARG . 53878 1 148 . GLU . 53878 1 149 . ALA . 53878 1 150 . ASP . 53878 1 151 . ILE . 53878 1 152 . ASP . 53878 1 153 . GLY . 53878 1 154 . ASP . 53878 1 155 . GLY . 53878 1 156 . GLN . 53878 1 157 . VAL . 53878 1 158 . ASN . 53878 1 159 . TYR . 53878 1 160 . GLU . 53878 1 161 . GLU . 53878 1 162 . PHE . 53878 1 163 . VAL . 53878 1 164 . GLN . 53878 1 165 . MET . 53878 1 166 . MET . 53878 1 167 . THR . 53878 1 168 . ALA . 53878 1 169 . LYS . 53878 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 53878 1 . GLY 2 2 53878 1 . SER 3 3 53878 1 . SER 4 4 53878 1 . HIS 5 5 53878 1 . HIS 6 6 53878 1 . HIS 7 7 53878 1 . HIS 8 8 53878 1 . HIS 9 9 53878 1 . HIS 10 10 53878 1 . SER 11 11 53878 1 . SER 12 12 53878 1 . GLY 13 13 53878 1 . LEU 14 14 53878 1 . VAL 15 15 53878 1 . PRO 16 16 53878 1 . ARG 17 17 53878 1 . GLY 18 18 53878 1 . SER 19 19 53878 1 . HIS 20 20 53878 1 . MET 21 21 53878 1 . ALA 22 22 53878 1 . ASP 23 23 53878 1 . GLN 24 24 53878 1 . LEU 25 25 53878 1 . THR 26 26 53878 1 . GLU 27 27 53878 1 . GLU 28 28 53878 1 . GLN 29 29 53878 1 . ILE 30 30 53878 1 . ALA 31 31 53878 1 . GLU 32 32 53878 1 . PHE 33 33 53878 1 . LYS 34 34 53878 1 . GLU 35 35 53878 1 . ALA 36 36 53878 1 . PHE 37 37 53878 1 . SER 38 38 53878 1 . LEU 39 39 53878 1 . PHE 40 40 53878 1 . ASP 41 41 53878 1 . LYS 42 42 53878 1 . ASP 43 43 53878 1 . GLY 44 44 53878 1 . ASP 45 45 53878 1 . GLY 46 46 53878 1 . THR 47 47 53878 1 . ILE 48 48 53878 1 . THR 49 49 53878 1 . THR 50 50 53878 1 . LYS 51 51 53878 1 . GLU 52 52 53878 1 . LEU 53 53 53878 1 . GLY 54 54 53878 1 . THR 55 55 53878 1 . VAL 56 56 53878 1 . MET 57 57 53878 1 . ARG 58 58 53878 1 . SER 59 59 53878 1 . LEU 60 60 53878 1 . GLY 61 61 53878 1 . GLN 62 62 53878 1 . ASN 63 63 53878 1 . PRO 64 64 53878 1 . THR 65 65 53878 1 . GLU 66 66 53878 1 . ALA 67 67 53878 1 . GLU 68 68 53878 1 . LEU 69 69 53878 1 . GLN 70 70 53878 1 . ASP 71 71 53878 1 . MET 72 72 53878 1 . ILE 73 73 53878 1 . ASN 74 74 53878 1 . GLU 75 75 53878 1 . VAL 76 76 53878 1 . ASP 77 77 53878 1 . ALA 78 78 53878 1 . ASP 79 79 53878 1 . GLY 80 80 53878 1 . ASN 81 81 53878 1 . GLY 82 82 53878 1 . THR 83 83 53878 1 . ILE 84 84 53878 1 . ASP 85 85 53878 1 . PHE 86 86 53878 1 . PRO 87 87 53878 1 . GLU 88 88 53878 1 . PHE 89 89 53878 1 . LEU 90 90 53878 1 . THR 91 91 53878 1 . MET 92 92 53878 1 . MET 93 93 53878 1 . ALA 94 94 53878 1 . ARG 95 95 53878 1 . LYS 96 96 53878 1 . MET 97 97 53878 1 . LYS 98 98 53878 1 . ASP 99 99 53878 1 . THR 100 100 53878 1 . ASP 101 101 53878 1 . SER 102 102 53878 1 . GLU 103 103 53878 1 . GLU 104 104 53878 1 . GLU 105 105 53878 1 . ILE 106 106 53878 1 . ARG 107 107 53878 1 . GLU 108 108 53878 1 . ALA 109 109 53878 1 . PHE 110 110 53878 1 . ARG 111 111 53878 1 . VAL 112 112 53878 1 . PHE 113 113 53878 1 . ASP 114 114 53878 1 . LYS 115 115 53878 1 . ASP 116 116 53878 1 . GLY 117 117 53878 1 . ASN 118 118 53878 1 . GLY 119 119 53878 1 . TYR 120 120 53878 1 . ILE 121 121 53878 1 . SER 122 122 53878 1 . ALA 123 123 53878 1 . ALA 124 124 53878 1 . GLU 125 125 53878 1 . LEU 126 126 53878 1 . ARG 127 127 53878 1 . HIS 128 128 53878 1 . VAL 129 129 53878 1 . MET 130 130 53878 1 . THR 131 131 53878 1 . ASN 132 132 53878 1 . LEU 133 133 53878 1 . GLY 134 134 53878 1 . GLU 135 135 53878 1 . LYS 136 136 53878 1 . LEU 137 137 53878 1 . THR 138 138 53878 1 . ASP 139 139 53878 1 . GLU 140 140 53878 1 . GLU 141 141 53878 1 . VAL 142 142 53878 1 . ASP 143 143 53878 1 . GLU 144 144 53878 1 . MET 145 145 53878 1 . ILE 146 146 53878 1 . ARG 147 147 53878 1 . GLU 148 148 53878 1 . ALA 149 149 53878 1 . ASP 150 150 53878 1 . ILE 151 151 53878 1 . ASP 152 152 53878 1 . GLY 153 153 53878 1 . ASP 154 154 53878 1 . GLY 155 155 53878 1 . GLN 156 156 53878 1 . VAL 157 157 53878 1 . ASN 158 158 53878 1 . TYR 159 159 53878 1 . GLU 160 160 53878 1 . GLU 161 161 53878 1 . PHE 162 162 53878 1 . VAL 163 163 53878 1 . GLN 164 164 53878 1 . MET 165 165 53878 1 . MET 166 166 53878 1 . THR 167 167 53878 1 . ALA 168 168 53878 1 . LYS 169 169 53878 1 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 53878 _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 . 53878 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 53878 _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 . . . 53878 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53878 _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 . . . . 53878 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 53878 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 53878 1 4 EDTA 'natural abundance' . . . . . . 30 . . mM . . . . 53878 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 53878 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 53878 _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 53878 1 pressure 1 . atm 53878 1 temperature 298.15 . K 53878 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53878 _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 . 53878 1 processing . 53878 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53878 _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' . 53878 2 'peak picking' . 53878 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 53878 _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 53878 _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 . . . . . . . . . . . . . . . . . 53878 1 2 '3D 1H-15N NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53878 1 3 '3D 1H-15N TOCSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53878 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 53878 _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 . . . . . 53878 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53878 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53878 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 53878 _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' . . . 53878 1 2 '3D 1H-15N NOESY' . . . 53878 1 3 '3D 1H-15N TOCSY' . . . 53878 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 . . 53878 1 2 $software_2 . . 53878 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 8.411 0.003 . . . . . . . 13 G HN . 53878 1 2 . 1 . 1 13 13 GLY N N 15 110.578 0.07 . . . . . . . 13 G N . 53878 1 3 . 1 . 1 14 14 LEU H H 1 8.066 0.003 . . . . . . . 14 L HN . 53878 1 4 . 1 . 1 14 14 LEU N N 15 121.402 0.07 . . . . . . . 14 L N . 53878 1 5 . 1 . 1 15 15 VAL H H 1 8.059 0.003 . . . . . . . 15 V HN . 53878 1 6 . 1 . 1 15 15 VAL N N 15 121.708 0.07 . . . . . . . 15 V N . 53878 1 7 . 1 . 1 17 17 ARG H H 1 8.504 0.003 . . . . . . . 17 R HN . 53878 1 8 . 1 . 1 17 17 ARG N N 15 121.949 0.07 . . . . . . . 17 R N . 53878 1 9 . 1 . 1 18 18 GLY H H 1 8.531 0.003 . . . . . . . 18 G HN . 53878 1 10 . 1 . 1 18 18 GLY N N 15 110.247 0.07 . . . . . . . 18 G N . 53878 1 11 . 1 . 1 22 22 ALA H H 1 8.411 0.003 . . . . . . . 22 A HN . 53878 1 12 . 1 . 1 22 22 ALA N N 15 123.292 0.07 . . . . . . . 22 A N . 53878 1 13 . 1 . 1 23 23 ASP H H 1 8.077 0.003 . . . . . . . 23 D HN . 53878 1 14 . 1 . 1 23 23 ASP N N 15 117.576 0.07 . . . . . . . 23 D N . 53878 1 15 . 1 . 1 24 24 GLN H H 1 7.959 0.003 . . . . . . . 24 Q HN . 53878 1 16 . 1 . 1 24 24 GLN N N 15 117.677 0.07 . . . . . . . 24 Q N . 53878 1 17 . 1 . 1 25 25 LEU H H 1 7.844 0.003 . . . . . . . 25 L HN . 53878 1 18 . 1 . 1 25 25 LEU N N 15 121.004 0.07 . . . . . . . 25 L N . 53878 1 19 . 1 . 1 26 26 THR H H 1 8.784 0.003 . . . . . . . 26 T HN . 53878 1 20 . 1 . 1 26 26 THR N N 15 112.886 0.07 . . . . . . . 26 T N . 53878 1 21 . 1 . 1 27 27 GLU H H 1 9.031 0.003 . . . . . . . 27 E HN . 53878 1 22 . 1 . 1 27 27 GLU N N 15 120.507 0.07 . . . . . . . 27 E N . 53878 1 23 . 1 . 1 28 28 GLU H H 1 8.749 0.003 . . . . . . . 28 E HN . 53878 1 24 . 1 . 1 28 28 GLU N N 15 119.423 0.07 . . . . . . . 28 E N . 53878 1 25 . 1 . 1 29 29 GLN H H 1 7.743 0.003 . . . . . . . 29 Q HN . 53878 1 26 . 1 . 1 29 29 GLN N N 15 120.747 0.07 . . . . . . . 29 Q N . 53878 1 27 . 1 . 1 30 30 ILE H H 1 8.252 0.003 . . . . . . . 30 I HN . 53878 1 28 . 1 . 1 30 30 ILE N N 15 118.534 0.07 . . . . . . . 30 I N . 53878 1 29 . 1 . 1 31 31 ALA H H 1 7.962 0.003 . . . . . . . 31 A HN . 53878 1 30 . 1 . 1 31 31 ALA N N 15 120.660 0.07 . . . . . . . 31 A N . 53878 1 31 . 1 . 1 32 32 GLU H H 1 7.799 0.003 . . . . . . . 32 E HN . 53878 1 32 . 1 . 1 32 32 GLU N N 15 120.381 0.07 . . . . . . . 32 E N . 53878 1 33 . 1 . 1 33 33 PHE H H 1 8.788 0.003 . . . . . . . 33 F HN . 53878 1 34 . 1 . 1 33 33 PHE N N 15 120.403 0.07 . . . . . . . 33 F N . 53878 1 35 . 1 . 1 34 34 LYS H H 1 9.274 0.003 . . . . . . . 34 K HN . 53878 1 36 . 1 . 1 34 34 LYS N N 15 121.683 0.07 . . . . . . . 34 K N . 53878 1 37 . 1 . 1 35 35 GLU H H 1 8.098 0.003 . . . . . . . 35 E HN . 53878 1 38 . 1 . 1 35 35 GLU N N 15 120.743 0.07 . . . . . . . 35 E N . 53878 1 39 . 1 . 1 36 36 ALA H H 1 7.625 0.003 . . . . . . . 36 A HN . 53878 1 40 . 1 . 1 36 36 ALA N N 15 120.955 0.07 . . . . . . . 36 A N . 53878 1 41 . 1 . 1 37 37 PHE H H 1 8.528 0.003 . . . . . . . 37 F HN . 53878 1 42 . 1 . 1 37 37 PHE N N 15 117.995 0.07 . . . . . . . 37 F N . 53878 1 43 . 1 . 1 38 38 SER H H 1 8.477 0.003 . . . . . . . 38 S HN . 53878 1 44 . 1 . 1 38 38 SER N N 15 111.229 0.07 . . . . . . . 38 S N . 53878 1 45 . 1 . 1 39 39 LEU H H 1 7.369 0.003 . . . . . . . 39 L HN . 53878 1 46 . 1 . 1 39 39 LEU N N 15 121.405 0.07 . . . . . . . 39 L N . 53878 1 47 . 1 . 1 40 40 PHE H H 1 7.398 0.003 . . . . . . . 40 F HN . 53878 1 48 . 1 . 1 40 40 PHE N N 15 114.851 0.07 . . . . . . . 40 F N . 53878 1 49 . 1 . 1 41 41 ASP H H 1 7.315 0.003 . . . . . . . 41 D HN . 53878 1 50 . 1 . 1 41 41 ASP N N 15 122.826 0.07 . . . . . . . 41 D N . 53878 1 51 . 1 . 1 42 42 LYS H H 1 8.030 0.003 . . . . . . . 42 K HN . 53878 1 52 . 1 . 1 42 42 LYS N N 15 123.803 0.07 . . . . . . . 42 K N . 53878 1 53 . 1 . 1 43 43 ASP H H 1 8.671 0.003 . . . . . . . 43 D HN . 53878 1 54 . 1 . 1 43 43 ASP N N 15 116.910 0.07 . . . . . . . 43 D N . 53878 1 55 . 1 . 1 44 44 GLY H H 1 7.992 0.003 . . . . . . . 44 G HN . 53878 1 56 . 1 . 1 44 44 GLY N N 15 110.801 0.07 . . . . . . . 44 G N . 53878 1 57 . 1 . 1 45 45 ASP H H 1 8.777 0.003 . . . . . . . 45 D HN . 53878 1 58 . 1 . 1 45 45 ASP N N 15 121.115 0.07 . . . . . . . 45 D N . 53878 1 59 . 1 . 1 46 46 GLY H H 1 10.251 0.003 . . . . . . . 46 G HN . 53878 1 60 . 1 . 1 46 46 GLY N N 15 112.446 0.07 . . . . . . . 46 G N . 53878 1 61 . 1 . 1 47 47 THR H H 1 7.704 0.003 . . . . . . . 47 T HN . 53878 1 62 . 1 . 1 47 47 THR N N 15 110.358 0.07 . . . . . . . 47 T N . 53878 1 63 . 1 . 1 48 48 ILE H H 1 8.298 0.003 . . . . . . . 48 I HN . 53878 1 64 . 1 . 1 48 48 ILE N N 15 110.997 0.07 . . . . . . . 48 I N . 53878 1 65 . 1 . 1 49 49 THR H H 1 8.319 0.003 . . . . . . . 49 T HN . 53878 1 66 . 1 . 1 49 49 THR N N 15 110.986 0.07 . . . . . . . 49 T N . 53878 1 67 . 1 . 1 50 50 THR H H 1 8.334 0.003 . . . . . . . 50 T HN . 53878 1 68 . 1 . 1 50 50 THR N N 15 112.871 0.07 . . . . . . . 50 T N . 53878 1 69 . 1 . 1 51 51 LYS H H 1 7.657 0.003 . . . . . . . 51 K HN . 53878 1 70 . 1 . 1 51 51 LYS N N 15 119.108 0.07 . . . . . . . 51 K N . 53878 1 71 . 1 . 1 52 52 GLU H H 1 7.523 0.003 . . . . . . . 52 E HN . 53878 1 72 . 1 . 1 52 52 GLU N N 15 117.558 0.07 . . . . . . . 52 E N . 53878 1 73 . 1 . 1 53 53 LEU H H 1 7.352 0.003 . . . . . . . 53 L HN . 53878 1 74 . 1 . 1 53 53 LEU N N 15 121.162 0.07 . . . . . . . 53 L N . 53878 1 75 . 1 . 1 54 54 GLY H H 1 8.843 0.003 . . . . . . . 54 G HN . 53878 1 76 . 1 . 1 54 54 GLY N N 15 105.668 0.07 . . . . . . . 54 G N . 53878 1 77 . 1 . 1 55 55 THR H H 1 7.535 0.003 . . . . . . . 55 T HN . 53878 1 78 . 1 . 1 55 55 THR N N 15 118.570 0.07 . . . . . . . 55 T N . 53878 1 79 . 1 . 1 56 56 VAL H H 1 7.968 0.003 . . . . . . . 56 V HN . 53878 1 80 . 1 . 1 56 56 VAL N N 15 122.931 0.07 . . . . . . . 56 V N . 53878 1 81 . 1 . 1 57 57 MET H H 1 8.466 0.003 . . . . . . . 57 M HN . 53878 1 82 . 1 . 1 57 57 MET N N 15 118.896 0.07 . . . . . . . 57 M N . 53878 1 83 . 1 . 1 58 58 ARG H H 1 8.524 0.003 . . . . . . . 58 R HN . 53878 1 84 . 1 . 1 58 58 ARG N N 15 119.629 0.07 . . . . . . . 58 R N . 53878 1 85 . 1 . 1 59 59 SER H H 1 8.124 0.003 . . . . . . . 59 S HN . 53878 1 86 . 1 . 1 59 59 SER N N 15 119.282 0.07 . . . . . . . 59 S N . 53878 1 87 . 1 . 1 60 60 LEU H H 1 7.350 0.003 . . . . . . . 60 L HN . 53878 1 88 . 1 . 1 60 60 LEU N N 15 121.434 0.07 . . . . . . . 60 L N . 53878 1 89 . 1 . 1 61 61 GLY H H 1 7.922 0.003 . . . . . . . 61 G HN . 53878 1 90 . 1 . 1 61 61 GLY N N 15 107.357 0.07 . . . . . . . 61 G N . 53878 1 91 . 1 . 1 62 62 GLN H H 1 7.787 0.003 . . . . . . . 62 Q HN . 53878 1 92 . 1 . 1 62 62 GLN N N 15 118.043 0.07 . . . . . . . 62 Q N . 53878 1 93 . 1 . 1 63 63 ASN H H 1 8.683 0.003 . . . . . . . 63 N HN . 53878 1 94 . 1 . 1 63 63 ASN N N 15 116.906 0.07 . . . . . . . 63 N N . 53878 1 95 . 1 . 1 65 65 THR H H 1 8.809 0.003 . . . . . . . 65 T HN . 53878 1 96 . 1 . 1 65 65 THR N N 15 113.514 0.07 . . . . . . . 65 T N . 53878 1 97 . 1 . 1 66 66 GLU H H 1 8.866 0.003 . . . . . . . 66 E HN . 53878 1 98 . 1 . 1 66 66 GLU N N 15 120.698 0.07 . . . . . . . 66 E N . 53878 1 99 . 1 . 1 67 67 ALA H H 1 8.331 0.003 . . . . . . . 67 A HN . 53878 1 100 . 1 . 1 67 67 ALA N N 15 121.265 0.07 . . . . . . . 67 A N . 53878 1 101 . 1 . 1 68 68 GLU H H 1 7.754 0.003 . . . . . . . 68 E HN . 53878 1 102 . 1 . 1 68 68 GLU N N 15 119.181 0.07 . . . . . . . 68 E N . 53878 1 103 . 1 . 1 69 69 LEU H H 1 8.347 0.003 . . . . . . . 69 L HN . 53878 1 104 . 1 . 1 69 69 LEU N N 15 120.302 0.07 . . . . . . . 69 L N . 53878 1 105 . 1 . 1 70 70 GLN H H 1 8.079 0.003 . . . . . . . 70 Q HN . 53878 1 106 . 1 . 1 70 70 GLN N N 15 117.784 0.07 . . . . . . . 70 Q N . 53878 1 107 . 1 . 1 71 71 ASP H H 1 7.849 0.003 . . . . . . . 71 D HN . 53878 1 108 . 1 . 1 71 71 ASP N N 15 119.179 0.07 . . . . . . . 71 D N . 53878 1 109 . 1 . 1 72 72 MET H H 1 7.976 0.003 . . . . . . . 72 M HN . 53878 1 110 . 1 . 1 72 72 MET N N 15 119.341 0.07 . . . . . . . 72 M N . 53878 1 111 . 1 . 1 73 73 ILE H H 1 8.361 0.003 . . . . . . . 73 I HN . 53878 1 112 . 1 . 1 73 73 ILE N N 15 119.296 0.07 . . . . . . . 73 I N . 53878 1 113 . 1 . 1 74 74 ASN H H 1 8.283 0.003 . . . . . . . 74 N HN . 53878 1 114 . 1 . 1 74 74 ASN N N 15 117.688 0.07 . . . . . . . 74 N N . 53878 1 115 . 1 . 1 75 75 GLU H H 1 7.597 0.003 . . . . . . . 75 E HN . 53878 1 116 . 1 . 1 75 75 GLU N N 15 117.624 0.07 . . . . . . . 75 E N . 53878 1 117 . 1 . 1 76 76 VAL H H 1 7.647 0.003 . . . . . . . 76 V HN . 53878 1 118 . 1 . 1 76 76 VAL N N 15 113.452 0.07 . . . . . . . 76 V N . 53878 1 119 . 1 . 1 77 77 ASP H H 1 8.485 0.003 . . . . . . . 77 D HN . 53878 1 120 . 1 . 1 77 77 ASP N N 15 122.196 0.07 . . . . . . . 77 D N . 53878 1 121 . 1 . 1 78 78 ALA H H 1 8.147 0.003 . . . . . . . 78 A HN . 53878 1 122 . 1 . 1 78 78 ALA N N 15 125.175 0.07 . . . . . . . 78 A N . 53878 1 123 . 1 . 1 79 79 ASP H H 1 8.434 0.003 . . . . . . . 79 D HN . 53878 1 124 . 1 . 1 79 79 ASP N N 15 115.067 0.07 . . . . . . . 79 D N . 53878 1 125 . 1 . 1 80 80 GLY H H 1 7.918 0.003 . . . . . . . 80 G HN . 53878 1 126 . 1 . 1 80 80 GLY N N 15 109.261 0.07 . . . . . . . 80 G N . 53878 1 127 . 1 . 1 81 81 ASN H H 1 9.239 0.003 . . . . . . . 81 N HN . 53878 1 128 . 1 . 1 81 81 ASN N N 15 120.037 0.07 . . . . . . . 81 N N . 53878 1 129 . 1 . 1 82 82 GLY H H 1 9.987 0.003 . . . . . . . 82 G HN . 53878 1 130 . 1 . 1 82 82 GLY N N 15 110.445 0.07 . . . . . . . 82 G N . 53878 1 131 . 1 . 1 83 83 THR H H 1 7.602 0.003 . . . . . . . 83 T HN . 53878 1 132 . 1 . 1 83 83 THR N N 15 111.051 0.07 . . . . . . . 83 T N . 53878 1 133 . 1 . 1 84 84 ILE H H 1 8.921 0.003 . . . . . . . 84 I HN . 53878 1 134 . 1 . 1 84 84 ILE N N 15 119.002 0.07 . . . . . . . 84 I N . 53878 1 135 . 1 . 1 85 85 ASP H H 1 8.600 0.003 . . . . . . . 85 D HN . 53878 1 136 . 1 . 1 85 85 ASP N N 15 124.852 0.07 . . . . . . . 85 D N . 53878 1 137 . 1 . 1 86 86 PHE H H 1 8.638 0.003 . . . . . . . 86 F HN . 53878 1 138 . 1 . 1 86 86 PHE N N 15 118.793 0.07 . . . . . . . 86 F N . 53878 1 139 . 1 . 1 88 88 GLU H H 1 8.093 0.003 . . . . . . . 88 E HN . 53878 1 140 . 1 . 1 88 88 GLU N N 15 117.956 0.07 . . . . . . . 88 E N . 53878 1 141 . 1 . 1 89 89 PHE H H 1 8.492 0.003 . . . . . . . 89 F HN . 53878 1 142 . 1 . 1 89 89 PHE N N 15 122.661 0.07 . . . . . . . 89 F N . 53878 1 143 . 1 . 1 90 90 LEU H H 1 8.475 0.003 . . . . . . . 90 L HN . 53878 1 144 . 1 . 1 90 90 LEU N N 15 118.810 0.07 . . . . . . . 90 L N . 53878 1 145 . 1 . 1 91 91 THR H H 1 7.688 0.003 . . . . . . . 91 T HN . 53878 1 146 . 1 . 1 91 91 THR N N 15 115.050 0.07 . . . . . . . 91 T N . 53878 1 147 . 1 . 1 92 92 MET H H 1 7.729 0.003 . . . . . . . 92 M HN . 53878 1 148 . 1 . 1 92 92 MET N N 15 121.341 0.07 . . . . . . . 92 M N . 53878 1 149 . 1 . 1 93 93 MET H H 1 7.977 0.003 . . . . . . . 93 M HN . 53878 1 150 . 1 . 1 93 93 MET N N 15 118.290 0.07 . . . . . . . 93 M N . 53878 1 151 . 1 . 1 94 94 ALA H H 1 8.317 0.003 . . . . . . . 94 A HN . 53878 1 152 . 1 . 1 94 94 ALA N N 15 121.327 0.07 . . . . . . . 94 A N . 53878 1 153 . 1 . 1 95 95 ARG H H 1 7.571 0.003 . . . . . . . 95 R HN . 53878 1 154 . 1 . 1 95 95 ARG N N 15 116.798 0.07 . . . . . . . 95 R N . 53878 1 155 . 1 . 1 96 96 LYS H H 1 7.706 0.003 . . . . . . . 96 K HN . 53878 1 156 . 1 . 1 96 96 LYS N N 15 118.449 0.07 . . . . . . . 96 K N . 53878 1 157 . 1 . 1 97 97 MET H H 1 7.976 0.003 . . . . . . . 97 M HN . 53878 1 158 . 1 . 1 97 97 MET N N 15 117.514 0.07 . . . . . . . 97 M N . 53878 1 159 . 1 . 1 98 98 LYS H H 1 7.742 0.003 . . . . . . . 98 K HN . 53878 1 160 . 1 . 1 98 98 LYS N N 15 120.354 0.07 . . . . . . . 98 K N . 53878 1 161 . 1 . 1 99 99 ASP H H 1 8.340 0.003 . . . . . . . 99 D HN . 53878 1 162 . 1 . 1 99 99 ASP N N 15 122.456 0.07 . . . . . . . 99 D N . 53878 1 163 . 1 . 1 100 100 THR H H 1 8.164 0.003 . . . . . . . 100 T HN . 53878 1 164 . 1 . 1 100 100 THR N N 15 115.213 0.07 . . . . . . . 100 T N . 53878 1 165 . 1 . 1 101 101 ASP H H 1 8.462 0.003 . . . . . . . 101 D HN . 53878 1 166 . 1 . 1 101 101 ASP N N 15 123.389 0.07 . . . . . . . 101 D N . 53878 1 167 . 1 . 1 102 102 SER H H 1 8.464 0.003 . . . . . . . 102 S HN . 53878 1 168 . 1 . 1 102 102 SER N N 15 117.384 0.07 . . . . . . . 102 S N . 53878 1 169 . 1 . 1 103 103 GLU H H 1 8.413 0.003 . . . . . . . 103 E HN . 53878 1 170 . 1 . 1 103 103 GLU N N 15 122.148 0.07 . . . . . . . 103 E N . 53878 1 171 . 1 . 1 104 104 GLU H H 1 8.184 0.003 . . . . . . . 104 E HN . 53878 1 172 . 1 . 1 104 104 GLU N N 15 118.761 0.07 . . . . . . . 104 E N . 53878 1 173 . 1 . 1 105 105 GLU H H 1 8.033 0.003 . . . . . . . 105 E HN . 53878 1 174 . 1 . 1 105 105 GLU N N 15 119.378 0.07 . . . . . . . 105 E N . 53878 1 175 . 1 . 1 106 106 ILE H H 1 7.937 0.003 . . . . . . . 106 I HN . 53878 1 176 . 1 . 1 106 106 ILE N N 15 120.367 0.07 . . . . . . . 106 I N . 53878 1 177 . 1 . 1 107 107 ARG H H 1 8.361 0.003 . . . . . . . 107 R HN . 53878 1 178 . 1 . 1 107 107 ARG N N 15 119.640 0.07 . . . . . . . 107 R N . 53878 1 179 . 1 . 1 108 108 GLU H H 1 8.410 0.003 . . . . . . . 108 E HN . 53878 1 180 . 1 . 1 108 108 GLU N N 15 117.191 0.07 . . . . . . . 108 E N . 53878 1 181 . 1 . 1 109 109 ALA H H 1 7.508 0.003 . . . . . . . 109 A HN . 53878 1 182 . 1 . 1 109 109 ALA N N 15 121.490 0.07 . . . . . . . 109 A N . 53878 1 183 . 1 . 1 110 110 PHE H H 1 7.498 0.003 . . . . . . . 110 F HN . 53878 1 184 . 1 . 1 110 110 PHE N N 15 114.259 0.07 . . . . . . . 110 F N . 53878 1 185 . 1 . 1 111 111 ARG H H 1 8.254 0.003 . . . . . . . 111 R HN . 53878 1 186 . 1 . 1 111 111 ARG N N 15 118.291 0.07 . . . . . . . 111 R N . 53878 1 187 . 1 . 1 112 112 VAL H H 1 7.181 0.003 . . . . . . . 112 V HN . 53878 1 188 . 1 . 1 112 112 VAL N N 15 116.899 0.07 . . . . . . . 112 V N . 53878 1 189 . 1 . 1 113 113 PHE H H 1 7.363 0.003 . . . . . . . 113 F HN . 53878 1 190 . 1 . 1 113 113 PHE N N 15 115.829 0.07 . . . . . . . 113 F N . 53878 1 191 . 1 . 1 114 114 ASP H H 1 7.845 0.003 . . . . . . . 114 D HN . 53878 1 192 . 1 . 1 114 114 ASP N N 15 121.730 0.07 . . . . . . . 114 D N . 53878 1 193 . 1 . 1 115 115 LYS H H 1 8.361 0.003 . . . . . . . 115 K HN . 53878 1 194 . 1 . 1 115 115 LYS N N 15 124.409 0.07 . . . . . . . 115 K N . 53878 1 195 . 1 . 1 116 116 ASP H H 1 8.658 0.003 . . . . . . . 116 D HN . 53878 1 196 . 1 . 1 116 116 ASP N N 15 116.050 0.07 . . . . . . . 116 D N . 53878 1 197 . 1 . 1 117 117 GLY H H 1 7.957 0.003 . . . . . . . 117 G HN . 53878 1 198 . 1 . 1 117 117 GLY N N 15 110.609 0.07 . . . . . . . 117 G N . 53878 1 199 . 1 . 1 118 118 ASN H H 1 8.960 0.003 . . . . . . . 118 N HN . 53878 1 200 . 1 . 1 118 118 ASN N N 15 119.146 0.07 . . . . . . . 118 N N . 53878 1 201 . 1 . 1 119 119 GLY H H 1 10.111 0.003 . . . . . . . 119 G HN . 53878 1 202 . 1 . 1 119 119 GLY N N 15 111.147 0.07 . . . . . . . 119 G N . 53878 1 203 . 1 . 1 120 120 TYR H H 1 7.893 0.003 . . . . . . . 120 Y HN . 53878 1 204 . 1 . 1 120 120 TYR N N 15 118.823 0.07 . . . . . . . 120 Y N . 53878 1 205 . 1 . 1 121 121 ILE H H 1 8.592 0.003 . . . . . . . 121 I HN . 53878 1 206 . 1 . 1 121 121 ILE N N 15 113.290 0.07 . . . . . . . 121 I N . 53878 1 207 . 1 . 1 122 122 SER H H 1 8.948 0.003 . . . . . . . 122 S HN . 53878 1 208 . 1 . 1 122 122 SER N N 15 117.420 0.07 . . . . . . . 122 S N . 53878 1 209 . 1 . 1 123 123 ALA H H 1 8.801 0.003 . . . . . . . 123 A HN . 53878 1 210 . 1 . 1 123 123 ALA N N 15 124.747 0.07 . . . . . . . 123 A N . 53878 1 211 . 1 . 1 124 124 ALA H H 1 8.266 0.003 . . . . . . . 124 A HN . 53878 1 212 . 1 . 1 124 124 ALA N N 15 119.368 0.07 . . . . . . . 124 A N . 53878 1 213 . 1 . 1 125 125 GLU H H 1 7.741 0.003 . . . . . . . 125 E HN . 53878 1 214 . 1 . 1 125 125 GLU N N 15 120.869 0.07 . . . . . . . 125 E N . 53878 1 215 . 1 . 1 126 126 LEU H H 1 8.236 0.003 . . . . . . . 126 L HN . 53878 1 216 . 1 . 1 126 126 LEU N N 15 120.940 0.07 . . . . . . . 126 L N . 53878 1 217 . 1 . 1 127 127 ARG H H 1 8.069 0.003 . . . . . . . 127 R HN . 53878 1 218 . 1 . 1 127 127 ARG N N 15 117.608 0.07 . . . . . . . 127 R N . 53878 1 219 . 1 . 1 128 128 HIS H H 1 7.749 0.003 . . . . . . . 128 H HN . 53878 1 220 . 1 . 1 128 128 HIS N N 15 119.464 0.07 . . . . . . . 128 H N . 53878 1 221 . 1 . 1 129 129 VAL H H 1 8.116 0.003 . . . . . . . 129 V HN . 53878 1 222 . 1 . 1 129 129 VAL N N 15 119.749 0.07 . . . . . . . 129 V N . 53878 1 223 . 1 . 1 130 130 MET H H 1 8.196 0.003 . . . . . . . 130 M HN . 53878 1 224 . 1 . 1 130 130 MET N N 15 115.499 0.07 . . . . . . . 130 M N . 53878 1 225 . 1 . 1 131 131 THR H H 1 7.955 0.003 . . . . . . . 131 T HN . 53878 1 226 . 1 . 1 131 131 THR N N 15 110.875 0.07 . . . . . . . 131 T N . 53878 1 227 . 1 . 1 132 132 ASN H H 1 7.646 0.003 . . . . . . . 132 N HN . 53878 1 228 . 1 . 1 132 132 ASN N N 15 120.210 0.07 . . . . . . . 132 N N . 53878 1 229 . 1 . 1 133 133 LEU H H 1 7.727 0.003 . . . . . . . 133 L HN . 53878 1 230 . 1 . 1 133 133 LEU N N 15 120.178 0.07 . . . . . . . 133 L N . 53878 1 231 . 1 . 1 134 134 GLY H H 1 8.198 0.003 . . . . . . . 134 G HN . 53878 1 232 . 1 . 1 134 134 GLY N N 15 108.226 0.07 . . . . . . . 134 G N . 53878 1 233 . 1 . 1 135 135 GLU H H 1 8.167 0.003 . . . . . . . 135 E HN . 53878 1 234 . 1 . 1 135 135 GLU N N 15 120.580 0.07 . . . . . . . 135 E N . 53878 1 235 . 1 . 1 136 136 LYS H H 1 8.267 0.003 . . . . . . . 136 K HN . 53878 1 236 . 1 . 1 136 136 LYS N N 15 120.512 0.07 . . . . . . . 136 K N . 53878 1 237 . 1 . 1 138 138 THR H H 1 8.986 0.003 . . . . . . . 138 T HN . 53878 1 238 . 1 . 1 138 138 THR N N 15 113.751 0.07 . . . . . . . 138 T N . 53878 1 239 . 1 . 1 139 139 ASP H H 1 8.811 0.003 . . . . . . . 139 D HN . 53878 1 240 . 1 . 1 139 139 ASP N N 15 121.163 0.07 . . . . . . . 139 D N . 53878 1 241 . 1 . 1 140 140 GLU H H 1 8.596 0.003 . . . . . . . 140 E HN . 53878 1 242 . 1 . 1 140 140 GLU N N 15 118.228 0.07 . . . . . . . 140 E N . 53878 1 243 . 1 . 1 141 141 GLU H H 1 7.803 0.003 . . . . . . . 141 E HN . 53878 1 244 . 1 . 1 141 141 GLU N N 15 120.736 0.07 . . . . . . . 141 E N . 53878 1 245 . 1 . 1 142 142 VAL H H 1 8.209 0.003 . . . . . . . 142 V HN . 53878 1 246 . 1 . 1 142 142 VAL N N 15 120.923 0.07 . . . . . . . 142 V N . 53878 1 247 . 1 . 1 143 143 ASP H H 1 8.383 0.003 . . . . . . . 143 D HN . 53878 1 248 . 1 . 1 143 143 ASP N N 15 119.620 0.07 . . . . . . . 143 D N . 53878 1 249 . 1 . 1 144 144 GLU H H 1 7.863 0.003 . . . . . . . 144 E HN . 53878 1 250 . 1 . 1 144 144 GLU N N 15 119.435 0.07 . . . . . . . 144 E N . 53878 1 251 . 1 . 1 145 145 MET H H 1 7.904 0.003 . . . . . . . 145 M HN . 53878 1 252 . 1 . 1 145 145 MET N N 15 118.869 0.07 . . . . . . . 145 M N . 53878 1 253 . 1 . 1 146 146 ILE H H 1 8.339 0.003 . . . . . . . 146 I HN . 53878 1 254 . 1 . 1 146 146 ILE N N 15 118.568 0.07 . . . . . . . 146 I N . 53878 1 255 . 1 . 1 147 147 ARG H H 1 7.954 0.003 . . . . . . . 147 R HN . 53878 1 256 . 1 . 1 147 147 ARG N N 15 119.943 0.07 . . . . . . . 147 R N . 53878 1 257 . 1 . 1 148 148 GLU H H 1 7.853 0.003 . . . . . . . 148 E HN . 53878 1 258 . 1 . 1 148 148 GLU N N 15 117.156 0.07 . . . . . . . 148 E N . 53878 1 259 . 1 . 1 149 149 ALA H H 1 7.632 0.003 . . . . . . . 149 A HN . 53878 1 260 . 1 . 1 149 149 ALA N N 15 121.674 0.07 . . . . . . . 149 A N . 53878 1 261 . 1 . 1 150 150 ASP H H 1 8.369 0.003 . . . . . . . 150 D HN . 53878 1 262 . 1 . 1 150 150 ASP N N 15 119.979 0.07 . . . . . . . 150 D N . 53878 1 263 . 1 . 1 151 151 ILE H H 1 7.833 0.003 . . . . . . . 151 I HN . 53878 1 264 . 1 . 1 151 151 ILE N N 15 121.482 0.07 . . . . . . . 151 I N . 53878 1 265 . 1 . 1 152 152 ASP H H 1 8.620 0.003 . . . . . . . 152 D HN . 53878 1 266 . 1 . 1 152 152 ASP N N 15 124.389 0.07 . . . . . . . 152 D N . 53878 1 267 . 1 . 1 153 153 GLY H H 1 8.363 0.003 . . . . . . . 153 G HN . 53878 1 268 . 1 . 1 153 153 GLY N N 15 108.279 0.07 . . . . . . . 153 G N . 53878 1 269 . 1 . 1 154 154 ASP H H 1 8.318 0.003 . . . . . . . 154 D HN . 53878 1 270 . 1 . 1 154 154 ASP N N 15 119.737 0.07 . . . . . . . 154 D N . 53878 1 271 . 1 . 1 155 155 GLY H H 1 8.608 0.003 . . . . . . . 155 G HN . 53878 1 272 . 1 . 1 155 155 GLY N N 15 109.945 0.07 . . . . . . . 155 G N . 53878 1 273 . 1 . 1 156 156 GLN H H 1 8.333 0.003 . . . . . . . 156 Q HN . 53878 1 274 . 1 . 1 156 156 GLN N N 15 119.766 0.07 . . . . . . . 156 Q N . 53878 1 275 . 1 . 1 157 157 VAL H H 1 9.458 0.003 . . . . . . . 157 V HN . 53878 1 276 . 1 . 1 157 157 VAL N N 15 119.508 0.07 . . . . . . . 157 V N . 53878 1 277 . 1 . 1 158 158 ASN H H 1 8.808 0.003 . . . . . . . 158 N HN . 53878 1 278 . 1 . 1 158 158 ASN N N 15 125.443 0.07 . . . . . . . 158 N N . 53878 1 279 . 1 . 1 159 159 TYR H H 1 7.524 0.003 . . . . . . . 159 Y HN . 53878 1 280 . 1 . 1 159 159 TYR N N 15 122.281 0.07 . . . . . . . 159 Y N . 53878 1 281 . 1 . 1 160 160 GLU H H 1 8.160 0.003 . . . . . . . 160 E HN . 53878 1 282 . 1 . 1 160 160 GLU N N 15 126.245 0.07 . . . . . . . 160 E N . 53878 1 283 . 1 . 1 161 161 GLU H H 1 7.814 0.003 . . . . . . . 161 E HN . 53878 1 284 . 1 . 1 161 161 GLU N N 15 117.471 0.07 . . . . . . . 161 E N . 53878 1 285 . 1 . 1 162 162 PHE H H 1 7.566 0.003 . . . . . . . 162 F HN . 53878 1 286 . 1 . 1 162 162 PHE N N 15 119.155 0.07 . . . . . . . 162 F N . 53878 1 287 . 1 . 1 163 163 VAL H H 1 8.170 0.003 . . . . . . . 163 V HN . 53878 1 288 . 1 . 1 163 163 VAL N N 15 120.316 0.07 . . . . . . . 163 V N . 53878 1 289 . 1 . 1 164 164 GLN H H 1 7.880 0.003 . . . . . . . 164 Q HN . 53878 1 290 . 1 . 1 164 164 GLN N N 15 117.442 0.07 . . . . . . . 164 Q N . 53878 1 291 . 1 . 1 165 165 MET H H 1 7.780 0.003 . . . . . . . 165 M HN . 53878 1 292 . 1 . 1 165 165 MET N N 15 118.300 0.07 . . . . . . . 165 M N . 53878 1 293 . 1 . 1 166 166 MET H H 1 7.979 0.003 . . . . . . . 166 M HN . 53878 1 294 . 1 . 1 166 166 MET N N 15 116.235 0.07 . . . . . . . 166 M N . 53878 1 295 . 1 . 1 167 167 THR H H 1 7.709 0.003 . . . . . . . 167 T HN . 53878 1 296 . 1 . 1 167 167 THR N N 15 110.510 0.07 . . . . . . . 167 T N . 53878 1 297 . 1 . 1 168 168 ALA H H 1 7.628 0.003 . . . . . . . 168 A HN . 53878 1 298 . 1 . 1 168 168 ALA N N 15 125.803 0.07 . . . . . . . 168 A N . 53878 1 299 . 1 . 1 169 169 LYS H H 1 7.724 0.003 . . . . . . . 169 K HN . 53878 1 300 . 1 . 1 169 169 LYS N N 15 125.742 0.07 . . . . . . . 169 K N . 53878 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 53878 _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 110.578 8.411 7088869 L14N-HN 121.402 8.066 17737844 V15N-HN 121.708 8.059 10145570 R17N-HN 121.949 8.504 14263932 G18N-HN 110.247 8.531 6930842 A22N-HN 123.292 8.411 10717866 D23N-HN 117.576 8.077 18636504 Q24N-HN 117.677 7.959 11683172 L25N-HN 121.004 7.844 7471901 T26N-HN 112.886 8.784 7203845 E27N-HN 120.507 9.031 10653642 E28N-HN 119.423 8.749 12962756 Q29N-HN 120.747 7.743 12162289 I30N-HN 118.534 8.252 7977911 A31N-HN 120.660 7.962 11150750 E32N-HN 120.381 7.799 12008207 F33N-HN 120.403 8.788 7448311 K34N-HN 121.683 9.274 6076200 E35N-HN 120.743 8.098 10863376 A36N-HN 120.955 7.625 11090103 F37N-HN 117.995 8.528 6782332 S38N-HN 111.229 8.477 7801849 L39N-HN 121.405 7.369 12009073 F40N-HN 114.851 7.398 6810479 D41N-HN 122.826 7.315 7644951 K42N-HN 123.803 8.030 13760109 D43N-HN 116.910 8.671 16517030 G44N-HN 110.801 7.992 11606267 D45N-HN 121.115 8.777 9635215 G46N-HN 112.446 10.251 5323591 T47N-HN 110.358 7.704 10179662 I48N-HN 110.997 8.298 6968682 T49N-HN 110.986 8.319 9792167 T50N-HN 112.871 8.334 9472354 K51N-HN 119.108 7.657 12651214 E52N-HN 117.558 7.523 8374863 L53N-HN 121.162 7.352 9233291 G54N-HN 105.668 8.843 8724251 T55N-HN 118.570 7.535 13506373 V56N-HN 122.931 7.968 9597184 M57N-HN 118.896 8.466 10059411 R58N-HN 119.629 8.524 8577011 S59N-HN 119.282 8.124 11803315 L60N-HN 121.434 7.350 10037631 G61N-HN 107.357 7.922 8149012 Q62N-HN 118.043 7.787 9175045 N63N-HN 116.906 8.683 14761130 T65N-HN 113.514 8.809 8217916 E66N-HN 120.698 8.866 10902606 A67N-HN 121.265 8.331 18717336 E68N-HN 119.181 7.754 11134315 L69N-HN 120.302 8.347 10815541 Q70N-HN 117.784 8.079 15873700 D71N-HN 119.179 7.849 12642552 M72N-HN 119.341 7.976 9717270 I73N-HN 119.296 8.361 7775766 N74N-HN 117.688 8.283 11142912 E75N-HN 117.624 7.597 10723162 V76N-HN 113.452 7.647 9641620 D77N-HN 122.196 8.485 10368845 A78N-HN 125.175 8.147 14517373 D79N-HN 115.067 8.434 13953149 G80N-HN 109.261 7.918 12273241 N81N-HN 120.037 9.239 6752717 G82N-HN 110.445 9.987 3732487 T83N-HN 111.051 7.602 12044399 I84N-HN 119.002 8.921 6406419 D85N-HN 124.852 8.600 5870111 F86N-HN 118.793 8.638 5845021 E88N-HN 117.956 8.093 9545870 F89N-HN 122.661 8.492 7627372 L90N-HN 118.810 8.475 9189093 T91N-HN 115.050 7.688 8939205 M92N-HN 121.341 7.729 7521578 M93N-HN 118.290 7.977 7262611 A94N-HN 121.327 8.317 10765552 R95N-HN 116.798 7.571 7964188 K96N-HN 118.449 7.706 8705543 M97N-HN 117.514 7.976 7807054 K98N-HN 120.354 7.742 9982119 D99N-HN 122.456 8.340 9187148 T100N-HN 115.213 8.164 12139996 D101N-HN 123.389 8.462 12014706 S102N-HN 117.384 8.464 7215372 E103N-HN 122.148 8.413 9169313 E104N-HN 118.761 8.184 5747703 E105N-HN 119.378 8.033 4959415 I106N-HN 120.367 7.937 4683085 R107N-HN 119.640 8.361 6686562 E108N-HN 117.191 8.410 4659683 A109N-HN 121.490 7.508 1136906 F110N-HN 114.259 7.498 1217709 R111N-HN 118.291 8.254 5074885 V112N-HN 116.899 7.181 1213845 F113N-HN 115.829 7.363 956391 D114N-HN 121.730 7.845 3258908 K115N-HN 124.409 8.361 7690709 D116N-HN 116.050 8.658 3166200 G117N-HN 110.609 7.957 5991946 N118N-HN 119.146 8.960 1867040 G119N-HN 111.147 10.111 30968 Y120N-HN 118.823 7.893 5683864 I121N-HN 113.290 8.592 1441089 S122N-HN 117.420 8.948 1026905 A123N-HN 124.747 8.801 4861921 A124N-HN 119.368 8.266 10350606 E125N-HN 120.869 7.741 7004403 L126N-HN 120.940 8.236 7102244 R127N-HN 117.608 8.069 14798723 H128N-HN 119.464 7.749 4760623 V129N-HN 119.749 8.116 6396895 M130N-HN 115.499 8.196 6833983 T131N-HN 110.875 7.955 5078180 N132N-HN 120.210 7.646 1453211 L133N-HN 120.178 7.727 5600225 G134N-HN 108.226 8.198 7208589 E135N-HN 120.580 8.167 11170780 K136N-HN 120.512 8.267 9688958 T138N-HN 113.751 8.986 1215266 D139N-HN 121.163 8.811 4701832 E140N-HN 118.228 8.596 7477752 E141N-HN 120.736 7.803 4249057 V142N-HN 120.923 8.209 11097508 D143N-HN 119.620 8.383 7806720 E144N-HN 119.435 7.863 4805707 M145N-HN 118.869 7.904 6111230 I146N-HN 118.568 8.339 4093542 R147N-HN 119.943 7.954 3610895 E148N-HN 117.156 7.853 1697033 A149N-HN 121.674 7.632 2334384 D150N-HN 119.979 8.369 6652447 I151N-HN 121.482 7.833 8024991 D152N-HN 124.389 8.620 4449870 G153N-HN 108.279 8.363 5630847 D154N-HN 119.737 8.318 14127508 G155N-HN 109.945 8.608 947225 Q156N-HN 119.766 8.333 11364402 V157N-HN 119.508 9.458 183791 N158N-HN 125.443 8.808 3045654 Y159N-HN 122.281 7.524 508517 E160N-HN 126.245 8.160 2122210 E161N-HN 117.471 7.814 3085690 F162N-HN 119.155 7.566 1227947 V163N-HN 120.316 8.170 5061489 Q164N-HN 117.442 7.880 3656325 M165N-HN 118.300 7.780 3901503 M166N-HN 116.235 7.979 3700642 T167N-HN 110.510 7.709 5165190 A168N-HN 125.803 7.628 3352627 K169N-HN 125.742 7.724 13306059 ; 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 . . . . . . 53878 1 2 . . H 1 HN . 'not observed' 15.62 ppm . . . . . . 53878 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 . . 53878 1 stop_ save_