data_6778 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6778 _Entry.Title ; NMR and molecular dynamics studies of the interaction of melatonin with calodulin ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2005-08-16 _Entry.Accession_date 2005-08-16 _Entry.Last_release_date 2005-08-16 _Entry.Original_release_date 2005-08-16 _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 . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Adrian Turjanski . G. . . 6778 2 Dario Estrin . A. . . 6778 3 Ruth Rosenstein . E. . . 6778 4 John McCormick . E. . . 6778 5 Stephen Martin . R. . . 6778 6 Annalisa Pastore . . . . 6778 7 Rodolfo Biekofsky . R. . . 6778 8 Vincenzo Martorana . . . . 6778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 14 6778 '1H chemical shifts' 14 6778 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 . . 2013-02-15 . original BMRB . 6778 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6778 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 15498938 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR and molecular dynamics studies of the interaction of melatonin with calmodulin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 2925 _Citation.Page_last 2935 _Citation.Year 2004 _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 Adrian Turjanski . G. . . 6778 1 2 Dario Estrin . A. . . 6778 1 3 Ruth Rosenstein . E. . . 6778 1 4 John McCormick . E. . . 6778 1 5 Stephen Martin . R. . . 6778 1 6 Annalisa Pastore . . . . 6778 1 7 Rodolfo Biekofsky . R. . . 6778 1 8 Vincenzo Martorana . . . . 6778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6778 _Assembly.ID 1 _Assembly.Name CaM-melatonin _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic yes _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'calmodulin unit A' 1 $CaM . . yes native no yes . . . 6778 1 2 'calmodulin unit B' 1 $CaM . . yes native no yes . . . 6778 1 3 melatonin 2 $entity_ML1 . . . . . . . . . 6778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CaM _Entity.Sf_category entity _Entity.Sf_framecode CaM _Entity.Entry_ID 6778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CaM _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGFI SAAELRHVMTNLGEKLTDEE VDEMIREANIDGDGQVNYEE FVTMMTSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 6778 1 2 . ASP . 6778 1 3 . GLN . 6778 1 4 . LEU . 6778 1 5 . THR . 6778 1 6 . GLU . 6778 1 7 . GLU . 6778 1 8 . GLN . 6778 1 9 . ILE . 6778 1 10 . ALA . 6778 1 11 . GLU . 6778 1 12 . PHE . 6778 1 13 . LYS . 6778 1 14 . GLU . 6778 1 15 . ALA . 6778 1 16 . PHE . 6778 1 17 . SER . 6778 1 18 . LEU . 6778 1 19 . PHE . 6778 1 20 . ASP . 6778 1 21 . LYS . 6778 1 22 . ASP . 6778 1 23 . GLY . 6778 1 24 . ASP . 6778 1 25 . GLY . 6778 1 26 . THR . 6778 1 27 . ILE . 6778 1 28 . THR . 6778 1 29 . THR . 6778 1 30 . LYS . 6778 1 31 . GLU . 6778 1 32 . LEU . 6778 1 33 . GLY . 6778 1 34 . THR . 6778 1 35 . VAL . 6778 1 36 . MET . 6778 1 37 . ARG . 6778 1 38 . SER . 6778 1 39 . LEU . 6778 1 40 . GLY . 6778 1 41 . GLN . 6778 1 42 . ASN . 6778 1 43 . PRO . 6778 1 44 . THR . 6778 1 45 . GLU . 6778 1 46 . ALA . 6778 1 47 . GLU . 6778 1 48 . LEU . 6778 1 49 . GLN . 6778 1 50 . ASP . 6778 1 51 . MET . 6778 1 52 . ILE . 6778 1 53 . ASN . 6778 1 54 . GLU . 6778 1 55 . VAL . 6778 1 56 . ASP . 6778 1 57 . ALA . 6778 1 58 . ASP . 6778 1 59 . GLY . 6778 1 60 . ASN . 6778 1 61 . GLY . 6778 1 62 . THR . 6778 1 63 . ILE . 6778 1 64 . ASP . 6778 1 65 . PHE . 6778 1 66 . PRO . 6778 1 67 . GLU . 6778 1 68 . PHE . 6778 1 69 . LEU . 6778 1 70 . THR . 6778 1 71 . MET . 6778 1 72 . MET . 6778 1 73 . ALA . 6778 1 74 . ARG . 6778 1 75 . LYS . 6778 1 76 . MET . 6778 1 77 . LYS . 6778 1 78 . ASP . 6778 1 79 . THR . 6778 1 80 . ASP . 6778 1 81 . SER . 6778 1 82 . GLU . 6778 1 83 . GLU . 6778 1 84 . GLU . 6778 1 85 . ILE . 6778 1 86 . ARG . 6778 1 87 . GLU . 6778 1 88 . ALA . 6778 1 89 . PHE . 6778 1 90 . ARG . 6778 1 91 . VAL . 6778 1 92 . PHE . 6778 1 93 . ASP . 6778 1 94 . LYS . 6778 1 95 . ASP . 6778 1 96 . GLY . 6778 1 97 . ASN . 6778 1 98 . GLY . 6778 1 99 . PHE . 6778 1 100 . ILE . 6778 1 101 . SER . 6778 1 102 . ALA . 6778 1 103 . ALA . 6778 1 104 . GLU . 6778 1 105 . LEU . 6778 1 106 . ARG . 6778 1 107 . HIS . 6778 1 108 . VAL . 6778 1 109 . MET . 6778 1 110 . THR . 6778 1 111 . ASN . 6778 1 112 . LEU . 6778 1 113 . GLY . 6778 1 114 . GLU . 6778 1 115 . LYS . 6778 1 116 . LEU . 6778 1 117 . THR . 6778 1 118 . ASP . 6778 1 119 . GLU . 6778 1 120 . GLU . 6778 1 121 . VAL . 6778 1 122 . ASP . 6778 1 123 . GLU . 6778 1 124 . MET . 6778 1 125 . ILE . 6778 1 126 . ARG . 6778 1 127 . GLU . 6778 1 128 . ALA . 6778 1 129 . ASN . 6778 1 130 . ILE . 6778 1 131 . ASP . 6778 1 132 . GLY . 6778 1 133 . ASP . 6778 1 134 . GLY . 6778 1 135 . GLN . 6778 1 136 . VAL . 6778 1 137 . ASN . 6778 1 138 . TYR . 6778 1 139 . GLU . 6778 1 140 . GLU . 6778 1 141 . PHE . 6778 1 142 . VAL . 6778 1 143 . THR . 6778 1 144 . MET . 6778 1 145 . MET . 6778 1 146 . THR . 6778 1 147 . SER . 6778 1 148 . LYS . 6778 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 6778 1 . ASP 2 2 6778 1 . GLN 3 3 6778 1 . LEU 4 4 6778 1 . THR 5 5 6778 1 . GLU 6 6 6778 1 . GLU 7 7 6778 1 . GLN 8 8 6778 1 . ILE 9 9 6778 1 . ALA 10 10 6778 1 . GLU 11 11 6778 1 . PHE 12 12 6778 1 . LYS 13 13 6778 1 . GLU 14 14 6778 1 . ALA 15 15 6778 1 . PHE 16 16 6778 1 . SER 17 17 6778 1 . LEU 18 18 6778 1 . PHE 19 19 6778 1 . ASP 20 20 6778 1 . LYS 21 21 6778 1 . ASP 22 22 6778 1 . GLY 23 23 6778 1 . ASP 24 24 6778 1 . GLY 25 25 6778 1 . THR 26 26 6778 1 . ILE 27 27 6778 1 . THR 28 28 6778 1 . THR 29 29 6778 1 . LYS 30 30 6778 1 . GLU 31 31 6778 1 . LEU 32 32 6778 1 . GLY 33 33 6778 1 . THR 34 34 6778 1 . VAL 35 35 6778 1 . MET 36 36 6778 1 . ARG 37 37 6778 1 . SER 38 38 6778 1 . LEU 39 39 6778 1 . GLY 40 40 6778 1 . GLN 41 41 6778 1 . ASN 42 42 6778 1 . PRO 43 43 6778 1 . THR 44 44 6778 1 . GLU 45 45 6778 1 . ALA 46 46 6778 1 . GLU 47 47 6778 1 . LEU 48 48 6778 1 . GLN 49 49 6778 1 . ASP 50 50 6778 1 . MET 51 51 6778 1 . ILE 52 52 6778 1 . ASN 53 53 6778 1 . GLU 54 54 6778 1 . VAL 55 55 6778 1 . ASP 56 56 6778 1 . ALA 57 57 6778 1 . ASP 58 58 6778 1 . GLY 59 59 6778 1 . ASN 60 60 6778 1 . GLY 61 61 6778 1 . THR 62 62 6778 1 . ILE 63 63 6778 1 . ASP 64 64 6778 1 . PHE 65 65 6778 1 . PRO 66 66 6778 1 . GLU 67 67 6778 1 . PHE 68 68 6778 1 . LEU 69 69 6778 1 . THR 70 70 6778 1 . MET 71 71 6778 1 . MET 72 72 6778 1 . ALA 73 73 6778 1 . ARG 74 74 6778 1 . LYS 75 75 6778 1 . MET 76 76 6778 1 . LYS 77 77 6778 1 . ASP 78 78 6778 1 . THR 79 79 6778 1 . ASP 80 80 6778 1 . SER 81 81 6778 1 . GLU 82 82 6778 1 . GLU 83 83 6778 1 . GLU 84 84 6778 1 . ILE 85 85 6778 1 . ARG 86 86 6778 1 . GLU 87 87 6778 1 . ALA 88 88 6778 1 . PHE 89 89 6778 1 . ARG 90 90 6778 1 . VAL 91 91 6778 1 . PHE 92 92 6778 1 . ASP 93 93 6778 1 . LYS 94 94 6778 1 . ASP 95 95 6778 1 . GLY 96 96 6778 1 . ASN 97 97 6778 1 . GLY 98 98 6778 1 . PHE 99 99 6778 1 . ILE 100 100 6778 1 . SER 101 101 6778 1 . ALA 102 102 6778 1 . ALA 103 103 6778 1 . GLU 104 104 6778 1 . LEU 105 105 6778 1 . ARG 106 106 6778 1 . HIS 107 107 6778 1 . VAL 108 108 6778 1 . MET 109 109 6778 1 . THR 110 110 6778 1 . ASN 111 111 6778 1 . LEU 112 112 6778 1 . GLY 113 113 6778 1 . GLU 114 114 6778 1 . LYS 115 115 6778 1 . LEU 116 116 6778 1 . THR 117 117 6778 1 . ASP 118 118 6778 1 . GLU 119 119 6778 1 . GLU 120 120 6778 1 . VAL 121 121 6778 1 . ASP 122 122 6778 1 . GLU 123 123 6778 1 . MET 124 124 6778 1 . ILE 125 125 6778 1 . ARG 126 126 6778 1 . GLU 127 127 6778 1 . ALA 128 128 6778 1 . ASN 129 129 6778 1 . ILE 130 130 6778 1 . ASP 131 131 6778 1 . GLY 132 132 6778 1 . ASP 133 133 6778 1 . GLY 134 134 6778 1 . GLN 135 135 6778 1 . VAL 136 136 6778 1 . ASN 137 137 6778 1 . TYR 138 138 6778 1 . GLU 139 139 6778 1 . GLU 140 140 6778 1 . PHE 141 141 6778 1 . VAL 142 142 6778 1 . THR 143 143 6778 1 . MET 144 144 6778 1 . MET 145 145 6778 1 . THR 146 146 6778 1 . SER 147 147 6778 1 . LYS 148 148 6778 1 stop_ save_ save_entity_ML1 _Entity.Sf_category entity _Entity.Sf_framecode entity_ML1 _Entity.Entry_ID 6778 _Entity.ID 2 _Entity.BMRB_code ML1 _Entity.Name entity_ML1 _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 ML1 _Entity.Nonpolymer_comp_label $chem_comp_ML1 _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 232.278 _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 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide BMRB 6778 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide BMRB 6778 2 ML1 'Three letter code' 6778 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 ML1 $chem_comp_ML1 6778 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6778 _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 $CaM . 7227 . no . 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 6778 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6778 _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 $CaM . 'recombinant technology' . 'E. Coli' . 562 Escherichia coli . . . . . . . . . . 6778 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ML1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ML1 _Chem_comp.Entry_ID 6778 _Chem_comp.ID ML1 _Chem_comp.Provenance PDB _Chem_comp.Name N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ML1 _Chem_comp.PDB_code ML1 _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 ML1 _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) _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 Melatonin _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C13 H16 N2 O2' _Chem_comp.Formula_weight 232.278 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2QWX _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 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC SMILES 'OpenEye OEToolkits' 1.7.6 6778 ML1 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 6778 ML1 COc1ccc2[nH]cc(CCNC(C)=O)c2c1 SMILES CACTVS 3.370 6778 ML1 COc1ccc2[nH]cc(CCNC(C)=O)c2c1 SMILES_CANONICAL CACTVS 3.370 6778 ML1 DRLFMBDRBRZALE-UHFFFAOYSA-N InChIKey InChI 1.03 6778 ML1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) InChI InChI 1.03 6778 ML1 O=C(NCCc2c1cc(OC)ccc1nc2)C SMILES ACDLabs 10.04 6778 ML1 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 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 'SYSTEMATIC NAME' ACDLabs 10.04 6778 ML1 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 6778 ML1 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 24.671 . 18.706 . 14.980 . 2.290 0.285 -0.045 1 . 6778 ML1 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 22.467 . 16.809 . 13.858 . -0.089 2.685 0.110 2 . 6778 ML1 C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 26.946 . 12.195 . 15.042 . -4.387 -2.766 -0.062 3 . 6778 ML1 C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 26.165 . 20.438 . 15.789 . 4.451 -0.813 -0.293 4 . 6778 ML1 C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 25.735 . 21.843 . 15.644 . 5.741 -1.339 0.282 5 . 6778 ML1 C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 24.458 . 17.294 . 15.437 . 1.446 0.898 1.074 6 . 6778 ML1 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 23.888 . 15.127 . 14.132 . -1.069 0.656 0.261 7 . 6778 ML1 C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 24.939 . 14.218 . 14.476 . -1.429 -0.679 0.458 8 . 6778 ML1 C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 22.825 . 13.408 . 12.682 . -3.279 1.124 -0.596 9 . 6778 ML1 C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 22.852 . 14.707 . 13.242 . -2.001 1.565 -0.271 10 . 6778 ML1 C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 23.616 . 16.469 . 14.507 . 0.156 1.424 0.500 11 . 6778 ML1 C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 24.922 . 12.922 . 13.925 . -2.700 -1.099 0.120 12 . 6778 ML1 C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 23.866 . 12.532 . 13.037 . -3.618 -0.199 -0.416 13 . 6778 ML1 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 25.209 . 19.546 . 16.032 . 3.544 -0.226 0.513 14 . 6778 ML1 N2 N2 N2 N2 . N . . N 0 . . . 1 Y N . . . . 22.004 . 15.762 . 13.101 . -1.372 2.789 -0.353 15 . 6778 ML1 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 25.870 . 11.919 . 14.162 . -3.057 -2.398 0.310 16 . 6778 ML1 O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 27.353 . 20.106 . 15.669 . 4.229 -0.918 -1.480 17 . 6778 ML1 H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 25.375 . 18.703 . 14.135 . 1.739 -0.533 -0.510 18 . 6778 ML1 H12A H12A H12A H12A . H . . N 0 . . . 0 N N . . . . 23.707 . 19.122 . 14.653 . 2.509 1.047 -0.793 19 . 6778 ML1 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 21.985 . 17.773 . 13.930 . 0.620 3.498 0.159 20 . 6778 ML1 H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 27.594 . 11.310 . 15.118 . -4.540 -3.826 0.141 21 . 6778 ML1 H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 27.528 . 13.044 . 14.654 . -5.101 -2.178 0.515 22 . 6778 ML1 H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 26.550 . 12.446 . 16.037 . -4.533 -2.575 -1.125 23 . 6778 ML1 H51 H51 H51 H51 . H . . N 0 . . . 1 N N . . . . 26.609 . 22.474 . 15.427 . 5.608 -2.378 0.584 24 . 6778 ML1 H52 H52 H52 H52 . H . . N 0 . . . 1 N N . . . . 25.012 . 21.922 . 14.818 . 6.526 -1.278 -0.472 25 . 6778 ML1 H53 H53 H53 H53 . H . . N 0 . . . 1 N N . . . . 25.262 . 22.180 . 16.578 . 6.023 -0.742 1.149 26 . 6778 ML1 H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 25.441 . 16.810 . 15.534 . 1.227 0.136 1.822 27 . 6778 ML1 H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 23.964 . 17.320 . 16.419 . 1.997 1.716 1.539 28 . 6778 ML1 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 25.730 . 14.520 . 15.146 . -0.719 -1.378 0.873 29 . 6778 ML1 H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 22.037 . 13.102 . 12.010 . -3.999 1.813 -1.012 30 . 6778 ML1 H111 H111 H111 H111 . H . . N 0 . . . 0 N N . . . . 23.870 . 11.533 . 12.627 . -4.612 -0.536 -0.670 31 . 6778 ML1 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 24.853 . 19.453 . 16.962 . 3.722 -0.142 1.463 32 . 6778 ML1 H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 21.178 . 15.773 . 12.538 . -1.780 3.604 -0.686 33 . 6778 ML1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C6 N N 1 . 6778 ML1 2 . SING C1 N1 N N 2 . 6778 ML1 3 . SING C1 H11 N N 3 . 6778 ML1 4 . SING C1 H12A N N 4 . 6778 ML1 5 . DOUB C2 C7 Y N 5 . 6778 ML1 6 . SING C2 H2 N N 6 . 6778 ML1 7 . SING C3 H31 N N 7 . 6778 ML1 8 . SING C3 H32 N N 8 . 6778 ML1 9 . SING C3 H33 N N 9 . 6778 ML1 10 . SING C4 N1 N N 10 . 6778 ML1 11 . SING C5 C4 N N 11 . 6778 ML1 12 . SING C5 H51 N N 12 . 6778 ML1 13 . SING C5 H52 N N 13 . 6778 ML1 14 . SING C5 H53 N N 14 . 6778 ML1 15 . SING C6 H61 N N 15 . 6778 ML1 16 . SING C6 H62 N N 16 . 6778 ML1 17 . SING C8 C9 Y N 17 . 6778 ML1 18 . SING C8 C7 Y N 18 . 6778 ML1 19 . SING C9 H9 N N 19 . 6778 ML1 20 . DOUB C12 C11 Y N 20 . 6778 ML1 21 . SING C12 C13 Y N 21 . 6778 ML1 22 . SING C12 H12 N N 22 . 6778 ML1 23 . DOUB C13 C8 Y N 23 . 6778 ML1 24 . SING C7 C6 N N 24 . 6778 ML1 25 . SING C10 O1 N N 25 . 6778 ML1 26 . DOUB C10 C9 Y N 26 . 6778 ML1 27 . SING C11 C10 Y N 27 . 6778 ML1 28 . SING C11 H111 N N 28 . 6778 ML1 29 . SING N1 HN1 N N 29 . 6778 ML1 30 . SING N2 C13 Y N 30 . 6778 ML1 31 . SING N2 C2 Y N 31 . 6778 ML1 32 . SING O1 C3 N N 32 . 6778 ML1 33 . DOUB O2 C4 N N 33 . 6778 ML1 34 . SING N2 H16 N N 34 . 6778 ML1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6778 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 [15N] 1 $assembly 1 $CaM . . 1.08 . . mM . . . . 6778 1 2 KCl . . . . . . . 0.1 . . M . . . . 6778 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6778 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 6.8 0 pH 6778 1 temperature 308 0 K 6778 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6778 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'specta processing' . 6778 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6778 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'specta analysis' . 6778 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Unity Plus 600' _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6778 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Unity Plus 500' _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 6778 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 600MHz_spectrometer Varian 'Unity Plus 600' . 600 . . . 6778 1 2 500MHz_spectrometer Varian 'Unity Plus 600' . 500 . . . 6778 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6778 _Experiment_list.ID 1 _Experiment_list.Details 'experiment information not available' 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 unknown no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . . 6778 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6778 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . 6778 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 6778 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_chemshifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemshifts _Assigned_chem_shift_list.Entry_ID 6778 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 unknown 1 $sample_1 isotropic 6778 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 17 17 SER N N 15 113.07 0.02 . . . . . . . 17 SER N . 6778 1 2 . 1 . 1 20 20 ASP N N 15 117.38 0.02 . . . . . . . 20 ASP N . 6778 1 3 . 1 . 1 27 27 ILE H H 1 9.87 0.01 . . . . . . . 27 ILE H . 6778 1 4 . 1 . 1 27 27 ILE N N 15 127.28 0.02 . . . . . . . 27 ILE N . 6778 1 5 . 1 . 1 36 36 MET H H 1 8.37 0.01 . . . . . . . 36 MET H . 6778 1 6 . 1 . 1 53 53 ASN H H 1 8.64 0.01 . . . . . . . 53 ASN H . 6778 1 7 . 1 . 1 55 55 VAL N N 15 110.56 0.02 . . . . . . . 55 VAL N . 6778 1 8 . 1 . 1 57 57 ALA H H 1 8.31 0.01 . . . . . . . 57 ALA H . 6778 1 9 . 1 . 1 69 69 LEU H H 1 8.60 0.01 . . . . . . . 69 LEU H . 6778 1 10 . 1 . 1 69 69 LEU N N 15 119.38 0.02 . . . . . . . 69 LEU N . 6778 1 11 . 1 . 1 71 71 MET H H 1 7.44 0.01 . . . . . . . 71 MET H . 6778 1 12 . 1 . 1 72 72 MET N N 15 117.74 0.02 . . . . . . . 72 MET N . 6778 1 13 . 1 . 1 74 74 ARG H H 1 7.14 0.01 . . . . . . . 74 ARG H . 6778 1 14 . 1 . 1 74 74 ARG N N 15 115.48 0.02 . . . . . . . 74 ARG N . 6778 1 15 . 1 . 1 88 88 ALA H H 1 7.43 0.01 . . . . . . . 88 ALA H . 6778 1 16 . 1 . 1 88 88 ALA N N 15 120.28 0.02 . . . . . . . 88 ALA N . 6778 1 17 . 1 . 1 90 90 ARG H H 1 7.78 0.01 . . . . . . . 90 ARG H . 6778 1 18 . 1 . 1 92 92 PHE H H 1 7.50 0.01 . . . . . . . 92 PHE H . 6778 1 19 . 1 . 1 121 121 VAL H H 1 7.98 0.01 . . . . . . . 121 VAL H . 6778 1 20 . 1 . 1 124 124 MET N N 15 120.15 0.02 . . . . . . . 124 MET N . 6778 1 21 . 1 . 1 125 125 ILE H H 1 8.21 0.01 . . . . . . . 125 ILE H . 6778 1 22 . 1 . 1 127 127 GLU N N 15 116.92 0.02 . . . . . . . 127 GLU N . 6778 1 23 . 1 . 1 129 129 ASN H H 1 8.01 0.01 . . . . . . . 129 ASN H . 6778 1 24 . 1 . 1 140 140 GLU N N 15 120.59 0.01 . . . . . . . 140 GLU N . 6778 1 25 . 1 . 1 142 142 VAL H H 1 8.71 0.01 . . . . . . . 142 VAL H . 6778 1 26 . 1 . 1 143 143 THR N N 15 117.87 0.02 . . . . . . . 143 THR N . 6778 1 27 . 1 . 1 145 145 MET N N 15 115.64 0.01 . . . . . . . 145 MET N . 6778 1 28 . 1 . 1 146 146 THR N N 15 109.30 0.022 . . . . . . . 146 THR N . 6778 1 stop_ save_