data_15704 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15704 _Entry.Title ; Ca2+-S100A1-RyRP12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-01 _Entry.Accession_date 2008-04-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'calcium loaded S100A1 bound to a peptide from the calmodulin binding domain of RyR1' _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.Entry_ID 1 Nathan Wright . T. . 15704 2 Kristen Varney . M. . 15704 3 David Weber . J. . 15704 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15704 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'calcium binding' . 15704 'EF hand' . 15704 'ryanodine receptor' . 15704 S100 . 15704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 7 15704 '1H chemical shifts' 91 15704 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 3 . . 2010-05-26 2008-04-01 update BMRB 'update entity name' 15704 2 . . 2008-11-25 2008-04-01 update BMRB 'complete entry citation' 15704 1 . . 2008-08-28 2008-04-01 original author 'original release' 15704 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K2F 'BMRB Entry Tracking System' 15704 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15704 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18650434 _Citation.Full_citation . _Citation.Title 'S100A1 and calmodulin compete for the same binding site on ryanodine receptor' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of Biological Chemistry' _Citation.Journal_volume . _Citation.Journal_issue 283 _Citation.Journal_ASTM 39 _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 26676 _Citation.Page_last 26683 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Nathan Wright . T. . 15704 1 2 Benjanmin Prosser . L. . 15704 1 3 Kristen Varney . M. . 15704 1 4 Danna Zimmer . B. . 15704 1 5 Martin Schneider . F. . 15704 1 6 David Weber . J. . 15704 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15704 _Assembly.ID 1 _Assembly.Name 'S100A1 bound to calmodulin' _Assembly.BMRB_code . _Assembly.Number_of_components 7 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 S100A1_1 1 $entity_1 A . yes native no no . . . 15704 1 2 S100A1_2 1 $entity_1 B . yes native no no . . . 15704 1 3 calmodulin_1 2 $entity_2 C . yes native no no . . . 15704 1 4 calmodulin_2 2 $entity_2 D . yes native no no . . . 15704 1 5 'CALCIUM ION_1' 3 $CA E . no native no no . . . 15704 1 6 'CALCIUM ION_2' 3 $CA F . no native no no . . . 15704 1 7 'CALCIUM ION_3' 3 $CA G . no native no no . . . 15704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 15704 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code KKAVWHKLLSKQ _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1492.905 _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 . LYS . 15704 1 2 . LYS . 15704 1 3 . ALA . 15704 1 4 . VAL . 15704 1 5 . TRP . 15704 1 6 . HIS . 15704 1 7 . LYS . 15704 1 8 . LEU . 15704 1 9 . LEU . 15704 1 10 . SER . 15704 1 11 . LYS . 15704 1 12 . GLN . 15704 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 . LYS 1 1 15704 1 . LYS 2 2 15704 1 . ALA 3 3 15704 1 . VAL 4 4 15704 1 . TRP 5 5 15704 1 . HIS 6 6 15704 1 . LYS 7 7 15704 1 . LEU 8 8 15704 1 . LEU 9 9 15704 1 . SER 10 10 15704 1 . LYS 11 11 15704 1 . GLN 12 12 15704 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 15704 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name calmodulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKDLLQTE LSSFLDVQKDADAVDKIMKE LDENGDGEVDFQEFVVLVAA LTVACNNFFWENS ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10439.711 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16050 . S100A1 . . . . . 100.00 93 100.00 100.00 1.89e-58 . . . . 15704 2 2 no BMRB 4285 . S100A . . . . . 100.00 94 100.00 100.00 1.83e-58 . . . . 15704 2 3 no BMRB 6583 . S100A1 . . . . . 100.00 94 98.92 98.92 1.76e-57 . . . . 15704 2 4 no PDB 1K2H . "Three-Dimensional Solution Structure Of Apo-S100a1." . . . . . 100.00 93 100.00 100.00 1.89e-58 . . . . 15704 2 5 no PDB 1ZFS . "Solution Structure Of S100a1 Bound To Calcium" . . . . . 100.00 93 100.00 100.00 1.89e-58 . . . . 15704 2 6 no PDB 2K2F . "Solution Structure Of Ca2+-S100a1-Ryrp12" . . . . . 100.00 93 100.00 100.00 1.89e-58 . . . . 15704 2 7 no PDB 2KBM . "Ca-S100a1 Interacting With Trtk12" . . . . . 100.00 93 100.00 100.00 1.89e-58 . . . . 15704 2 8 no GB AAB20539 . "S100 alpha, partial [Rattus sp.]" . . . . . 90.32 84 97.62 100.00 7.68e-51 . . . . 15704 2 9 no GB AAB53657 . "S100A1 protein [Rattus norvegicus]" . . . . . 100.00 94 100.00 100.00 1.83e-58 . . . . 15704 2 10 no GB EDM00555 . "rCG62688, isoform CRA_b [Rattus norvegicus]" . . . . . 100.00 94 100.00 100.00 1.83e-58 . . . . 15704 2 11 no REF NP_001007637 . "protein S100-A1 [Rattus norvegicus]" . . . . . 100.00 94 100.00 100.00 1.83e-58 . . . . 15704 2 12 no REF XP_006232665 . "PREDICTED: protein S100-A1 isoform X1 [Rattus norvegicus]" . . . . . 100.00 94 100.00 100.00 1.83e-58 . . . . 15704 2 13 no SP P35467 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 100.00 100.00 1.83e-58 . . . . 15704 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 . GLY . 15704 2 2 . SER . 15704 2 3 . GLU . 15704 2 4 . LEU . 15704 2 5 . GLU . 15704 2 6 . THR . 15704 2 7 . ALA . 15704 2 8 . MET . 15704 2 9 . GLU . 15704 2 10 . THR . 15704 2 11 . LEU . 15704 2 12 . ILE . 15704 2 13 . ASN . 15704 2 14 . VAL . 15704 2 15 . PHE . 15704 2 16 . HIS . 15704 2 17 . ALA . 15704 2 18 . HIS . 15704 2 19 . SER . 15704 2 20 . GLY . 15704 2 21 . LYS . 15704 2 22 . GLU . 15704 2 23 . GLY . 15704 2 24 . ASP . 15704 2 25 . LYS . 15704 2 26 . TYR . 15704 2 27 . LYS . 15704 2 28 . LEU . 15704 2 29 . SER . 15704 2 30 . LYS . 15704 2 31 . LYS . 15704 2 32 . GLU . 15704 2 33 . LEU . 15704 2 34 . LYS . 15704 2 35 . ASP . 15704 2 36 . LEU . 15704 2 37 . LEU . 15704 2 38 . GLN . 15704 2 39 . THR . 15704 2 40 . GLU . 15704 2 41 . LEU . 15704 2 42 . SER . 15704 2 43 . SER . 15704 2 44 . PHE . 15704 2 45 . LEU . 15704 2 46 . ASP . 15704 2 47 . VAL . 15704 2 48 . GLN . 15704 2 49 . LYS . 15704 2 50 . ASP . 15704 2 51 . ALA . 15704 2 52 . ASP . 15704 2 53 . ALA . 15704 2 54 . VAL . 15704 2 55 . ASP . 15704 2 56 . LYS . 15704 2 57 . ILE . 15704 2 58 . MET . 15704 2 59 . LYS . 15704 2 60 . GLU . 15704 2 61 . LEU . 15704 2 62 . ASP . 15704 2 63 . GLU . 15704 2 64 . ASN . 15704 2 65 . GLY . 15704 2 66 . ASP . 15704 2 67 . GLY . 15704 2 68 . GLU . 15704 2 69 . VAL . 15704 2 70 . ASP . 15704 2 71 . PHE . 15704 2 72 . GLN . 15704 2 73 . GLU . 15704 2 74 . PHE . 15704 2 75 . VAL . 15704 2 76 . VAL . 15704 2 77 . LEU . 15704 2 78 . VAL . 15704 2 79 . ALA . 15704 2 80 . ALA . 15704 2 81 . LEU . 15704 2 82 . THR . 15704 2 83 . VAL . 15704 2 84 . ALA . 15704 2 85 . CYS . 15704 2 86 . ASN . 15704 2 87 . ASN . 15704 2 88 . PHE . 15704 2 89 . PHE . 15704 2 90 . TRP . 15704 2 91 . GLU . 15704 2 92 . ASN . 15704 2 93 . SER . 15704 2 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 . GLY 1 1 15704 2 . SER 2 2 15704 2 . GLU 3 3 15704 2 . LEU 4 4 15704 2 . GLU 5 5 15704 2 . THR 6 6 15704 2 . ALA 7 7 15704 2 . MET 8 8 15704 2 . GLU 9 9 15704 2 . THR 10 10 15704 2 . LEU 11 11 15704 2 . ILE 12 12 15704 2 . ASN 13 13 15704 2 . VAL 14 14 15704 2 . PHE 15 15 15704 2 . HIS 16 16 15704 2 . ALA 17 17 15704 2 . HIS 18 18 15704 2 . SER 19 19 15704 2 . GLY 20 20 15704 2 . LYS 21 21 15704 2 . GLU 22 22 15704 2 . GLY 23 23 15704 2 . ASP 24 24 15704 2 . LYS 25 25 15704 2 . TYR 26 26 15704 2 . LYS 27 27 15704 2 . LEU 28 28 15704 2 . SER 29 29 15704 2 . LYS 30 30 15704 2 . LYS 31 31 15704 2 . GLU 32 32 15704 2 . LEU 33 33 15704 2 . LYS 34 34 15704 2 . ASP 35 35 15704 2 . LEU 36 36 15704 2 . LEU 37 37 15704 2 . GLN 38 38 15704 2 . THR 39 39 15704 2 . GLU 40 40 15704 2 . LEU 41 41 15704 2 . SER 42 42 15704 2 . SER 43 43 15704 2 . PHE 44 44 15704 2 . LEU 45 45 15704 2 . ASP 46 46 15704 2 . VAL 47 47 15704 2 . GLN 48 48 15704 2 . LYS 49 49 15704 2 . ASP 50 50 15704 2 . ALA 51 51 15704 2 . ASP 52 52 15704 2 . ALA 53 53 15704 2 . VAL 54 54 15704 2 . ASP 55 55 15704 2 . LYS 56 56 15704 2 . ILE 57 57 15704 2 . MET 58 58 15704 2 . LYS 59 59 15704 2 . GLU 60 60 15704 2 . LEU 61 61 15704 2 . ASP 62 62 15704 2 . GLU 63 63 15704 2 . ASN 64 64 15704 2 . GLY 65 65 15704 2 . ASP 66 66 15704 2 . GLY 67 67 15704 2 . GLU 68 68 15704 2 . VAL 69 69 15704 2 . ASP 70 70 15704 2 . PHE 71 71 15704 2 . GLN 72 72 15704 2 . GLU 73 73 15704 2 . PHE 74 74 15704 2 . VAL 75 75 15704 2 . VAL 76 76 15704 2 . LEU 77 77 15704 2 . VAL 78 78 15704 2 . ALA 79 79 15704 2 . ALA 80 80 15704 2 . LEU 81 81 15704 2 . THR 82 82 15704 2 . VAL 83 83 15704 2 . ALA 84 84 15704 2 . CYS 85 85 15704 2 . ASN 86 86 15704 2 . ASN 87 87 15704 2 . PHE 88 88 15704 2 . PHE 89 89 15704 2 . TRP 90 90 15704 2 . GLU 91 91 15704 2 . ASN 92 92 15704 2 . SER 93 93 15704 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 15704 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 15704 3 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 15704 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . 'S100A1 protein derived from Rat' . . 15704 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'peptide from the RyR1 of human' . . 15704 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 15704 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli HMS(DE3) . . . . . . . . . . . . . . . pET14b . . . . . . 15704 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15704 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 15704 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code CA _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; _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 [Ca++] SMILES CACTVS 3.341 15704 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 15704 CA [Ca+2] SMILES ACDLabs 10.04 15704 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 15704 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15704 CA InChI=1/Ca/q+2 InChI InChI 1.01 15704 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 15704 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15704 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . N . 2 . . . . no no . . . . . . . . . . . . . . . 15704 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15704 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'S100A1-RyRP12 solution for NMR' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 10-15 . . mM . . . . 15704 1 2 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1-3 . . mM . . . . 15704 1 3 entity_2 'natural abundance' . . 2 $entity_2 . . 2-6 . . mM . . . . 15704 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15704 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 15704 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 45 5 mM 15704 1 pH 7.2 . pH 15704 1 pressure 1 . atm 15704 1 temperature 310 . K 15704 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15704 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 15704 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15704 1 processing 15704 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15704 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15704 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15704 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 800 'equipped with cryoprobe' . . 15704 1 2 spectrometer_2 Bruker DMX . 600 'equipped with cryoprobe' . . 15704 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 15704 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15704 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15704 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15704 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15704 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15704 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15704 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15704 1 8 '3D 13C ed 12C filt NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15704 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15704 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0 external direct 1 . . . . . . . . . 15704 1 N 15 TSP protons . . . . ppm 0 external indirect 0.10132905 . . . . . . . . . 15704 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15704 _Assigned_chem_shift_list.ID 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 $chemical_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 6 '2D 1H-1H TOCSY' . . . 15704 1 7 '2D 1H-1H NOESY' . . . 15704 1 8 '3D 13C ed 12C filt NOESY' . . . 15704 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 LYS HA H 1 4.28 0.02 . 1 . . . . 1 LYS HA . 15704 1 2 . 1 1 1 1 LYS HB2 H 1 1.81 0.02 . 2 . . . . 1 LYS HB2 . 15704 1 3 . 1 1 1 1 LYS HB3 H 1 1.81 0.02 . 2 . . . . 1 LYS HB3 . 15704 1 4 . 1 1 1 1 LYS HD2 H 1 1.70 0.02 . 2 . . . . 1 LYS HD2 . 15704 1 5 . 1 1 1 1 LYS HD3 H 1 1.70 0.02 . 2 . . . . 1 LYS HD3 . 15704 1 6 . 1 1 1 1 LYS HE2 H 1 2.93 0.02 . 2 . . . . 1 LYS HE2 . 15704 1 7 . 1 1 1 1 LYS HE3 H 1 2.93 0.02 . 2 . . . . 1 LYS HE3 . 15704 1 8 . 1 1 1 1 LYS HG2 H 1 1.42 0.02 . 2 . . . . 1 LYS HG2 . 15704 1 9 . 1 1 1 1 LYS HG3 H 1 1.42 0.02 . 2 . . . . 1 LYS HG3 . 15704 1 10 . 1 1 2 2 LYS HA H 1 4.05 0.02 . 1 . . . . 2 LYS HA . 15704 1 11 . 1 1 2 2 LYS HB2 H 1 1.75 0.02 . 2 . . . . 2 LYS HB2 . 15704 1 12 . 1 1 2 2 LYS HB3 H 1 1.75 0.02 . 2 . . . . 2 LYS HB3 . 15704 1 13 . 1 1 2 2 LYS HD2 H 1 1.63 0.02 . 2 . . . . 2 LYS HD2 . 15704 1 14 . 1 1 2 2 LYS HD3 H 1 1.63 0.02 . 2 . . . . 2 LYS HD3 . 15704 1 15 . 1 1 2 2 LYS HE2 H 1 2.93 0.02 . 2 . . . . 2 LYS HE2 . 15704 1 16 . 1 1 2 2 LYS HE3 H 1 2.93 0.02 . 2 . . . . 2 LYS HE3 . 15704 1 17 . 1 1 2 2 LYS HG2 H 1 1.30 0.02 . 2 . . . . 2 LYS HG2 . 15704 1 18 . 1 1 2 2 LYS HG3 H 1 1.30 0.02 . 2 . . . . 2 LYS HG3 . 15704 1 19 . 1 1 3 3 ALA HA H 1 3.96 0.02 . 1 . . . . 3 ALA HA . 15704 1 20 . 1 1 3 3 ALA HB1 H 1 1.20 0.02 . 1 . . . . 3 ALA MB . 15704 1 21 . 1 1 3 3 ALA HB2 H 1 1.20 0.02 . 1 . . . . 3 ALA MB . 15704 1 22 . 1 1 3 3 ALA HB3 H 1 1.20 0.02 . 1 . . . . 3 ALA MB . 15704 1 23 . 1 1 4 4 VAL H H 1 7.93 0.02 . 1 . . . . 4 VAL H . 15704 1 24 . 1 1 4 4 VAL HA H 1 4.04 0.02 . 1 . . . . 4 VAL HA . 15704 1 25 . 1 1 4 4 VAL HB H 1 1.94 0.02 . 1 . . . . 4 VAL HB . 15704 1 26 . 1 1 4 4 VAL HG11 H 1 0.84 0.02 . 2 . . . . 4 VAL MG1 . 15704 1 27 . 1 1 4 4 VAL HG12 H 1 0.84 0.02 . 2 . . . . 4 VAL MG1 . 15704 1 28 . 1 1 4 4 VAL HG13 H 1 0.84 0.02 . 2 . . . . 4 VAL MG1 . 15704 1 29 . 1 1 4 4 VAL HG21 H 1 0.78 0.02 . 2 . . . . 4 VAL MG2 . 15704 1 30 . 1 1 4 4 VAL HG22 H 1 0.78 0.02 . 2 . . . . 4 VAL MG2 . 15704 1 31 . 1 1 4 4 VAL HG23 H 1 0.78 0.02 . 2 . . . . 4 VAL MG2 . 15704 1 32 . 1 1 4 4 VAL N N 15 119.6 0.1 . 1 . . . . 4 VAL N . 15704 1 33 . 1 1 5 5 TRP HA H 1 4.53 0.02 . 1 . . . . 5 TRP HA . 15704 1 34 . 1 1 5 5 TRP HB2 H 1 3.01 0.02 . 2 . . . . 5 TRP HB2 . 15704 1 35 . 1 1 5 5 TRP HB3 H 1 3.01 0.02 . 2 . . . . 5 TRP HB3 . 15704 1 36 . 1 1 5 5 TRP HZ2 H 1 7.30 0.02 . 1 . . . . 5 TRP HZ2 . 15704 1 37 . 1 1 5 5 TRP HZ3 H 1 7.30 0.02 . 1 . . . . 5 TRP HZ3 . 15704 1 38 . 1 1 6 6 HIS HA H 1 3.62 0.02 . 1 . . . . 6 HIS HA . 15704 1 39 . 1 1 6 6 HIS HB2 H 1 3.12 0.02 . 2 . . . . 6 HIS HB2 . 15704 1 40 . 1 1 6 6 HIS HB3 H 1 3.12 0.02 . 2 . . . . 6 HIS HB3 . 15704 1 41 . 1 1 6 6 HIS HD2 H 1 7.95 0.02 . 1 . . . . 6 HIS HD2 . 15704 1 42 . 1 1 6 6 HIS HE1 H 1 8.32 0.02 . 1 . . . . 6 HIS HE1 . 15704 1 43 . 1 1 7 7 LYS H H 1 7.56 0.02 . 1 . . . . 7 LYS H . 15704 1 44 . 1 1 7 7 LYS HA H 1 3.87 0.02 . 1 . . . . 7 LYS HA . 15704 1 45 . 1 1 7 7 LYS HB2 H 1 1.86 0.02 . 2 . . . . 7 LYS HB2 . 15704 1 46 . 1 1 7 7 LYS HB3 H 1 1.86 0.02 . 2 . . . . 7 LYS HB3 . 15704 1 47 . 1 1 7 7 LYS HD2 H 1 1.62 0.02 . 2 . . . . 7 LYS HD2 . 15704 1 48 . 1 1 7 7 LYS HD3 H 1 1.62 0.02 . 2 . . . . 7 LYS HD3 . 15704 1 49 . 1 1 7 7 LYS HE2 H 1 3.00 0.02 . 2 . . . . 7 LYS HE2 . 15704 1 50 . 1 1 7 7 LYS HE3 H 1 3.00 0.02 . 2 . . . . 7 LYS HE3 . 15704 1 51 . 1 1 7 7 LYS HG2 H 1 1.69 0.02 . 2 . . . . 7 LYS HG2 . 15704 1 52 . 1 1 7 7 LYS HG3 H 1 1.69 0.02 . 2 . . . . 7 LYS HG3 . 15704 1 53 . 1 1 7 7 LYS N N 15 122 0.1 . 1 . . . . 7 LYS N . 15704 1 54 . 1 1 8 8 LEU H H 1 7.62 0.02 . 1 . . . . 8 LEU H . 15704 1 55 . 1 1 8 8 LEU HA H 1 3.91 0.02 . 1 . . . . 8 LEU HA . 15704 1 56 . 1 1 8 8 LEU HB2 H 1 1.68 0.02 . 2 . . . . 8 LEU HB2 . 15704 1 57 . 1 1 8 8 LEU HB3 H 1 1.68 0.02 . 2 . . . . 8 LEU HB3 . 15704 1 58 . 1 1 8 8 LEU HD11 H 1 0.75 0.02 . 2 . . . . 8 LEU MD1 . 15704 1 59 . 1 1 8 8 LEU HD12 H 1 0.75 0.02 . 2 . . . . 8 LEU MD1 . 15704 1 60 . 1 1 8 8 LEU HD13 H 1 0.75 0.02 . 2 . . . . 8 LEU MD1 . 15704 1 61 . 1 1 8 8 LEU HD21 H 1 0.68 0.02 . 2 . . . . 8 LEU MD2 . 15704 1 62 . 1 1 8 8 LEU HD22 H 1 0.68 0.02 . 2 . . . . 8 LEU MD2 . 15704 1 63 . 1 1 8 8 LEU HD23 H 1 0.68 0.02 . 2 . . . . 8 LEU MD2 . 15704 1 64 . 1 1 8 8 LEU N N 15 119.3 0.1 . 1 . . . . 8 LEU N . 15704 1 65 . 1 1 9 9 LEU H H 1 7.81 0.02 . 1 . . . . 9 LEU H . 15704 1 66 . 1 1 9 9 LEU HA H 1 3.86 0.02 . 1 . . . . 9 LEU HA . 15704 1 67 . 1 1 9 9 LEU HB2 H 1 1.65 0.02 . 2 . . . . 9 LEU HB2 . 15704 1 68 . 1 1 9 9 LEU HB3 H 1 1.65 0.02 . 2 . . . . 9 LEU HB3 . 15704 1 69 . 1 1 9 9 LEU HD11 H 1 0.79 0.02 . 2 . . . . 9 LEU MD1 . 15704 1 70 . 1 1 9 9 LEU HD12 H 1 0.79 0.02 . 2 . . . . 9 LEU MD1 . 15704 1 71 . 1 1 9 9 LEU HD13 H 1 0.79 0.02 . 2 . . . . 9 LEU MD1 . 15704 1 72 . 1 1 9 9 LEU HD21 H 1 0.76 0.02 . 2 . . . . 9 LEU MD2 . 15704 1 73 . 1 1 9 9 LEU HD22 H 1 0.76 0.02 . 2 . . . . 9 LEU MD2 . 15704 1 74 . 1 1 9 9 LEU HD23 H 1 0.76 0.02 . 2 . . . . 9 LEU MD2 . 15704 1 75 . 1 1 9 9 LEU N N 15 120.9 0.1 . 1 . . . . 9 LEU N . 15704 1 76 . 1 1 10 10 SER H H 1 7.84 0.02 . 1 . . . . 10 SER H . 15704 1 77 . 1 1 10 10 SER HA H 1 4.44 0.02 . 1 . . . . 10 SER HA . 15704 1 78 . 1 1 10 10 SER HB2 H 1 3.83 0.02 . 2 . . . . 10 SER HB2 . 15704 1 79 . 1 1 10 10 SER HB3 H 1 3.83 0.02 . 2 . . . . 10 SER HB3 . 15704 1 80 . 1 1 10 10 SER N N 15 116.3 0.1 . 1 . . . . 10 SER N . 15704 1 81 . 1 1 11 11 LYS H H 1 7.60 0.02 . 1 . . . . 11 LYS H . 15704 1 82 . 1 1 11 11 LYS HA H 1 4.18 0.02 . 1 . . . . 11 LYS HA . 15704 1 83 . 1 1 11 11 LYS HB2 H 1 1.81 0.02 . 2 . . . . 11 LYS HB2 . 15704 1 84 . 1 1 11 11 LYS HB3 H 1 1.81 0.02 . 2 . . . . 11 LYS HB3 . 15704 1 85 . 1 1 11 11 LYS HD2 H 1 1.71 0.02 . 2 . . . . 11 LYS HD2 . 15704 1 86 . 1 1 11 11 LYS HD3 H 1 1.71 0.02 . 2 . . . . 11 LYS HD3 . 15704 1 87 . 1 1 11 11 LYS HE2 H 1 2.99 0.02 . 2 . . . . 11 LYS HE2 . 15704 1 88 . 1 1 11 11 LYS HE3 H 1 2.99 0.02 . 2 . . . . 11 LYS HE3 . 15704 1 89 . 1 1 11 11 LYS HG2 H 1 1.42 0.02 . 2 . . . . 11 LYS HG2 . 15704 1 90 . 1 1 11 11 LYS HG3 H 1 1.42 0.02 . 2 . . . . 11 LYS HG3 . 15704 1 91 . 1 1 11 11 LYS N N 15 120.3 0.1 . 1 . . . . 11 LYS N . 15704 1 92 . 1 1 12 12 GLN H H 1 7.84 0.02 . 1 . . . . 12 GLN H . 15704 1 93 . 1 1 12 12 GLN HA H 1 4.28 0.02 . 1 . . . . 12 GLN HA . 15704 1 94 . 1 1 12 12 GLN HB2 H 1 1.94 0.02 . 2 . . . . 12 GLN HB2 . 15704 1 95 . 1 1 12 12 GLN HB3 H 1 2.09 0.02 . 2 . . . . 12 GLN HB3 . 15704 1 96 . 1 1 12 12 GLN HG2 H 1 2.34 0.02 . 2 . . . . 12 GLN HG2 . 15704 1 97 . 1 1 12 12 GLN HG3 H 1 2.34 0.02 . 2 . . . . 12 GLN HG3 . 15704 1 98 . 1 1 12 12 GLN N N 15 127.3 0.1 . 1 . . . . 12 GLN N . 15704 1 stop_ save_