data_27199 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27199 _Entry.Title ; 1H and 15N chemical shift assignments of human S100B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-02 _Entry.Accession_date 2017-08-02 _Entry.Last_release_date 2017-08-02 _Entry.Original_release_date 2017-08-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joana Cristovao . . . . 27199 2 Isabel Cardoso . . . . 27199 3 Sonia Leal . . . . 27199 4 Javier Fernandez . . . . 27199 5 Hugo Botelho . . . . 27199 6 Rodrigo David . . . . 27199 7 Christoph Goebl . . . . 27199 8 Katrin Kierdorf . . . . 27199 9 Tobias Madl . . . . 27199 10 Guenter Fritz . . . . 27199 11 Bernd Reif . . . . 27199 12 Claudio Gomes . . . . 27199 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technische Universitaet Muenchen' . 27199 2 . 'University of Lisbon' . 27199 3 . 'University of Porto' . 27199 4 . 'University of Freiburg' . 27199 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27199 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 87 27199 '1H chemical shifts' 131 27199 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 . . 2018-09-06 . original BMRB . 27199 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27199 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29963623 _Citation.Full_citation . _Citation.Title ; The neuronal S100B protein is a calcium-tuned suppressor of amyloid-beta aggregation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 4 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 e1702 _Citation.Page_last e1702 _Citation.Year 2018 _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 Joana Cristovao J. S. . . 27199 1 2 Vanessa Morris V. K. . . 27199 1 3 Isabel Cardoso I. . . . 27199 1 4 Sonia Leal S. S. . . 27199 1 5 Javier Martinez J. . . . 27199 1 6 Hugo Botelho H. M. . . 27199 1 7 Christoph Gobl C. . . . 27199 1 8 Rodrigo David R. . . . 27199 1 9 Katrin Kierdorf K. . . . 27199 1 10 Mobina Alemi M. . . . 27199 1 11 Tobias Madl T. . . . 27199 1 12 Gunter Fritz G. . . . 27199 1 13 Bernd Reif B. . . . 27199 1 14 Claudio Gomes C. M. . . 27199 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27199 _Assembly.ID 1 _Assembly.Name 'S100B dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'S100B dimer, 1' 1 $S100B A . yes native no no . . . 27199 1 2 'S100B dimer, 2' 1 $S100B B . yes native no no . . . 27199 1 3 'CALCIUM ION, 1' 2 $entity_CA C . no native no no . . . 27199 1 4 'CALCIUM ION, 2' 2 $entity_CA D . no native no no . . . 27199 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100B _Entity.Sf_category entity _Entity.Sf_framecode S100B _Entity.Entry_ID 27199 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100B _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 ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDNDGDGECDFQEFMAFVAM VTTACHEFFEHE ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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_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 . yes UNP P04271 . . . . . . . . . . . . . . . . 27199 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27199 1 2 . SER . 27199 1 3 . GLU . 27199 1 4 . LEU . 27199 1 5 . GLU . 27199 1 6 . LYS . 27199 1 7 . ALA . 27199 1 8 . MET . 27199 1 9 . VAL . 27199 1 10 . ALA . 27199 1 11 . LEU . 27199 1 12 . ILE . 27199 1 13 . ASP . 27199 1 14 . VAL . 27199 1 15 . PHE . 27199 1 16 . HIS . 27199 1 17 . GLN . 27199 1 18 . TYR . 27199 1 19 . SER . 27199 1 20 . GLY . 27199 1 21 . ARG . 27199 1 22 . GLU . 27199 1 23 . GLY . 27199 1 24 . ASP . 27199 1 25 . LYS . 27199 1 26 . HIS . 27199 1 27 . LYS . 27199 1 28 . LEU . 27199 1 29 . LYS . 27199 1 30 . LYS . 27199 1 31 . SER . 27199 1 32 . GLU . 27199 1 33 . LEU . 27199 1 34 . LYS . 27199 1 35 . GLU . 27199 1 36 . LEU . 27199 1 37 . ILE . 27199 1 38 . ASN . 27199 1 39 . ASN . 27199 1 40 . GLU . 27199 1 41 . LEU . 27199 1 42 . SER . 27199 1 43 . HIS . 27199 1 44 . PHE . 27199 1 45 . LEU . 27199 1 46 . GLU . 27199 1 47 . GLU . 27199 1 48 . ILE . 27199 1 49 . LYS . 27199 1 50 . GLU . 27199 1 51 . GLN . 27199 1 52 . GLU . 27199 1 53 . VAL . 27199 1 54 . VAL . 27199 1 55 . ASP . 27199 1 56 . LYS . 27199 1 57 . VAL . 27199 1 58 . MET . 27199 1 59 . GLU . 27199 1 60 . THR . 27199 1 61 . LEU . 27199 1 62 . ASP . 27199 1 63 . ASN . 27199 1 64 . ASP . 27199 1 65 . GLY . 27199 1 66 . ASP . 27199 1 67 . GLY . 27199 1 68 . GLU . 27199 1 69 . CYS . 27199 1 70 . ASP . 27199 1 71 . PHE . 27199 1 72 . GLN . 27199 1 73 . GLU . 27199 1 74 . PHE . 27199 1 75 . MET . 27199 1 76 . ALA . 27199 1 77 . PHE . 27199 1 78 . VAL . 27199 1 79 . ALA . 27199 1 80 . MET . 27199 1 81 . VAL . 27199 1 82 . THR . 27199 1 83 . THR . 27199 1 84 . ALA . 27199 1 85 . CYS . 27199 1 86 . HIS . 27199 1 87 . GLU . 27199 1 88 . PHE . 27199 1 89 . PHE . 27199 1 90 . GLU . 27199 1 91 . HIS . 27199 1 92 . GLU . 27199 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 27199 1 . SER 2 2 27199 1 . GLU 3 3 27199 1 . LEU 4 4 27199 1 . GLU 5 5 27199 1 . LYS 6 6 27199 1 . ALA 7 7 27199 1 . MET 8 8 27199 1 . VAL 9 9 27199 1 . ALA 10 10 27199 1 . LEU 11 11 27199 1 . ILE 12 12 27199 1 . ASP 13 13 27199 1 . VAL 14 14 27199 1 . PHE 15 15 27199 1 . HIS 16 16 27199 1 . GLN 17 17 27199 1 . TYR 18 18 27199 1 . SER 19 19 27199 1 . GLY 20 20 27199 1 . ARG 21 21 27199 1 . GLU 22 22 27199 1 . GLY 23 23 27199 1 . ASP 24 24 27199 1 . LYS 25 25 27199 1 . HIS 26 26 27199 1 . LYS 27 27 27199 1 . LEU 28 28 27199 1 . LYS 29 29 27199 1 . LYS 30 30 27199 1 . SER 31 31 27199 1 . GLU 32 32 27199 1 . LEU 33 33 27199 1 . LYS 34 34 27199 1 . GLU 35 35 27199 1 . LEU 36 36 27199 1 . ILE 37 37 27199 1 . ASN 38 38 27199 1 . ASN 39 39 27199 1 . GLU 40 40 27199 1 . LEU 41 41 27199 1 . SER 42 42 27199 1 . HIS 43 43 27199 1 . PHE 44 44 27199 1 . LEU 45 45 27199 1 . GLU 46 46 27199 1 . GLU 47 47 27199 1 . ILE 48 48 27199 1 . LYS 49 49 27199 1 . GLU 50 50 27199 1 . GLN 51 51 27199 1 . GLU 52 52 27199 1 . VAL 53 53 27199 1 . VAL 54 54 27199 1 . ASP 55 55 27199 1 . LYS 56 56 27199 1 . VAL 57 57 27199 1 . MET 58 58 27199 1 . GLU 59 59 27199 1 . THR 60 60 27199 1 . LEU 61 61 27199 1 . ASP 62 62 27199 1 . ASN 63 63 27199 1 . ASP 64 64 27199 1 . GLY 65 65 27199 1 . ASP 66 66 27199 1 . GLY 67 67 27199 1 . GLU 68 68 27199 1 . CYS 69 69 27199 1 . ASP 70 70 27199 1 . PHE 71 71 27199 1 . GLN 72 72 27199 1 . GLU 73 73 27199 1 . PHE 74 74 27199 1 . MET 75 75 27199 1 . ALA 76 76 27199 1 . PHE 77 77 27199 1 . VAL 78 78 27199 1 . ALA 79 79 27199 1 . MET 80 80 27199 1 . VAL 81 81 27199 1 . THR 82 82 27199 1 . THR 83 83 27199 1 . ALA 84 84 27199 1 . CYS 85 85 27199 1 . HIS 86 86 27199 1 . GLU 87 87 27199 1 . PHE 88 88 27199 1 . PHE 89 89 27199 1 . GLU 90 90 27199 1 . HIS 91 91 27199 1 . GLU 92 92 27199 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27199 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 27199 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 27199 2 CA 'Three letter code' 27199 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 27199 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 27199 _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 $S100B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27199 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 27199 _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 $S100B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . plasmid . . . 27199 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 27199 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27199 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27199 CA [Ca++] SMILES CACTVS 3.341 27199 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27199 CA [Ca+2] SMILES ACDLabs 10.04 27199 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27199 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27199 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 27199 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27199 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27199 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S100B_forHSQC _Sample.Sf_category sample _Sample.Sf_framecode S100B_forHSQC _Sample.Entry_ID 27199 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 S100B '[U-98% 15N]' . . 1 $S100B . . 100 . . uM . . . . 27199 1 2 Calcium_Ion 'natural abundance' . . . . . . 10 . . mM . . . . 27199 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27199 1 4 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 27199 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27199 1 stop_ save_ save_S100B_forNOESY _Sample.Sf_category sample _Sample.Sf_framecode S100B_forNOESY _Sample.Entry_ID 27199 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 S100B '[U-98% 15N]' . . 1 $S100B . . 430 . . uM . . . . 27199 2 2 'Calcium Ion' 'natural abundance' . . . . . . 10 . . mM . . . . 27199 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27199 2 4 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 27199 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27199 2 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 27199 _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' 65 . mM 27199 1 pH 7.3 . pH 27199 1 pressure 1 . atm 27199 1 temperature 277 . K 27199 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27199 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27199 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27199 1 processing 27199 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 27199 _Software.ID 2 _Software.Type . _Software.Name CCPNMR_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27199 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27199 2 'data analysis' 27199 2 'peak picking' 27199 2 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 27199 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27199 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27199 _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 Purcell Bruker Avance . 500 . . . 27199 1 2 Laurel Bruker Avance . 600 . . . 27199 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 27199 _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 $S100B_forHSQC isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27199 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $S100B_forNOESY isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27199 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 27199 _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.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 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 27199 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27199 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 27199 _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 1 '2D 1H-15N HSQC' . . . 27199 1 2 '3D 1H-15N NOESY' . . . 27199 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 2 $CCPNMR_Analysis . . 27199 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.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 3 3 GLU H H 1 9.232 0.005 . 1 . . 78 . . 3 GLU H . 27199 1 2 . 1 1 3 3 GLU N N 15 120.229 0.014 . 1 . . 79 . . 3 GLU N . 27199 1 3 . 1 1 4 4 LEU H H 1 9.175 0.02 . 1 . . 28 . . 4 LEU H . 27199 1 4 . 1 1 4 4 LEU N N 15 122.217 0.047 . 1 . . 29 . . 4 LEU N . 27199 1 5 . 1 1 5 5 GLU H H 1 8.226 0.026 . 1 . . 218 . . 5 GLU H . 27199 1 6 . 1 1 5 5 GLU N N 15 120.034 . . 1 . . 219 . . 5 GLU N . 27199 1 7 . 1 1 6 6 LYS H H 1 8.748 0.015 . 1 . . 40 . . 6 LYS H . 27199 1 8 . 1 1 6 6 LYS HA H 1 3.912 . . 1 . . 175 . . 6 LYS HA . 27199 1 9 . 1 1 6 6 LYS N N 15 117.083 0.075 . 1 . . 41 . . 6 LYS N . 27199 1 10 . 1 1 7 7 ALA H H 1 8.111 0.018 . 1 . . 84 . . 7 ALA H . 27199 1 11 . 1 1 7 7 ALA HA H 1 4.227 0.004 . 1 . . 210 . . 7 ALA HA . 27199 1 12 . 1 1 7 7 ALA N N 15 123.883 0.02 . 1 . . 85 . . 7 ALA N . 27199 1 13 . 1 1 9 9 VAL H H 1 8.008 . . 1 . . 208 . . 9 VAL H . 27199 1 14 . 1 1 9 9 VAL N N 15 117.689 . . 1 . . 209 . . 9 VAL N . 27199 1 15 . 1 1 10 10 ALA H H 1 8.076 0.01 . 1 . . 123 . . 10 ALA H . 27199 1 16 . 1 1 10 10 ALA HA H 1 4.279 . . 1 . . 206 . . 10 ALA HA . 27199 1 17 . 1 1 10 10 ALA HB1 H 1 1.587 . . 1 . . 207 . . 10 ALA HB1 . 27199 1 18 . 1 1 10 10 ALA HB2 H 1 1.587 . . 1 . . 207 . . 10 ALA HB2 . 27199 1 19 . 1 1 10 10 ALA HB3 H 1 1.587 . . 1 . . 207 . . 10 ALA HB3 . 27199 1 20 . 1 1 10 10 ALA N N 15 122.351 0.005 . 1 . . 124 . . 10 ALA N . 27199 1 21 . 1 1 11 11 LEU H H 1 8.158 0.017 . 1 . . 30 . . 11 LEU H . 27199 1 22 . 1 1 11 11 LEU N N 15 117.782 0.022 . 1 . . 31 . . 11 LEU N . 27199 1 23 . 1 1 12 12 ILE H H 1 8.504 0.001 . 1 . . 26 . . 12 ILE H . 27199 1 24 . 1 1 12 12 ILE N N 15 119.719 0.008 . 1 . . 27 . . 12 ILE N . 27199 1 25 . 1 1 13 13 ASP H H 1 8.755 0.017 . 1 . . 3 . . 13 ASP H . 27199 1 26 . 1 1 13 13 ASP N N 15 122.376 0.061 . 1 . . 4 . . 13 ASP N . 27199 1 27 . 1 1 14 14 VAL H H 1 8.884 0.009 . 1 . . 42 . . 14 VAL H . 27199 1 28 . 1 1 14 14 VAL N N 15 121.289 0.047 . 1 . . 43 . . 14 VAL N . 27199 1 29 . 1 1 15 15 PHE H H 1 7.985 0.015 . 1 . . 117 . . 15 PHE H . 27199 1 30 . 1 1 15 15 PHE HD1 H 1 7.127 0.006 . 1 . . 205 . . 15 PHE HD1 . 27199 1 31 . 1 1 15 15 PHE HD2 H 1 7.127 0.006 . 1 . . 205 . . 15 PHE HD2 . 27199 1 32 . 1 1 15 15 PHE N N 15 119.852 0.011 . 1 . . 118 . . 15 PHE N . 27199 1 33 . 1 1 16 16 HIS H H 1 8.113 0.01 . 1 . . 183 . . 16 HIS H . 27199 1 34 . 1 1 16 16 HIS N N 15 115.877 0.043 . 1 . . 184 . . 16 HIS N . 27199 1 35 . 1 1 17 17 GLN H H 1 8.316 0.008 . 1 . . 181 . . 17 GLN H . 27199 1 36 . 1 1 17 17 GLN HE21 H 1 7.240 . . 1 . . 9 . . 17 GLN HE21 . 27199 1 37 . 1 1 17 17 GLN HE22 H 1 6.930 . . 1 . . 19 . . 17 GLN HE22 . 27199 1 38 . 1 1 17 17 GLN N N 15 122.743 0.027 . 1 . . 182 . . 17 GLN N . 27199 1 39 . 1 1 17 17 GLN NE2 N 15 110.902 0.001 . 1 . . 20 . . 17 GLN NE2 . 27199 1 40 . 1 1 18 18 TYR H H 1 7.192 0.011 . 1 . . 15 . . 18 TYR H . 27199 1 41 . 1 1 18 18 TYR N N 15 115.674 0.016 . 1 . . 16 . . 18 TYR N . 27199 1 42 . 1 1 19 19 SER H H 1 9.295 0.013 . 1 . . 50 . . 19 SER H . 27199 1 43 . 1 1 19 19 SER N N 15 116.085 0.1 . 1 . . 51 . . 19 SER N . 27199 1 44 . 1 1 20 20 GLY H H 1 7.745 0.011 . 1 . . 62 . . 20 GLY H . 27199 1 45 . 1 1 20 20 GLY HA2 H 1 3.847 . . 2 . . 170 . . 20 GLY HA2 . 27199 1 46 . 1 1 20 20 GLY HA3 H 1 3.970 . . 2 . . 171 . . 20 GLY HA3 . 27199 1 47 . 1 1 20 20 GLY N N 15 110.112 0.035 . 1 . . 63 . . 20 GLY N . 27199 1 48 . 1 1 21 21 ARG H H 1 7.077 0.018 . 1 . . 127 . . 21 ARG H . 27199 1 49 . 1 1 21 21 ARG HB2 H 1 2.165 . . 1 . . 174 . . 21 ARG HB2 . 27199 1 50 . 1 1 21 21 ARG HG2 H 1 1.939 . . 1 . . 173 . . 21 ARG HG2 . 27199 1 51 . 1 1 21 21 ARG HD2 H 1 3.241 0.007 . 1 . . 172 . . 21 ARG HD2 . 27199 1 52 . 1 1 21 21 ARG N N 15 121.077 0.038 . 1 . . 128 . . 21 ARG N . 27199 1 53 . 1 1 22 22 GLU H H 1 9.477 0.014 . 1 . . 7 . . 22 GLU H . 27199 1 54 . 1 1 22 22 GLU N N 15 115.983 0.011 . 1 . . 8 . . 22 GLU N . 27199 1 55 . 1 1 25 25 LYS H H 1 9.586 0.016 . 1 . . 163 . . 25 LYS H . 27199 1 56 . 1 1 25 25 LYS HA H 1 4.395 0.001 . 1 . . 232 . . 25 LYS HA . 27199 1 57 . 1 1 25 25 LYS N N 15 114.516 12.225 . 1 . . 164 . . 25 LYS N . 27199 1 58 . 1 1 26 26 HIS H H 1 9.598 0.009 . 1 . . 36 . . 26 HIS H . 27199 1 59 . 1 1 26 26 HIS HA H 1 4.812 0.002 . 1 . . 169 . . 26 HIS HA . 27199 1 60 . 1 1 26 26 HIS HB2 H 1 3.673 . . 2 . . 176 . . 26 HIS HB2 . 27199 1 61 . 1 1 26 26 HIS HB3 H 1 3.186 . . 2 . . 177 . . 26 HIS HB3 . 27199 1 62 . 1 1 26 26 HIS N N 15 119.174 0.051 . 1 . . 37 . . 26 HIS N . 27199 1 63 . 1 1 27 27 LYS H H 1 7.034 0.017 . 1 . . 105 . . 27 LYS H . 27199 1 64 . 1 1 27 27 LYS HB2 H 1 1.660 . . 1 . . 179 . . 27 LYS HB2 . 27199 1 65 . 1 1 27 27 LYS HG2 H 1 1.323 . . 1 . . 178 . . 27 LYS HG2 . 27199 1 66 . 1 1 27 27 LYS N N 15 114.939 0.021 . 1 . . 106 . . 27 LYS N . 27199 1 67 . 1 1 28 28 LEU H H 1 9.566 0.016 . 1 . . 139 . . 28 LEU H . 27199 1 68 . 1 1 28 28 LEU N N 15 125.744 0.019 . 1 . . 140 . . 28 LEU N . 27199 1 69 . 1 1 29 29 LYS H H 1 9.637 0.015 . 1 . . 137 . . 29 LYS H . 27199 1 70 . 1 1 29 29 LYS N N 15 123.772 0.027 . 1 . . 138 . . 29 LYS N . 27199 1 71 . 1 1 30 30 LYS H H 1 9.033 0.021 . 1 . . 34 . . 30 LYS H . 27199 1 72 . 1 1 30 30 LYS HA H 1 4.688 . . 1 . . 185 . . 30 LYS HA . 27199 1 73 . 1 1 30 30 LYS HB2 H 1 1.918 0.005 . 1 . . 186 . . 30 LYS HB2 . 27199 1 74 . 1 1 30 30 LYS N N 15 121.297 0.017 . 1 . . 35 . . 30 LYS N . 27199 1 75 . 1 1 31 31 SER H H 1 8.310 0.015 . 1 . . 133 . . 31 SER H . 27199 1 76 . 1 1 31 31 SER N N 15 111.137 0.011 . 1 . . 134 . . 31 SER N . 27199 1 77 . 1 1 32 32 GLU H H 1 6.549 0.003 . 1 . . 142 . . 32 GLU H . 27199 1 78 . 1 1 32 32 GLU N N 15 123.675 0.029 . 1 . . 143 . . 32 GLU N . 27199 1 79 . 1 1 33 33 LEU H H 1 8.214 0.009 . 1 . . 88 . . 33 LEU H . 27199 1 80 . 1 1 33 33 LEU HA H 1 4.802 0.006 . 1 . . 180 . . 33 LEU HA . 27199 1 81 . 1 1 33 33 LEU HB2 H 1 2.419 . . 1 . . 189 . . 33 LEU HB2 . 27199 1 82 . 1 1 33 33 LEU HG H 1 1.834 . . 1 . . 188 . . 33 LEU HG . 27199 1 83 . 1 1 33 33 LEU HD11 H 1 0.982 . . 1 . . 187 . . 33 LEU HD11 . 27199 1 84 . 1 1 33 33 LEU HD12 H 1 0.982 . . 1 . . 187 . . 33 LEU HD12 . 27199 1 85 . 1 1 33 33 LEU HD13 H 1 0.982 . . 1 . . 187 . . 33 LEU HD13 . 27199 1 86 . 1 1 33 33 LEU N N 15 114.584 0.043 . 1 . . 89 . . 33 LEU N . 27199 1 87 . 1 1 34 34 LYS H H 1 8.358 0.029 . 1 . . 80 . . 34 LYS H . 27199 1 88 . 1 1 34 34 LYS N N 15 118.173 0.013 . 1 . . 81 . . 34 LYS N . 27199 1 89 . 1 1 35 35 GLU H H 1 7.284 0.007 . 1 . . 146 . . 35 GLU H . 27199 1 90 . 1 1 35 35 GLU N N 15 115.356 0.013 . 1 . . 147 . . 35 GLU N . 27199 1 91 . 1 1 36 36 LEU H H 1 7.987 0.011 . 1 . . 121 . . 36 LEU H . 27199 1 92 . 1 1 36 36 LEU HA H 1 3.959 . . 1 . . 190 . . 36 LEU HA . 27199 1 93 . 1 1 36 36 LEU N N 15 123.308 0.015 . 1 . . 122 . . 36 LEU N . 27199 1 94 . 1 1 37 37 ILE H H 1 8.461 0.009 . 1 . . 191 . . 37 ILE H . 27199 1 95 . 1 1 37 37 ILE N N 15 121.021 0.004 . 1 . . 192 . . 37 ILE N . 27199 1 96 . 1 1 38 38 ASN H H 1 8.399 . . 1 . . 224 . . 38 ASN H . 27199 1 97 . 1 1 38 38 ASN N N 15 117.930 . . 1 . . 225 . . 38 ASN N . 27199 1 98 . 1 1 39 39 ASN H H 1 8.214 0.01 . 1 . . 194 . . 39 ASN H . 27199 1 99 . 1 1 39 39 ASN HD21 H 1 7.243 0.01 . 1 . . 159 . . 39 ASN HD21 . 27199 1 100 . 1 1 39 39 ASN HD22 H 1 8.132 0.015 . 1 . . 211 . . 39 ASN HD22 . 27199 1 101 . 1 1 39 39 ASN N N 15 114.712 0.059 . 1 . . 193 . . 39 ASN N . 27199 1 102 . 1 1 39 39 ASN ND2 N 15 114.009 0.051 . 1 . . 160 . . 39 ASN ND2 . 27199 1 103 . 1 1 40 40 GLU H H 1 8.497 0.013 . 1 . . 52 . . 40 GLU H . 27199 1 104 . 1 1 40 40 GLU HB2 H 1 2.396 . . 1 . . 166 . . 40 GLU HB2 . 27199 1 105 . 1 1 40 40 GLU HG2 H 1 2.728 . . 1 . . 165 . . 40 GLU HG2 . 27199 1 106 . 1 1 40 40 GLU N N 15 113.193 0.034 . 1 . . 53 . . 40 GLU N . 27199 1 107 . 1 1 41 41 LEU H H 1 7.421 0.014 . 1 . . 131 . . 41 LEU H . 27199 1 108 . 1 1 41 41 LEU N N 15 119.230 0.079 . 1 . . 132 . . 41 LEU N . 27199 1 109 . 1 1 42 42 SER H H 1 7.628 0.016 . 1 . . 74 . . 42 SER H . 27199 1 110 . 1 1 42 42 SER N N 15 114.560 0.172 . 1 . . 75 . . 42 SER N . 27199 1 111 . 1 1 45 45 LEU H H 1 8.583 0.008 . 1 . . 213 . . 45 LEU H . 27199 1 112 . 1 1 45 45 LEU N N 15 119.146 0.021 . 1 . . 212 . . 45 LEU N . 27199 1 113 . 1 1 46 46 GLU H H 1 8.191 0.011 . 1 . . 48 . . 46 GLU H . 27199 1 114 . 1 1 46 46 GLU N N 15 122.732 0.053 . 1 . . 49 . . 46 GLU N . 27199 1 115 . 1 1 47 47 GLU H H 1 8.122 0.012 . 1 . . 111 . . 47 GLU H . 27199 1 116 . 1 1 47 47 GLU N N 15 120.147 0.09 . 1 . . 112 . . 47 GLU N . 27199 1 117 . 1 1 49 49 LYS H H 1 9.273 0.016 . 1 . . 157 . . 49 LYS H . 27199 1 118 . 1 1 49 49 LYS HA H 1 4.014 0.006 . 1 . . 197 . . 49 LYS HA . 27199 1 119 . 1 1 49 49 LYS N N 15 126.844 0.021 . 1 . . 158 . . 49 LYS N . 27199 1 120 . 1 1 50 50 GLU H H 1 7.546 0.016 . 1 . . 95 . . 50 GLU H . 27199 1 121 . 1 1 50 50 GLU HA H 1 4.571 . . 1 . . 198 . . 50 GLU HA . 27199 1 122 . 1 1 50 50 GLU N N 15 118.023 0.023 . 1 . . 96 . . 50 GLU N . 27199 1 123 . 1 1 51 51 GLN H H 1 9.136 0.016 . 1 . . 70 . . 51 GLN H . 27199 1 124 . 1 1 51 51 GLN HE21 H 1 7.907 0.009 . 1 . . 14 . . 51 GLN HE21 . 27199 1 125 . 1 1 51 51 GLN HE22 H 1 7.008 0.011 . 1 . . 97 . . 51 GLN HE22 . 27199 1 126 . 1 1 51 51 GLN N N 15 125.746 0.048 . 1 . . 71 . . 51 GLN N . 27199 1 127 . 1 1 51 51 GLN NE2 N 15 114.154 0.014 . 1 . . 98 . . 51 GLN NE2 . 27199 1 128 . 1 1 52 52 GLU H H 1 9.409 0.014 . 1 . . 154 . . 52 GLU H . 27199 1 129 . 1 1 52 52 GLU HA H 1 4.151 0.005 . 1 . . 196 . . 52 GLU HA . 27199 1 130 . 1 1 52 52 GLU N N 15 116.640 0.085 . 1 . . 141 . . 52 GLU N . 27199 1 131 . 1 1 53 53 VAL H H 1 7.154 0.016 . 1 . . 152 . . 53 VAL H . 27199 1 132 . 1 1 53 53 VAL HA H 1 3.733 0.009 . 1 . . 195 . . 53 VAL HA . 27199 1 133 . 1 1 53 53 VAL N N 15 118.484 0.038 . 1 . . 153 . . 53 VAL N . 27199 1 134 . 1 1 54 54 VAL H H 1 7.155 0.017 . 1 . . 150 . . 54 VAL H . 27199 1 135 . 1 1 54 54 VAL HA H 1 3.702 0.001 . 1 . . 200 . . 54 VAL HA . 27199 1 136 . 1 1 54 54 VAL N N 15 119.475 0.059 . 1 . . 151 . . 54 VAL N . 27199 1 137 . 1 1 55 55 ASP H H 1 8.588 0.01 . 1 . . 58 . . 55 ASP H . 27199 1 138 . 1 1 55 55 ASP HA H 1 4.126 . . 1 . . 199 . . 55 ASP HA . 27199 1 139 . 1 1 55 55 ASP N N 15 121.352 0.023 . 1 . . 59 . . 55 ASP N . 27199 1 140 . 1 1 56 56 LYS H H 1 7.535 0.011 . 1 . . 5 . . 56 LYS H . 27199 1 141 . 1 1 56 56 LYS N N 15 120.601 0.013 . 1 . . 6 . . 56 LYS N . 27199 1 142 . 1 1 57 57 VAL H H 1 8.205 0.008 . 1 . . 201 . . 57 VAL H . 27199 1 143 . 1 1 57 57 VAL N N 15 121.517 0.059 . 1 . . 202 . . 57 VAL N . 27199 1 144 . 1 1 58 58 MET H H 1 8.430 0.022 . 1 . . 107 . . 58 MET H . 27199 1 145 . 1 1 58 58 MET N N 15 118.204 0.046 . 1 . . 108 . . 58 MET N . 27199 1 146 . 1 1 59 59 GLU H H 1 8.073 0.009 . 1 . . 24 . . 59 GLU H . 27199 1 147 . 1 1 59 59 GLU N N 15 117.537 0.01 . 1 . . 25 . . 59 GLU N . 27199 1 148 . 1 1 60 60 THR H H 1 7.789 0.021 . 1 . . 162 . . 60 THR H . 27199 1 149 . 1 1 60 60 THR N N 15 112.820 0.011 . 1 . . 161 . . 60 THR N . 27199 1 150 . 1 1 61 61 LEU H H 1 7.600 0.013 . 1 . . 125 . . 61 LEU H . 27199 1 151 . 1 1 61 61 LEU N N 15 119.077 0.009 . 1 . . 126 . . 61 LEU N . 27199 1 152 . 1 1 62 62 ASP H H 1 7.947 0.014 . 1 . . 32 . . 62 ASP H . 27199 1 153 . 1 1 62 62 ASP N N 15 117.408 0.014 . 1 . . 33 . . 62 ASP N . 27199 1 154 . 1 1 63 63 ASN H H 1 8.945 0.012 . 1 . . 17 . . 63 ASN H . 27199 1 155 . 1 1 63 63 ASN N N 15 127.190 0.011 . 1 . . 18 . . 63 ASN N . 27199 1 156 . 1 1 64 64 ASP H H 1 8.240 0.013 . 1 . . 64 . . 64 ASP H . 27199 1 157 . 1 1 64 64 ASP N N 15 116.148 0.017 . 1 . . 65 . . 64 ASP N . 27199 1 158 . 1 1 65 65 GLY H H 1 7.644 0.011 . 1 . . 129 . . 65 GLY H . 27199 1 159 . 1 1 65 65 GLY N N 15 108.959 0.02 . 1 . . 130 . . 65 GLY N . 27199 1 160 . 1 1 66 66 ASP H H 1 8.325 0.007 . 1 . . 66 . . 66 ASP H . 27199 1 161 . 1 1 66 66 ASP N N 15 120.509 0.016 . 1 . . 67 . . 66 ASP N . 27199 1 162 . 1 1 67 67 GLY H H 1 10.213 0.015 . 1 . . 115 . . 67 GLY H . 27199 1 163 . 1 1 67 67 GLY HA2 H 1 4.009 . . 2 . . 167 . . 67 GLY HA2 . 27199 1 164 . 1 1 67 67 GLY HA3 H 1 4.087 . . 2 . . 168 . . 67 GLY HA3 . 27199 1 165 . 1 1 67 67 GLY N N 15 113.500 0.022 . 1 . . 116 . . 67 GLY N . 27199 1 166 . 1 1 68 68 GLU H H 1 7.907 0.009 . 1 . . 92 . . 68 GLU H . 27199 1 167 . 1 1 68 68 GLU N N 15 118.275 0.022 . 1 . . 93 . . 68 GLU N . 27199 1 168 . 1 1 69 69 CYS H H 1 9.473 0.024 . 1 . . 86 . . 69 CYS H . 27199 1 169 . 1 1 69 69 CYS N N 15 124.345 0.032 . 1 . . 87 . . 69 CYS N . 27199 1 170 . 1 1 70 70 ASP H H 1 9.855 0.011 . 1 . . 101 . . 70 ASP H . 27199 1 171 . 1 1 70 70 ASP N N 15 114.742 12.236 . 1 . . 102 . . 70 ASP N . 27199 1 172 . 1 1 71 71 PHE H H 1 9.095 0.012 . 1 . . 56 . . 71 PHE H . 27199 1 173 . 1 1 71 71 PHE N N 15 118.889 0.007 . 1 . . 57 . . 71 PHE N . 27199 1 174 . 1 1 72 72 GLN H H 1 8.069 0.008 . 1 . . 68 . . 72 GLN H . 27199 1 175 . 1 1 72 72 GLN HE21 H 1 6.972 0.013 . 1 . . 12 . . 72 GLN HE21 . 27199 1 176 . 1 1 72 72 GLN HE22 H 1 7.708 0.011 . 1 . . 94 . . 72 GLN HE22 . 27199 1 177 . 1 1 72 72 GLN N N 15 118.904 0.029 . 1 . . 69 . . 72 GLN N . 27199 1 178 . 1 1 72 72 GLN NE2 N 15 112.924 0.033 . 1 . . 13 . . 72 GLN NE2 . 27199 1 179 . 1 1 73 73 GLU H H 1 9.086 0.011 . 1 . . 76 . . 73 GLU H . 27199 1 180 . 1 1 73 73 GLU N N 15 122.739 0.009 . 1 . . 77 . . 73 GLU N . 27199 1 181 . 1 1 74 74 PHE H H 1 8.849 0.011 . 1 . . 22 . . 74 PHE H . 27199 1 182 . 1 1 74 74 PHE N N 15 123.129 0.018 . 1 . . 23 . . 74 PHE N . 27199 1 183 . 1 1 75 75 MET H H 1 8.214 0.01 . 1 . . 44 . . 75 MET H . 27199 1 184 . 1 1 75 75 MET N N 15 119.209 0.022 . 1 . . 45 . . 75 MET N . 27199 1 185 . 1 1 76 76 ALA H H 1 7.447 0.011 . 1 . . 82 . . 76 ALA H . 27199 1 186 . 1 1 76 76 ALA HA H 1 4.104 . . 1 . . 203 . . 76 ALA HA . 27199 1 187 . 1 1 76 76 ALA N N 15 122.611 0.036 . 1 . . 83 . . 76 ALA N . 27199 1 188 . 1 1 77 77 PHE H H 1 7.665 0.011 . 1 . . 1 . . 77 PHE H . 27199 1 189 . 1 1 77 77 PHE N N 15 122.244 0.02 . 1 . . 2 . . 77 PHE N . 27199 1 190 . 1 1 78 78 VAL H H 1 8.566 0.021 . 1 . . 103 . . 78 VAL H . 27199 1 191 . 1 1 78 78 VAL N N 15 120.146 0.001 . 1 . . 104 . . 78 VAL N . 27199 1 192 . 1 1 79 79 ALA H H 1 8.172 0.009 . 1 . . 113 . . 79 ALA H . 27199 1 193 . 1 1 79 79 ALA N N 15 123.703 0.039 . 1 . . 114 . . 79 ALA N . 27199 1 194 . 1 1 80 80 MET H H 1 7.796 0.007 . 1 . . 119 . . 80 MET H . 27199 1 195 . 1 1 80 80 MET N N 15 120.300 0.013 . 1 . . 120 . . 80 MET N . 27199 1 196 . 1 1 81 81 VAL H H 1 8.325 0.005 . 1 . . 226 . . 81 VAL H . 27199 1 197 . 1 1 81 81 VAL N N 15 120.477 0.024 . 1 . . 227 . . 81 VAL N . 27199 1 198 . 1 1 83 83 THR H H 1 7.773 . . 1 . . 90 . . 83 THR H . 27199 1 199 . 1 1 83 83 THR N N 15 114.104 . . 1 . . 91 . . 83 THR N . 27199 1 200 . 1 1 84 84 ALA H H 1 7.487 0.014 . 1 . . 148 . . 84 ALA H . 27199 1 201 . 1 1 84 84 ALA HA H 1 4.296 . . 1 . . 204 . . 84 ALA HA . 27199 1 202 . 1 1 84 84 ALA N N 15 122.171 0.01 . 1 . . 149 . . 84 ALA N . 27199 1 203 . 1 1 85 85 CYS H H 1 7.675 0.017 . 1 . . 155 . . 85 CYS H . 27199 1 204 . 1 1 85 85 CYS N N 15 116.643 0.044 . 1 . . 156 . . 85 CYS N . 27199 1 205 . 1 1 86 86 HIS H H 1 8.252 0.001 . 1 . . 10 . . 86 HIS H . 27199 1 206 . 1 1 86 86 HIS N N 15 121.589 0.014 . 1 . . 11 . . 86 HIS N . 27199 1 207 . 1 1 87 87 GLU H H 1 10.332 0.031 . 1 . . 214 . . 87 GLU H . 27199 1 208 . 1 1 87 87 GLU N N 15 120.924 0.09 . 1 . . 215 . . 87 GLU N . 27199 1 209 . 1 1 88 88 PHE H H 1 7.719 . . 1 . . 72 . . 88 PHE H . 27199 1 210 . 1 1 88 88 PHE N N 15 117.748 . . 1 . . 73 . . 88 PHE N . 27199 1 211 . 1 1 89 89 PHE H H 1 7.716 0.013 . 1 . . 109 . . 89 PHE H . 27199 1 212 . 1 1 89 89 PHE N N 15 118.403 0.028 . 1 . . 110 . . 89 PHE N . 27199 1 213 . 1 1 90 90 GLU H H 1 7.993 0.013 . 1 . . 54 . . 90 GLU H . 27199 1 214 . 1 1 90 90 GLU N N 15 120.915 0.108 . 1 . . 55 . . 90 GLU N . 27199 1 215 . 1 1 91 91 HIS H H 1 8.332 . . 1 . . 230 . . 91 HIS H . 27199 1 216 . 1 1 91 91 HIS N N 15 120.579 . . 1 . . 231 . . 91 HIS N . 27199 1 217 . 1 1 92 92 GLU H H 1 8.240 0.011 . 1 . . 99 . . 92 GLU H . 27199 1 218 . 1 1 92 92 GLU N N 15 127.579 0.012 . 1 . . 100 . . 92 GLU N . 27199 1 stop_ save_