data_51796 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51796 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments of human S100A6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-23 _Entry.Accession_date 2023-01-23 _Entry.Last_release_date 2023-01-23 _Entry.Original_release_date 2023-01-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Aman Shihora . . . 0000-0002-4635-3480 51796 2 Ruben Elias . . . 0000-0002-6702-052X 51796 3 Lalit Deshmukh . . . 0000-0001-6126-1560 51796 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51796 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 240 51796 '15N chemical shifts' 76 51796 '1H chemical shifts' 76 51796 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 2 . . 2023-08-03 2023-01-23 update BMRB 'update entry citation' 51796 1 . . 2023-07-10 2023-01-23 original author 'original release' 51796 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51795 'N-terminal portion of Annexin A11-PRD(residues 2-52)' 51796 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51796 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37433222 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; ALS Variants of Annexin A11's Proline-Rich Domain Impair Its S100A6-Mediated Fibril Dissolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 14 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 2583 _Citation.Page_last 2589 _Citation.Year 2023 _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 Aman Shihora . . . . 51796 1 2 Ruben Elias . . . . 51796 1 3 R. Hammond . . . . 51796 1 4 Rodolfo Ghirlando . . . . 51796 1 5 Lalit Deshmukh . . . . 51796 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Intrinsically disordered regions, Amyloids, Phase separation' 51796 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51796 _Assembly.ID 1 _Assembly.Name 'human S100A6' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 S100A6 1 $entity_1 . . yes native no no . . . 51796 1 2 'CA, ion 1' 2 $entity_CA . . no native no no . . . 51796 1 3 'CA, ion 2' 2 $entity_CA . . no native no no . . . 51796 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51796 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MACPLDQAIGLLVAIFHKYS GREGDKHTLSKKELKELIQK ELTIGSKLQDAEIARLMEDL DRNKDQEVNFQEYVTFLGAL ALIYNEALKG ; _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state reduced _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 yes UNP P06703 . 'Protein S100-A6' . . . . . . . . . . . . . . 51796 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 . 51796 1 2 . ALA . 51796 1 3 . CYS . 51796 1 4 . PRO . 51796 1 5 . LEU . 51796 1 6 . ASP . 51796 1 7 . GLN . 51796 1 8 . ALA . 51796 1 9 . ILE . 51796 1 10 . GLY . 51796 1 11 . LEU . 51796 1 12 . LEU . 51796 1 13 . VAL . 51796 1 14 . ALA . 51796 1 15 . ILE . 51796 1 16 . PHE . 51796 1 17 . HIS . 51796 1 18 . LYS . 51796 1 19 . TYR . 51796 1 20 . SER . 51796 1 21 . GLY . 51796 1 22 . ARG . 51796 1 23 . GLU . 51796 1 24 . GLY . 51796 1 25 . ASP . 51796 1 26 . LYS . 51796 1 27 . HIS . 51796 1 28 . THR . 51796 1 29 . LEU . 51796 1 30 . SER . 51796 1 31 . LYS . 51796 1 32 . LYS . 51796 1 33 . GLU . 51796 1 34 . LEU . 51796 1 35 . LYS . 51796 1 36 . GLU . 51796 1 37 . LEU . 51796 1 38 . ILE . 51796 1 39 . GLN . 51796 1 40 . LYS . 51796 1 41 . GLU . 51796 1 42 . LEU . 51796 1 43 . THR . 51796 1 44 . ILE . 51796 1 45 . GLY . 51796 1 46 . SER . 51796 1 47 . LYS . 51796 1 48 . LEU . 51796 1 49 . GLN . 51796 1 50 . ASP . 51796 1 51 . ALA . 51796 1 52 . GLU . 51796 1 53 . ILE . 51796 1 54 . ALA . 51796 1 55 . ARG . 51796 1 56 . LEU . 51796 1 57 . MET . 51796 1 58 . GLU . 51796 1 59 . ASP . 51796 1 60 . LEU . 51796 1 61 . ASP . 51796 1 62 . ARG . 51796 1 63 . ASN . 51796 1 64 . LYS . 51796 1 65 . ASP . 51796 1 66 . GLN . 51796 1 67 . GLU . 51796 1 68 . VAL . 51796 1 69 . ASN . 51796 1 70 . PHE . 51796 1 71 . GLN . 51796 1 72 . GLU . 51796 1 73 . TYR . 51796 1 74 . VAL . 51796 1 75 . THR . 51796 1 76 . PHE . 51796 1 77 . LEU . 51796 1 78 . GLY . 51796 1 79 . ALA . 51796 1 80 . LEU . 51796 1 81 . ALA . 51796 1 82 . LEU . 51796 1 83 . ILE . 51796 1 84 . TYR . 51796 1 85 . ASN . 51796 1 86 . GLU . 51796 1 87 . ALA . 51796 1 88 . LEU . 51796 1 89 . LYS . 51796 1 90 . GLY . 51796 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 51796 1 . ALA 2 2 51796 1 . CYS 3 3 51796 1 . PRO 4 4 51796 1 . LEU 5 5 51796 1 . ASP 6 6 51796 1 . GLN 7 7 51796 1 . ALA 8 8 51796 1 . ILE 9 9 51796 1 . GLY 10 10 51796 1 . LEU 11 11 51796 1 . LEU 12 12 51796 1 . VAL 13 13 51796 1 . ALA 14 14 51796 1 . ILE 15 15 51796 1 . PHE 16 16 51796 1 . HIS 17 17 51796 1 . LYS 18 18 51796 1 . TYR 19 19 51796 1 . SER 20 20 51796 1 . GLY 21 21 51796 1 . ARG 22 22 51796 1 . GLU 23 23 51796 1 . GLY 24 24 51796 1 . ASP 25 25 51796 1 . LYS 26 26 51796 1 . HIS 27 27 51796 1 . THR 28 28 51796 1 . LEU 29 29 51796 1 . SER 30 30 51796 1 . LYS 31 31 51796 1 . LYS 32 32 51796 1 . GLU 33 33 51796 1 . LEU 34 34 51796 1 . LYS 35 35 51796 1 . GLU 36 36 51796 1 . LEU 37 37 51796 1 . ILE 38 38 51796 1 . GLN 39 39 51796 1 . LYS 40 40 51796 1 . GLU 41 41 51796 1 . LEU 42 42 51796 1 . THR 43 43 51796 1 . ILE 44 44 51796 1 . GLY 45 45 51796 1 . SER 46 46 51796 1 . LYS 47 47 51796 1 . LEU 48 48 51796 1 . GLN 49 49 51796 1 . ASP 50 50 51796 1 . ALA 51 51 51796 1 . GLU 52 52 51796 1 . ILE 53 53 51796 1 . ALA 54 54 51796 1 . ARG 55 55 51796 1 . LEU 56 56 51796 1 . MET 57 57 51796 1 . GLU 58 58 51796 1 . ASP 59 59 51796 1 . LEU 60 60 51796 1 . ASP 61 61 51796 1 . ARG 62 62 51796 1 . ASN 63 63 51796 1 . LYS 64 64 51796 1 . ASP 65 65 51796 1 . GLN 66 66 51796 1 . GLU 67 67 51796 1 . VAL 68 68 51796 1 . ASN 69 69 51796 1 . PHE 70 70 51796 1 . GLN 71 71 51796 1 . GLU 72 72 51796 1 . TYR 73 73 51796 1 . VAL 74 74 51796 1 . THR 75 75 51796 1 . PHE 76 76 51796 1 . LEU 77 77 51796 1 . GLY 78 78 51796 1 . ALA 79 79 51796 1 . LEU 80 80 51796 1 . ALA 81 81 51796 1 . LEU 82 82 51796 1 . ILE 83 83 51796 1 . TYR 84 84 51796 1 . ASN 85 85 51796 1 . GLU 86 86 51796 1 . ALA 87 87 51796 1 . LEU 88 88 51796 1 . LYS 89 89 51796 1 . GLY 90 90 51796 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 51796 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 51796 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 51796 2 CA 'Three letter code' 51796 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 51796 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51796 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51796 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51796 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET11a . . . 51796 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 51796 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 51796 CA InChI=1S/Ca/q+2 InChI InChI 1.03 51796 CA [Ca++] SMILES CACTVS 3.341 51796 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 51796 CA [Ca+2] SMILES ACDLabs 10.04 51796 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 51796 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51796 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 51796 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51796 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51796 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51796 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 S100A6(calcyclin) '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51796 1 2 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 51796 1 3 calcium 'natural abundance' . . . . . . 5 . . mM . . . . 51796 1 4 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51796 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51796 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 51796 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'conditions 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 51796 1 pH 7 . pH 51796 1 pressure 1 . atm 51796 1 temperature 303 . K 51796 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51796 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51796 1 'data analysis' . 51796 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51796 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker-800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51796 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Bruker-600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51796 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51796 1 2 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51796 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51796 1 4 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51796 1 5 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51796 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51796 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect . . . . . . 51796 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51796 1 N 15 water protons . . . . ppm 4.7 na indirect . . . . . . 51796 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51796 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HN(CA)CO' . . . 51796 1 3 '3D HNCACB' . . . 51796 1 4 '3D C(CO)NH' . . . 51796 1 5 '2D 1H-15N TROSY' . . . 51796 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51796 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 6 6 ASP CB C 13 41.354 0.000 . 1 . . . . . 6 ASP CB . 51796 1 2 . 1 . 1 7 7 GLN H H 1 7.975 0.000 . 1 . . . . . 7 GLN H . 51796 1 3 . 1 . 1 7 7 GLN C C 13 178.678 0.000 . 1 . . . . . 7 GLN C . 51796 1 4 . 1 . 1 7 7 GLN CA C 13 58.797 0.000 . 1 . . . . . 7 GLN CA . 51796 1 5 . 1 . 1 7 7 GLN CB C 13 28.371 0.000 . 1 . . . . . 7 GLN CB . 51796 1 6 . 1 . 1 7 7 GLN N N 15 119.414 0.000 . 1 . . . . . 7 GLN N . 51796 1 7 . 1 . 1 8 8 ALA H H 1 8.012 0.000 . 1 . . . . . 8 ALA H . 51796 1 8 . 1 . 1 8 8 ALA C C 13 179.091 0.000 . 1 . . . . . 8 ALA C . 51796 1 9 . 1 . 1 8 8 ALA CA C 13 55.335 0.000 . 1 . . . . . 8 ALA CA . 51796 1 10 . 1 . 1 8 8 ALA CB C 13 18.051 0.000 . 1 . . . . . 8 ALA CB . 51796 1 11 . 1 . 1 8 8 ALA N N 15 124.019 0.000 . 1 . . . . . 8 ALA N . 51796 1 12 . 1 . 1 9 9 ILE H H 1 8.050 0.000 . 1 . . . . . 9 ILE H . 51796 1 13 . 1 . 1 9 9 ILE C C 13 177.959 0.000 . 1 . . . . . 9 ILE C . 51796 1 14 . 1 . 1 9 9 ILE CA C 13 63.924 0.000 . 1 . . . . . 9 ILE CA . 51796 1 15 . 1 . 1 9 9 ILE CB C 13 36.094 0.000 . 1 . . . . . 9 ILE CB . 51796 1 16 . 1 . 1 9 9 ILE N N 15 117.900 0.000 . 1 . . . . . 9 ILE N . 51796 1 17 . 1 . 1 10 10 GLY H H 1 8.078 0.000 . 1 . . . . . 10 GLY H . 51796 1 18 . 1 . 1 10 10 GLY C C 13 176.628 0.000 . 1 . . . . . 10 GLY C . 51796 1 19 . 1 . 1 10 10 GLY CA C 13 47.013 0.000 . 1 . . . . . 10 GLY CA . 51796 1 20 . 1 . 1 10 10 GLY N N 15 106.546 0.000 . 1 . . . . . 10 GLY N . 51796 1 21 . 1 . 1 11 11 LEU H H 1 7.733 0.000 . 1 . . . . . 11 LEU H . 51796 1 22 . 1 . 1 11 11 LEU C C 13 178.545 0.000 . 1 . . . . . 11 LEU C . 51796 1 23 . 1 . 1 11 11 LEU CA C 13 57.998 0.000 . 1 . . . . . 11 LEU CA . 51796 1 24 . 1 . 1 11 11 LEU CB C 13 41.620 0.000 . 1 . . . . . 11 LEU CB . 51796 1 25 . 1 . 1 11 11 LEU N N 15 124.970 0.000 . 1 . . . . . 11 LEU N . 51796 1 26 . 1 . 1 12 12 LEU H H 1 7.805 0.000 . 1 . . . . . 12 LEU H . 51796 1 27 . 1 . 1 12 12 LEU C C 13 181.048 0.000 . 1 . . . . . 12 LEU C . 51796 1 28 . 1 . 1 12 12 LEU CA C 13 58.464 0.000 . 1 . . . . . 12 LEU CA . 51796 1 29 . 1 . 1 12 12 LEU CB C 13 40.821 0.000 . 1 . . . . . 12 LEU CB . 51796 1 30 . 1 . 1 12 12 LEU N N 15 118.885 0.000 . 1 . . . . . 12 LEU N . 51796 1 31 . 1 . 1 13 13 VAL H H 1 8.220 0.000 . 1 . . . . . 13 VAL H . 51796 1 32 . 1 . 1 13 13 VAL C C 13 177.014 0.000 . 1 . . . . . 13 VAL C . 51796 1 33 . 1 . 1 13 13 VAL CA C 13 67.186 0.000 . 1 . . . . . 13 VAL CA . 51796 1 34 . 1 . 1 13 13 VAL CB C 13 32.166 0.000 . 1 . . . . . 13 VAL CB . 51796 1 35 . 1 . 1 13 13 VAL N N 15 121.648 0.000 . 1 . . . . . 13 VAL N . 51796 1 36 . 1 . 1 14 14 ALA H H 1 8.376 0.000 . 1 . . . . . 14 ALA H . 51796 1 37 . 1 . 1 14 14 ALA C C 13 181.741 0.000 . 1 . . . . . 14 ALA C . 51796 1 38 . 1 . 1 14 14 ALA CA C 13 55.468 0.000 . 1 . . . . . 14 ALA CA . 51796 1 39 . 1 . 1 14 14 ALA CB C 13 18.117 0.000 . 1 . . . . . 14 ALA CB . 51796 1 40 . 1 . 1 14 14 ALA N N 15 123.467 0.000 . 1 . . . . . 14 ALA N . 51796 1 41 . 1 . 1 15 15 ILE H H 1 8.428 0.000 . 1 . . . . . 15 ILE H . 51796 1 42 . 1 . 1 15 15 ILE C C 13 176.508 0.000 . 1 . . . . . 15 ILE C . 51796 1 43 . 1 . 1 15 15 ILE CA C 13 65.389 0.000 . 1 . . . . . 15 ILE CA . 51796 1 44 . 1 . 1 15 15 ILE CB C 13 37.359 0.000 . 1 . . . . . 15 ILE CB . 51796 1 45 . 1 . 1 15 15 ILE N N 15 119.337 0.000 . 1 . . . . . 15 ILE N . 51796 1 46 . 1 . 1 16 16 PHE H H 1 6.928 0.000 . 1 . . . . . 16 PHE H . 51796 1 47 . 1 . 1 16 16 PHE C C 13 177.187 0.000 . 1 . . . . . 16 PHE C . 51796 1 48 . 1 . 1 16 16 PHE CA C 13 62.792 0.000 . 1 . . . . . 16 PHE CA . 51796 1 49 . 1 . 1 16 16 PHE CB C 13 38.757 0.000 . 1 . . . . . 16 PHE CB . 51796 1 50 . 1 . 1 16 16 PHE N N 15 119.456 0.000 . 1 . . . . . 16 PHE N . 51796 1 51 . 1 . 1 17 17 HIS H H 1 7.331 0.000 . 1 . . . . . 17 HIS H . 51796 1 52 . 1 . 1 17 17 HIS C C 13 177.347 0.000 . 1 . . . . . 17 HIS C . 51796 1 53 . 1 . 1 17 17 HIS CA C 13 58.065 0.000 . 1 . . . . . 17 HIS CA . 51796 1 54 . 1 . 1 17 17 HIS CB C 13 30.701 0.000 . 1 . . . . . 17 HIS CB . 51796 1 55 . 1 . 1 17 17 HIS N N 15 116.515 0.000 . 1 . . . . . 17 HIS N . 51796 1 56 . 1 . 1 18 18 LYS H H 1 8.007 0.000 . 1 . . . . . 18 LYS H . 51796 1 57 . 1 . 1 18 18 LYS C C 13 177.414 0.000 . 1 . . . . . 18 LYS C . 51796 1 58 . 1 . 1 18 18 LYS CA C 13 58.731 0.000 . 1 . . . . . 18 LYS CA . 51796 1 59 . 1 . 1 18 18 LYS CB C 13 32.432 0.000 . 1 . . . . . 18 LYS CB . 51796 1 60 . 1 . 1 18 18 LYS N N 15 123.055 0.000 . 1 . . . . . 18 LYS N . 51796 1 61 . 1 . 1 19 19 TYR H H 1 6.868 0.000 . 1 . . . . . 19 TYR H . 51796 1 62 . 1 . 1 19 19 TYR C C 13 175.976 0.000 . 1 . . . . . 19 TYR C . 51796 1 63 . 1 . 1 19 19 TYR CA C 13 60.062 0.000 . 1 . . . . . 19 TYR CA . 51796 1 64 . 1 . 1 19 19 TYR CB C 13 40.488 0.000 . 1 . . . . . 19 TYR CB . 51796 1 65 . 1 . 1 19 19 TYR N N 15 115.031 0.000 . 1 . . . . . 19 TYR N . 51796 1 66 . 1 . 1 20 20 SER C C 13 177.294 0.000 . 1 . . . . . 20 SER C . 51796 1 67 . 1 . 1 20 20 SER CA C 13 61.660 0.000 . 1 . . . . . 20 SER CA . 51796 1 68 . 1 . 1 21 21 GLY H H 1 7.643 0.000 . 1 . . . . . 21 GLY H . 51796 1 69 . 1 . 1 21 21 GLY C C 13 173.699 0.000 . 1 . . . . . 21 GLY C . 51796 1 70 . 1 . 1 21 21 GLY CA C 13 45.548 0.000 . 1 . . . . . 21 GLY CA . 51796 1 71 . 1 . 1 21 21 GLY N N 15 111.944 0.000 . 1 . . . . . 21 GLY N . 51796 1 72 . 1 . 1 22 22 ARG H H 1 7.224 0.000 . 1 . . . . . 22 ARG H . 51796 1 73 . 1 . 1 22 22 ARG C C 13 177.081 0.000 . 1 . . . . . 22 ARG C . 51796 1 74 . 1 . 1 22 22 ARG CA C 13 59.596 0.000 . 1 . . . . . 22 ARG CA . 51796 1 75 . 1 . 1 22 22 ARG CB C 13 30.102 0.000 . 1 . . . . . 22 ARG CB . 51796 1 76 . 1 . 1 22 22 ARG N N 15 123.029 0.000 . 1 . . . . . 22 ARG N . 51796 1 77 . 1 . 1 23 23 GLU H H 1 9.482 0.000 . 1 . . . . . 23 GLU H . 51796 1 78 . 1 . 1 23 23 GLU C C 13 175.909 0.000 . 1 . . . . . 23 GLU C . 51796 1 79 . 1 . 1 23 23 GLU CA C 13 54.270 0.000 . 1 . . . . . 23 GLU CA . 51796 1 80 . 1 . 1 23 23 GLU CB C 13 32.831 0.000 . 1 . . . . . 23 GLU CB . 51796 1 81 . 1 . 1 23 23 GLU N N 15 117.076 0.000 . 1 . . . . . 23 GLU N . 51796 1 82 . 1 . 1 24 24 GLY C C 13 173.353 0.000 . 1 . . . . . 24 GLY C . 51796 1 83 . 1 . 1 24 24 GLY CA C 13 45.718 0.000 . 1 . . . . . 24 GLY CA . 51796 1 84 . 1 . 1 25 25 ASP H H 1 8.133 0.000 . 1 . . . . . 25 ASP H . 51796 1 85 . 1 . 1 25 25 ASP C C 13 179.624 0.000 . 1 . . . . . 25 ASP C . 51796 1 86 . 1 . 1 25 25 ASP CA C 13 55.103 0.000 . 1 . . . . . 25 ASP CA . 51796 1 87 . 1 . 1 25 25 ASP CB C 13 41.460 0.000 . 1 . . . . . 25 ASP CB . 51796 1 88 . 1 . 1 25 25 ASP N N 15 126.653 0.000 . 1 . . . . . 25 ASP N . 51796 1 89 . 1 . 1 26 26 LYS C C 13 176.761 0.000 . 1 . . . . . 26 LYS C . 51796 1 90 . 1 . 1 26 26 LYS CA C 13 57.998 0.000 . 1 . . . . . 26 LYS CA . 51796 1 91 . 1 . 1 26 26 LYS CB C 13 30.634 0.000 . 1 . . . . . 26 LYS CB . 51796 1 92 . 1 . 1 27 27 HIS H H 1 9.611 0.000 . 1 . . . . . 27 HIS H . 51796 1 93 . 1 . 1 27 27 HIS C C 13 174.178 0.000 . 1 . . . . . 27 HIS C . 51796 1 94 . 1 . 1 27 27 HIS CA C 13 55.602 0.000 . 1 . . . . . 27 HIS CA . 51796 1 95 . 1 . 1 27 27 HIS CB C 13 31.167 0.000 . 1 . . . . . 27 HIS CB . 51796 1 96 . 1 . 1 27 27 HIS N N 15 119.349 0.000 . 1 . . . . . 27 HIS N . 51796 1 97 . 1 . 1 28 28 THR H H 1 7.208 0.000 . 1 . . . . . 28 THR H . 51796 1 98 . 1 . 1 28 28 THR C C 13 173.047 0.000 . 1 . . . . . 28 THR C . 51796 1 99 . 1 . 1 28 28 THR CA C 13 60.129 0.000 . 1 . . . . . 28 THR CA . 51796 1 100 . 1 . 1 28 28 THR CB C 13 72.446 0.000 . 1 . . . . . 28 THR CB . 51796 1 101 . 1 . 1 28 28 THR N N 15 107.820 0.000 . 1 . . . . . 28 THR N . 51796 1 102 . 1 . 1 29 29 LEU H H 1 9.304 0.000 . 1 . . . . . 29 LEU H . 51796 1 103 . 1 . 1 29 29 LEU C C 13 176.388 0.000 . 1 . . . . . 29 LEU C . 51796 1 104 . 1 . 1 29 29 LEU CA C 13 52.472 0.000 . 1 . . . . . 29 LEU CA . 51796 1 105 . 1 . 1 29 29 LEU CB C 13 43.684 0.000 . 1 . . . . . 29 LEU CB . 51796 1 106 . 1 . 1 29 29 LEU N N 15 125.851 0.000 . 1 . . . . . 29 LEU N . 51796 1 107 . 1 . 1 30 30 SER H H 1 10.306 0.000 . 1 . . . . . 30 SER H . 51796 1 108 . 1 . 1 30 30 SER C C 13 174.165 0.000 . 1 . . . . . 30 SER C . 51796 1 109 . 1 . 1 30 30 SER CA C 13 56.600 0.000 . 1 . . . . . 30 SER CA . 51796 1 110 . 1 . 1 30 30 SER CB C 13 65.256 0.000 . 1 . . . . . 30 SER CB . 51796 1 111 . 1 . 1 30 30 SER N N 15 125.537 0.000 . 1 . . . . . 30 SER N . 51796 1 112 . 1 . 1 31 31 LYS H H 1 8.636 0.000 . 1 . . . . . 31 LYS H . 51796 1 113 . 1 . 1 31 31 LYS C C 13 178.825 0.000 . 1 . . . . . 31 LYS C . 51796 1 114 . 1 . 1 31 31 LYS CA C 13 59.663 0.000 . 1 . . . . . 31 LYS CA . 51796 1 115 . 1 . 1 31 31 LYS CB C 13 31.766 0.000 . 1 . . . . . 31 LYS CB . 51796 1 116 . 1 . 1 31 31 LYS N N 15 120.553 0.000 . 1 . . . . . 31 LYS N . 51796 1 117 . 1 . 1 32 32 LYS H H 1 7.805 0.000 . 1 . . . . . 32 LYS H . 51796 1 118 . 1 . 1 32 32 LYS C C 13 179.504 0.000 . 1 . . . . . 32 LYS C . 51796 1 119 . 1 . 1 32 32 LYS CA C 13 59.663 0.000 . 1 . . . . . 32 LYS CA . 51796 1 120 . 1 . 1 32 32 LYS CB C 13 32.898 0.000 . 1 . . . . . 32 LYS CB . 51796 1 121 . 1 . 1 32 32 LYS N N 15 119.379 0.000 . 1 . . . . . 32 LYS N . 51796 1 122 . 1 . 1 33 33 GLU H H 1 7.436 0.000 . 1 . . . . . 33 GLU H . 51796 1 123 . 1 . 1 33 33 GLU C C 13 177.800 0.000 . 1 . . . . . 33 GLU C . 51796 1 124 . 1 . 1 33 33 GLU CA C 13 58.930 0.000 . 1 . . . . . 33 GLU CA . 51796 1 125 . 1 . 1 33 33 GLU CB C 13 30.967 0.000 . 1 . . . . . 33 GLU CB . 51796 1 126 . 1 . 1 33 33 GLU N N 15 120.972 0.000 . 1 . . . . . 33 GLU N . 51796 1 127 . 1 . 1 34 34 LEU H H 1 8.690 0.000 . 1 . . . . . 34 LEU H . 51796 1 128 . 1 . 1 34 34 LEU C C 13 176.988 0.000 . 1 . . . . . 34 LEU C . 51796 1 129 . 1 . 1 34 34 LEU CA C 13 56.867 0.000 . 1 . . . . . 34 LEU CA . 51796 1 130 . 1 . 1 34 34 LEU CB C 13 41.354 0.000 . 1 . . . . . 34 LEU CB . 51796 1 131 . 1 . 1 34 34 LEU N N 15 118.336 0.000 . 1 . . . . . 34 LEU N . 51796 1 132 . 1 . 1 35 35 LYS H H 1 7.823 0.000 . 1 . . . . . 35 LYS H . 51796 1 133 . 1 . 1 35 35 LYS C C 13 177.307 0.000 . 1 . . . . . 35 LYS C . 51796 1 134 . 1 . 1 35 35 LYS CA C 13 60.528 0.000 . 1 . . . . . 35 LYS CA . 51796 1 135 . 1 . 1 35 35 LYS CB C 13 32.099 0.000 . 1 . . . . . 35 LYS CB . 51796 1 136 . 1 . 1 35 35 LYS N N 15 120.402 0.000 . 1 . . . . . 35 LYS N . 51796 1 137 . 1 . 1 36 36 GLU H H 1 7.094 0.000 . 1 . . . . . 36 GLU H . 51796 1 138 . 1 . 1 36 36 GLU C C 13 176.668 0.000 . 1 . . . . . 36 GLU C . 51796 1 139 . 1 . 1 36 36 GLU CA C 13 59.663 0.000 . 1 . . . . . 36 GLU CA . 51796 1 140 . 1 . 1 36 36 GLU CB C 13 29.103 0.000 . 1 . . . . . 36 GLU CB . 51796 1 141 . 1 . 1 36 36 GLU N N 15 118.236 0.000 . 1 . . . . . 36 GLU N . 51796 1 142 . 1 . 1 37 37 LEU H H 1 7.335 0.000 . 1 . . . . . 37 LEU H . 51796 1 143 . 1 . 1 37 37 LEU C C 13 179.065 0.000 . 1 . . . . . 37 LEU C . 51796 1 144 . 1 . 1 37 37 LEU CA C 13 59.530 0.000 . 1 . . . . . 37 LEU CA . 51796 1 145 . 1 . 1 37 37 LEU CB C 13 42.019 0.000 . 1 . . . . . 37 LEU CB . 51796 1 146 . 1 . 1 37 37 LEU N N 15 122.127 0.000 . 1 . . . . . 37 LEU N . 51796 1 147 . 1 . 1 38 38 ILE H H 1 8.249 0.000 . 1 . . . . . 38 ILE H . 51796 1 148 . 1 . 1 38 38 ILE C C 13 176.961 0.000 . 1 . . . . . 38 ILE C . 51796 1 149 . 1 . 1 38 38 ILE CA C 13 65.256 0.000 . 1 . . . . . 38 ILE CA . 51796 1 150 . 1 . 1 38 38 ILE CB C 13 37.891 0.000 . 1 . . . . . 38 ILE CB . 51796 1 151 . 1 . 1 38 38 ILE N N 15 119.529 0.000 . 1 . . . . . 38 ILE N . 51796 1 152 . 1 . 1 39 39 GLN H H 1 8.108 0.000 . 1 . . . . . 39 GLN H . 51796 1 153 . 1 . 1 39 39 GLN C C 13 178.705 0.000 . 1 . . . . . 39 GLN C . 51796 1 154 . 1 . 1 39 39 GLN CA C 13 59.663 0.000 . 1 . . . . . 39 GLN CA . 51796 1 155 . 1 . 1 39 39 GLN CB C 13 29.036 0.000 . 1 . . . . . 39 GLN CB . 51796 1 156 . 1 . 1 39 39 GLN N N 15 113.690 0.000 . 1 . . . . . 39 GLN N . 51796 1 157 . 1 . 1 40 40 LYS H H 1 8.140 0.000 . 1 . . . . . 40 LYS H . 51796 1 158 . 1 . 1 40 40 LYS C C 13 178.718 0.000 . 1 . . . . . 40 LYS C . 51796 1 159 . 1 . 1 40 40 LYS CA C 13 57.266 0.000 . 1 . . . . . 40 LYS CA . 51796 1 160 . 1 . 1 40 40 LYS CB C 13 34.096 0.000 . 1 . . . . . 40 LYS CB . 51796 1 161 . 1 . 1 40 40 LYS N N 15 116.362 0.000 . 1 . . . . . 40 LYS N . 51796 1 162 . 1 . 1 41 41 GLU H H 1 8.385 0.000 . 1 . . . . . 41 GLU H . 51796 1 163 . 1 . 1 41 41 GLU C C 13 175.470 0.000 . 1 . . . . . 41 GLU C . 51796 1 164 . 1 . 1 41 41 GLU CA C 13 55.535 0.000 . 1 . . . . . 41 GLU CA . 51796 1 165 . 1 . 1 41 41 GLU CB C 13 29.236 0.000 . 1 . . . . . 41 GLU CB . 51796 1 166 . 1 . 1 41 41 GLU N N 15 113.944 0.000 . 1 . . . . . 41 GLU N . 51796 1 167 . 1 . 1 42 42 LEU H H 1 7.061 0.000 . 1 . . . . . 42 LEU H . 51796 1 168 . 1 . 1 42 42 LEU C C 13 178.452 0.000 . 1 . . . . . 42 LEU C . 51796 1 169 . 1 . 1 42 42 LEU CA C 13 52.805 0.000 . 1 . . . . . 42 LEU CA . 51796 1 170 . 1 . 1 42 42 LEU CB C 13 45.082 0.000 . 1 . . . . . 42 LEU CB . 51796 1 171 . 1 . 1 42 42 LEU N N 15 118.218 0.000 . 1 . . . . . 42 LEU N . 51796 1 172 . 1 . 1 44 44 ILE C C 13 177.320 0.000 . 1 . . . . . 44 ILE C . 51796 1 173 . 1 . 1 44 44 ILE CA C 13 62.992 0.000 . 1 . . . . . 44 ILE CA . 51796 1 174 . 1 . 1 44 44 ILE CB C 13 38.491 0.000 . 1 . . . . . 44 ILE CB . 51796 1 175 . 1 . 1 45 45 GLY H H 1 7.762 0.000 . 1 . . . . . 45 GLY H . 51796 1 176 . 1 . 1 45 45 GLY C C 13 175.297 0.000 . 1 . . . . . 45 GLY C . 51796 1 177 . 1 . 1 45 45 GLY CA C 13 47.479 0.000 . 1 . . . . . 45 GLY CA . 51796 1 178 . 1 . 1 45 45 GLY N N 15 109.193 0.000 . 1 . . . . . 45 GLY N . 51796 1 179 . 1 . 1 46 46 SER H H 1 7.707 0.000 . 1 . . . . . 46 SER H . 51796 1 180 . 1 . 1 46 46 SER C C 13 174.764 0.000 . 1 . . . . . 46 SER C . 51796 1 181 . 1 . 1 46 46 SER CA C 13 59.796 0.000 . 1 . . . . . 46 SER CA . 51796 1 182 . 1 . 1 46 46 SER CB C 13 63.192 0.000 . 1 . . . . . 46 SER CB . 51796 1 183 . 1 . 1 46 46 SER N N 15 114.065 0.000 . 1 . . . . . 46 SER N . 51796 1 184 . 1 . 1 47 47 LYS H H 1 7.568 0.000 . 1 . . . . . 47 LYS H . 51796 1 185 . 1 . 1 47 47 LYS C C 13 176.948 0.000 . 1 . . . . . 47 LYS C . 51796 1 186 . 1 . 1 47 47 LYS CA C 13 55.735 0.000 . 1 . . . . . 47 LYS CA . 51796 1 187 . 1 . 1 47 47 LYS CB C 13 33.267 0.000 . 1 . . . . . 47 LYS CB . 51796 1 188 . 1 . 1 47 47 LYS N N 15 120.479 0.000 . 1 . . . . . 47 LYS N . 51796 1 189 . 1 . 1 48 48 LEU H H 1 6.967 0.000 . 1 . . . . . 48 LEU H . 51796 1 190 . 1 . 1 48 48 LEU C C 13 177.054 0.000 . 1 . . . . . 48 LEU C . 51796 1 191 . 1 . 1 48 48 LEU CA C 13 54.803 0.000 . 1 . . . . . 48 LEU CA . 51796 1 192 . 1 . 1 48 48 LEU CB C 13 43.218 0.000 . 1 . . . . . 48 LEU CB . 51796 1 193 . 1 . 1 48 48 LEU N N 15 120.352 0.000 . 1 . . . . . 48 LEU N . 51796 1 194 . 1 . 1 49 49 GLN H H 1 9.097 0.000 . 1 . . . . . 49 GLN H . 51796 1 195 . 1 . 1 49 49 GLN C C 13 177.520 0.000 . 1 . . . . . 49 GLN C . 51796 1 196 . 1 . 1 49 49 GLN CA C 13 54.603 0.000 . 1 . . . . . 49 GLN CA . 51796 1 197 . 1 . 1 49 49 GLN CB C 13 29.436 0.000 . 1 . . . . . 49 GLN CB . 51796 1 198 . 1 . 1 49 49 GLN N N 15 121.797 0.000 . 1 . . . . . 49 GLN N . 51796 1 199 . 1 . 1 51 51 ALA C C 13 180.556 0.000 . 1 . . . . . 51 ALA C . 51796 1 200 . 1 . 1 51 51 ALA CA C 13 55.202 0.000 . 1 . . . . . 51 ALA CA . 51796 1 201 . 1 . 1 51 51 ALA CB C 13 18.117 0.000 . 1 . . . . . 51 ALA CB . 51796 1 202 . 1 . 1 52 52 GLU H H 1 7.076 0.000 . 1 . . . . . 52 GLU H . 51796 1 203 . 1 . 1 52 52 GLU C C 13 179.664 0.000 . 1 . . . . . 52 GLU C . 51796 1 204 . 1 . 1 52 52 GLU CA C 13 58.797 0.000 . 1 . . . . . 52 GLU CA . 51796 1 205 . 1 . 1 52 52 GLU CB C 13 30.301 0.000 . 1 . . . . . 52 GLU CB . 51796 1 206 . 1 . 1 52 52 GLU N N 15 117.819 0.000 . 1 . . . . . 52 GLU N . 51796 1 207 . 1 . 1 53 53 ILE H H 1 8.059 0.000 . 1 . . . . . 53 ILE H . 51796 1 208 . 1 . 1 53 53 ILE C C 13 177.028 0.000 . 1 . . . . . 53 ILE C . 51796 1 209 . 1 . 1 53 53 ILE CA C 13 65.322 0.000 . 1 . . . . . 53 ILE CA . 51796 1 210 . 1 . 1 53 53 ILE CB C 13 37.292 0.000 . 1 . . . . . 53 ILE CB . 51796 1 211 . 1 . 1 53 53 ILE N N 15 122.035 0.000 . 1 . . . . . 53 ILE N . 51796 1 212 . 1 . 1 54 54 ALA H H 1 8.042 0.000 . 1 . . . . . 54 ALA H . 51796 1 213 . 1 . 1 54 54 ALA C C 13 180.236 0.000 . 1 . . . . . 54 ALA C . 51796 1 214 . 1 . 1 54 54 ALA CA C 13 55.602 0.000 . 1 . . . . . 54 ALA CA . 51796 1 215 . 1 . 1 54 54 ALA CB C 13 17.585 0.000 . 1 . . . . . 54 ALA CB . 51796 1 216 . 1 . 1 54 54 ALA N N 15 122.928 0.000 . 1 . . . . . 54 ALA N . 51796 1 217 . 1 . 1 55 55 ARG H H 1 7.275 0.000 . 1 . . . . . 55 ARG H . 51796 1 218 . 1 . 1 55 55 ARG C C 13 177.786 0.000 . 1 . . . . . 55 ARG C . 51796 1 219 . 1 . 1 55 55 ARG CA C 13 58.930 0.000 . 1 . . . . . 55 ARG CA . 51796 1 220 . 1 . 1 55 55 ARG CB C 13 29.769 0.000 . 1 . . . . . 55 ARG CB . 51796 1 221 . 1 . 1 55 55 ARG N N 15 119.041 0.000 . 1 . . . . . 55 ARG N . 51796 1 222 . 1 . 1 56 56 LEU H H 1 7.555 0.000 . 1 . . . . . 56 LEU H . 51796 1 223 . 1 . 1 56 56 LEU C C 13 178.479 0.000 . 1 . . . . . 56 LEU C . 51796 1 224 . 1 . 1 56 56 LEU CA C 13 57.998 0.000 . 1 . . . . . 56 LEU CA . 51796 1 225 . 1 . 1 56 56 LEU CB C 13 41.820 0.000 . 1 . . . . . 56 LEU CB . 51796 1 226 . 1 . 1 56 56 LEU N N 15 121.868 0.000 . 1 . . . . . 56 LEU N . 51796 1 227 . 1 . 1 57 57 MET H H 1 8.243 0.000 . 1 . . . . . 57 MET H . 51796 1 228 . 1 . 1 57 57 MET C C 13 178.266 0.000 . 1 . . . . . 57 MET C . 51796 1 229 . 1 . 1 57 57 MET CA C 13 60.462 0.000 . 1 . . . . . 57 MET CA . 51796 1 230 . 1 . 1 57 57 MET CB C 13 33.031 0.000 . 1 . . . . . 57 MET CB . 51796 1 231 . 1 . 1 57 57 MET N N 15 115.874 0.000 . 1 . . . . . 57 MET N . 51796 1 232 . 1 . 1 58 58 GLU H H 1 7.465 0.000 . 1 . . . . . 58 GLU H . 51796 1 233 . 1 . 1 58 58 GLU C C 13 178.266 0.000 . 1 . . . . . 58 GLU C . 51796 1 234 . 1 . 1 58 58 GLU CA C 13 59.130 0.000 . 1 . . . . . 58 GLU CA . 51796 1 235 . 1 . 1 58 58 GLU CB C 13 29.303 0.000 . 1 . . . . . 58 GLU CB . 51796 1 236 . 1 . 1 58 58 GLU N N 15 119.084 0.000 . 1 . . . . . 58 GLU N . 51796 1 237 . 1 . 1 59 59 ASP H H 1 7.666 0.000 . 1 . . . . . 59 ASP H . 51796 1 238 . 1 . 1 59 59 ASP C C 13 178.585 0.000 . 1 . . . . . 59 ASP C . 51796 1 239 . 1 . 1 59 59 ASP CA C 13 56.534 0.000 . 1 . . . . . 59 ASP CA . 51796 1 240 . 1 . 1 59 59 ASP CB C 13 40.355 0.000 . 1 . . . . . 59 ASP CB . 51796 1 241 . 1 . 1 59 59 ASP N N 15 119.178 0.000 . 1 . . . . . 59 ASP N . 51796 1 242 . 1 . 1 60 60 LEU H H 1 7.564 0.000 . 1 . . . . . 60 LEU H . 51796 1 243 . 1 . 1 60 60 LEU C C 13 178.199 0.000 . 1 . . . . . 60 LEU C . 51796 1 244 . 1 . 1 60 60 LEU CA C 13 56.534 0.000 . 1 . . . . . 60 LEU CA . 51796 1 245 . 1 . 1 60 60 LEU CB C 13 42.885 0.000 . 1 . . . . . 60 LEU CB . 51796 1 246 . 1 . 1 60 60 LEU N N 15 117.704 0.000 . 1 . . . . . 60 LEU N . 51796 1 247 . 1 . 1 61 61 ASP H H 1 7.096 0.000 . 1 . . . . . 61 ASP H . 51796 1 248 . 1 . 1 61 61 ASP C C 13 176.548 0.000 . 1 . . . . . 61 ASP C . 51796 1 249 . 1 . 1 61 61 ASP CA C 13 52.406 0.000 . 1 . . . . . 61 ASP CA . 51796 1 250 . 1 . 1 61 61 ASP CB C 13 38.890 0.000 . 1 . . . . . 61 ASP CB . 51796 1 251 . 1 . 1 61 61 ASP N N 15 117.829 0.000 . 1 . . . . . 61 ASP N . 51796 1 252 . 1 . 1 62 62 ARG H H 1 7.638 0.000 . 1 . . . . . 62 ARG H . 51796 1 253 . 1 . 1 62 62 ARG C C 13 177.440 0.000 . 1 . . . . . 62 ARG C . 51796 1 254 . 1 . 1 62 62 ARG CA C 13 58.198 0.000 . 1 . . . . . 62 ARG CA . 51796 1 255 . 1 . 1 62 62 ARG CB C 13 30.102 0.000 . 1 . . . . . 62 ARG CB . 51796 1 256 . 1 . 1 62 62 ARG N N 15 126.609 0.000 . 1 . . . . . 62 ARG N . 51796 1 257 . 1 . 1 63 63 ASN H H 1 7.807 0.000 . 1 . . . . . 63 ASN H . 51796 1 258 . 1 . 1 63 63 ASN C C 13 174.445 0.000 . 1 . . . . . 63 ASN C . 51796 1 259 . 1 . 1 63 63 ASN CA C 13 51.806 0.000 . 1 . . . . . 63 ASN CA . 51796 1 260 . 1 . 1 63 63 ASN CB C 13 36.626 0.000 . 1 . . . . . 63 ASN CB . 51796 1 261 . 1 . 1 63 63 ASN N N 15 113.409 0.000 . 1 . . . . . 63 ASN N . 51796 1 262 . 1 . 1 64 64 LYS H H 1 7.375 0.000 . 1 . . . . . 64 LYS H . 51796 1 263 . 1 . 1 64 64 LYS C C 13 175.776 0.000 . 1 . . . . . 64 LYS C . 51796 1 264 . 1 . 1 64 64 LYS CA C 13 56.400 0.000 . 1 . . . . . 64 LYS CA . 51796 1 265 . 1 . 1 64 64 LYS CB C 13 28.171 0.000 . 1 . . . . . 64 LYS CB . 51796 1 266 . 1 . 1 64 64 LYS N N 15 115.241 0.000 . 1 . . . . . 64 LYS N . 51796 1 267 . 1 . 1 65 65 ASP H H 1 8.172 0.000 . 1 . . . . . 65 ASP H . 51796 1 268 . 1 . 1 65 65 ASP C C 13 176.828 0.000 . 1 . . . . . 65 ASP C . 51796 1 269 . 1 . 1 65 65 ASP CA C 13 52.872 0.000 . 1 . . . . . 65 ASP CA . 51796 1 270 . 1 . 1 65 65 ASP CB C 13 40.355 0.000 . 1 . . . . . 65 ASP CB . 51796 1 271 . 1 . 1 65 65 ASP N N 15 119.510 0.000 . 1 . . . . . 65 ASP N . 51796 1 272 . 1 . 1 66 66 GLN H H 1 9.862 0.000 . 1 . . . . . 66 GLN H . 51796 1 273 . 1 . 1 66 66 GLN C C 13 174.604 0.000 . 1 . . . . . 66 GLN C . 51796 1 274 . 1 . 1 66 66 GLN CA C 13 57.932 0.000 . 1 . . . . . 66 GLN CA . 51796 1 275 . 1 . 1 66 66 GLN CB C 13 25.974 0.000 . 1 . . . . . 66 GLN CB . 51796 1 276 . 1 . 1 66 66 GLN N N 15 114.093 0.000 . 1 . . . . . 66 GLN N . 51796 1 277 . 1 . 1 67 67 GLU H H 1 7.759 0.000 . 1 . . . . . 67 GLU H . 51796 1 278 . 1 . 1 67 67 GLU C C 13 175.616 0.000 . 1 . . . . . 67 GLU C . 51796 1 279 . 1 . 1 67 67 GLU CA C 13 54.070 0.000 . 1 . . . . . 67 GLU CA . 51796 1 280 . 1 . 1 67 67 GLU CB C 13 33.098 0.000 . 1 . . . . . 67 GLU CB . 51796 1 281 . 1 . 1 67 67 GLU N N 15 119.702 0.000 . 1 . . . . . 67 GLU N . 51796 1 282 . 1 . 1 68 68 VAL H H 1 9.509 0.000 . 1 . . . . . 68 VAL H . 51796 1 283 . 1 . 1 68 68 VAL C C 13 175.962 0.000 . 1 . . . . . 68 VAL C . 51796 1 284 . 1 . 1 68 68 VAL CA C 13 60.961 0.000 . 1 . . . . . 68 VAL CA . 51796 1 285 . 1 . 1 68 68 VAL CB C 13 33.098 0.000 . 1 . . . . . 68 VAL CB . 51796 1 286 . 1 . 1 68 68 VAL N N 15 127.300 0.000 . 1 . . . . . 68 VAL N . 51796 1 287 . 1 . 1 69 69 ASN H H 1 8.838 0.000 . 1 . . . . . 69 ASN H . 51796 1 288 . 1 . 1 69 69 ASN C C 13 174.085 0.000 . 1 . . . . . 69 ASN C . 51796 1 289 . 1 . 1 69 69 ASN CA C 13 50.741 0.000 . 1 . . . . . 69 ASN CA . 51796 1 290 . 1 . 1 69 69 ASN CB C 13 38.458 0.000 . 1 . . . . . 69 ASN CB . 51796 1 291 . 1 . 1 69 69 ASN N N 15 128.215 0.000 . 1 . . . . . 69 ASN N . 51796 1 292 . 1 . 1 70 70 PHE H H 1 9.071 0.000 . 1 . . . . . 70 PHE H . 51796 1 293 . 1 . 1 70 70 PHE C C 13 176.708 0.000 . 1 . . . . . 70 PHE C . 51796 1 294 . 1 . 1 70 70 PHE CA C 13 63.192 0.000 . 1 . . . . . 70 PHE CA . 51796 1 295 . 1 . 1 70 70 PHE CB C 13 38.557 0.000 . 1 . . . . . 70 PHE CB . 51796 1 296 . 1 . 1 70 70 PHE N N 15 120.765 0.000 . 1 . . . . . 70 PHE N . 51796 1 297 . 1 . 1 71 71 GLN H H 1 8.288 0.000 . 1 . . . . . 71 GLN H . 51796 1 298 . 1 . 1 71 71 GLN C C 13 179.184 0.000 . 1 . . . . . 71 GLN C . 51796 1 299 . 1 . 1 71 71 GLN CA C 13 60.062 0.000 . 1 . . . . . 71 GLN CA . 51796 1 300 . 1 . 1 71 71 GLN CB C 13 27.904 0.000 . 1 . . . . . 71 GLN CB . 51796 1 301 . 1 . 1 71 71 GLN N N 15 118.814 0.000 . 1 . . . . . 71 GLN N . 51796 1 302 . 1 . 1 72 72 GLU H H 1 8.542 0.000 . 1 . . . . . 72 GLU H . 51796 1 303 . 1 . 1 72 72 GLU C C 13 179.664 0.000 . 1 . . . . . 72 GLU C . 51796 1 304 . 1 . 1 72 72 GLU CA C 13 58.997 0.000 . 1 . . . . . 72 GLU CA . 51796 1 305 . 1 . 1 72 72 GLU CB C 13 30.035 0.000 . 1 . . . . . 72 GLU CB . 51796 1 306 . 1 . 1 72 72 GLU N N 15 121.349 0.000 . 1 . . . . . 72 GLU N . 51796 1 307 . 1 . 1 73 73 TYR H H 1 8.411 0.000 . 1 . . . . . 73 TYR H . 51796 1 308 . 1 . 1 73 73 TYR C C 13 176.242 0.000 . 1 . . . . . 73 TYR C . 51796 1 309 . 1 . 1 73 73 TYR CA C 13 60.728 0.000 . 1 . . . . . 73 TYR CA . 51796 1 310 . 1 . 1 73 73 TYR CB C 13 38.624 0.000 . 1 . . . . . 73 TYR CB . 51796 1 311 . 1 . 1 73 73 TYR N N 15 124.398 0.000 . 1 . . . . . 73 TYR N . 51796 1 312 . 1 . 1 74 74 VAL H H 1 8.454 0.000 . 1 . . . . . 74 VAL H . 51796 1 313 . 1 . 1 74 74 VAL C C 13 178.612 0.000 . 1 . . . . . 74 VAL C . 51796 1 314 . 1 . 1 74 74 VAL CA C 13 66.853 0.000 . 1 . . . . . 74 VAL CA . 51796 1 315 . 1 . 1 74 74 VAL CB C 13 30.767 0.000 . 1 . . . . . 74 VAL CB . 51796 1 316 . 1 . 1 74 74 VAL N N 15 121.668 0.000 . 1 . . . . . 74 VAL N . 51796 1 317 . 1 . 1 75 75 THR H H 1 7.797 0.000 . 1 . . . . . 75 THR H . 51796 1 318 . 1 . 1 75 75 THR C C 13 176.548 0.000 . 1 . . . . . 75 THR C . 51796 1 319 . 1 . 1 75 75 THR CA C 13 66.920 0.000 . 1 . . . . . 75 THR CA . 51796 1 320 . 1 . 1 75 75 THR CB C 13 68.451 0.000 . 1 . . . . . 75 THR CB . 51796 1 321 . 1 . 1 75 75 THR N N 15 118.819 0.000 . 1 . . . . . 75 THR N . 51796 1 322 . 1 . 1 76 76 PHE H H 1 7.316 0.000 . 1 . . . . . 76 PHE H . 51796 1 323 . 1 . 1 76 76 PHE C C 13 176.069 0.000 . 1 . . . . . 76 PHE C . 51796 1 324 . 1 . 1 76 76 PHE CA C 13 58.731 0.000 . 1 . . . . . 76 PHE CA . 51796 1 325 . 1 . 1 76 76 PHE CB C 13 38.491 0.000 . 1 . . . . . 76 PHE CB . 51796 1 326 . 1 . 1 76 76 PHE N N 15 124.605 0.000 . 1 . . . . . 76 PHE N . 51796 1 327 . 1 . 1 77 77 LEU H H 1 7.862 0.000 . 1 . . . . . 77 LEU H . 51796 1 328 . 1 . 1 77 77 LEU C C 13 179.344 0.000 . 1 . . . . . 77 LEU C . 51796 1 329 . 1 . 1 77 77 LEU CA C 13 57.532 0.000 . 1 . . . . . 77 LEU CA . 51796 1 330 . 1 . 1 77 77 LEU CB C 13 40.754 0.000 . 1 . . . . . 77 LEU CB . 51796 1 331 . 1 . 1 77 77 LEU N N 15 118.418 0.000 . 1 . . . . . 77 LEU N . 51796 1 332 . 1 . 1 78 78 GLY H H 1 7.953 0.000 . 1 . . . . . 78 GLY H . 51796 1 333 . 1 . 1 78 78 GLY C C 13 175.164 0.000 . 1 . . . . . 78 GLY C . 51796 1 334 . 1 . 1 78 78 GLY CA C 13 47.346 0.000 . 1 . . . . . 78 GLY CA . 51796 1 335 . 1 . 1 78 78 GLY N N 15 105.508 0.000 . 1 . . . . . 78 GLY N . 51796 1 336 . 1 . 1 79 79 ALA H H 1 7.600 0.000 . 1 . . . . . 79 ALA H . 51796 1 337 . 1 . 1 79 79 ALA C C 13 181.221 0.000 . 1 . . . . . 79 ALA C . 51796 1 338 . 1 . 1 79 79 ALA CA C 13 55.135 0.000 . 1 . . . . . 79 ALA CA . 51796 1 339 . 1 . 1 79 79 ALA CB C 13 17.585 0.000 . 1 . . . . . 79 ALA CB . 51796 1 340 . 1 . 1 79 79 ALA N N 15 125.397 0.000 . 1 . . . . . 79 ALA N . 51796 1 341 . 1 . 1 80 80 LEU H H 1 7.986 0.000 . 1 . . . . . 80 LEU H . 51796 1 342 . 1 . 1 80 80 LEU C C 13 179.464 0.000 . 1 . . . . . 80 LEU C . 51796 1 343 . 1 . 1 80 80 LEU CA C 13 57.266 0.000 . 1 . . . . . 80 LEU CA . 51796 1 344 . 1 . 1 80 80 LEU CB C 13 41.553 0.000 . 1 . . . . . 80 LEU CB . 51796 1 345 . 1 . 1 80 80 LEU N N 15 119.120 0.000 . 1 . . . . . 80 LEU N . 51796 1 346 . 1 . 1 81 81 ALA H H 1 8.219 0.000 . 1 . . . . . 81 ALA H . 51796 1 347 . 1 . 1 81 81 ALA C C 13 178.878 0.000 . 1 . . . . . 81 ALA C . 51796 1 348 . 1 . 1 81 81 ALA CA C 13 55.402 0.000 . 1 . . . . . 81 ALA CA . 51796 1 349 . 1 . 1 81 81 ALA CB C 13 16.852 0.000 . 1 . . . . . 81 ALA CB . 51796 1 350 . 1 . 1 81 81 ALA N N 15 122.724 0.000 . 1 . . . . . 81 ALA N . 51796 1 351 . 1 . 1 82 82 LEU H H 1 7.930 0.000 . 1 . . . . . 82 LEU H . 51796 1 352 . 1 . 1 82 82 LEU C C 13 179.650 0.000 . 1 . . . . . 82 LEU C . 51796 1 353 . 1 . 1 82 82 LEU CA C 13 58.731 0.000 . 1 . . . . . 82 LEU CA . 51796 1 354 . 1 . 1 82 82 LEU CB C 13 41.620 0.000 . 1 . . . . . 82 LEU CB . 51796 1 355 . 1 . 1 82 82 LEU N N 15 118.605 0.000 . 1 . . . . . 82 LEU N . 51796 1 356 . 1 . 1 83 83 ILE H H 1 7.626 0.000 . 1 . . . . . 83 ILE H . 51796 1 357 . 1 . 1 83 83 ILE C C 13 178.865 0.000 . 1 . . . . . 83 ILE C . 51796 1 358 . 1 . 1 83 83 ILE CA C 13 64.856 0.000 . 1 . . . . . 83 ILE CA . 51796 1 359 . 1 . 1 83 83 ILE CB C 13 38.158 0.000 . 1 . . . . . 83 ILE CB . 51796 1 360 . 1 . 1 83 83 ILE N N 15 120.897 0.000 . 1 . . . . . 83 ILE N . 51796 1 361 . 1 . 1 84 84 TYR C C 13 178.199 0.000 . 1 . . . . . 84 TYR C . 51796 1 362 . 1 . 1 84 84 TYR CA C 13 60.928 0.000 . 1 . . . . . 84 TYR CA . 51796 1 363 . 1 . 1 84 84 TYR CB C 13 37.692 0.000 . 1 . . . . . 84 TYR CB . 51796 1 364 . 1 . 1 85 85 ASN H H 1 8.309 0.000 . 1 . . . . . 85 ASN H . 51796 1 365 . 1 . 1 85 85 ASN C C 13 177.147 0.000 . 1 . . . . . 85 ASN C . 51796 1 366 . 1 . 1 85 85 ASN CA C 13 56.933 0.000 . 1 . . . . . 85 ASN CA . 51796 1 367 . 1 . 1 85 85 ASN CB C 13 39.556 0.000 . 1 . . . . . 85 ASN CB . 51796 1 368 . 1 . 1 85 85 ASN N N 15 117.879 0.000 . 1 . . . . . 85 ASN N . 51796 1 369 . 1 . 1 86 86 GLU H H 1 7.760 0.000 . 1 . . . . . 86 GLU H . 51796 1 370 . 1 . 1 86 86 GLU C C 13 178.212 0.000 . 1 . . . . . 86 GLU C . 51796 1 371 . 1 . 1 86 86 GLU CA C 13 58.531 0.000 . 1 . . . . . 86 GLU CA . 51796 1 372 . 1 . 1 86 86 GLU CB C 13 29.103 0.000 . 1 . . . . . 86 GLU CB . 51796 1 373 . 1 . 1 86 86 GLU N N 15 118.464 0.000 . 1 . . . . . 86 GLU N . 51796 1 374 . 1 . 1 87 87 ALA H H 1 7.421 0.000 . 1 . . . . . 87 ALA H . 51796 1 375 . 1 . 1 87 87 ALA C C 13 178.678 0.000 . 1 . . . . . 87 ALA C . 51796 1 376 . 1 . 1 87 87 ALA CA C 13 53.471 0.000 . 1 . . . . . 87 ALA CA . 51796 1 377 . 1 . 1 87 87 ALA CB C 13 18.051 0.000 . 1 . . . . . 87 ALA CB . 51796 1 378 . 1 . 1 87 87 ALA N N 15 121.031 0.000 . 1 . . . . . 87 ALA N . 51796 1 379 . 1 . 1 88 88 LEU H H 1 7.213 0.000 . 1 . . . . . 88 LEU H . 51796 1 380 . 1 . 1 88 88 LEU C C 13 177.587 0.000 . 1 . . . . . 88 LEU C . 51796 1 381 . 1 . 1 88 88 LEU CA C 13 55.535 0.000 . 1 . . . . . 88 LEU CA . 51796 1 382 . 1 . 1 88 88 LEU CB C 13 41.886 0.000 . 1 . . . . . 88 LEU CB . 51796 1 383 . 1 . 1 88 88 LEU N N 15 119.094 0.000 . 1 . . . . . 88 LEU N . 51796 1 384 . 1 . 1 89 89 LYS H H 1 7.458 0.000 . 1 . . . . . 89 LYS H . 51796 1 385 . 1 . 1 89 89 LYS C C 13 176.122 0.000 . 1 . . . . . 89 LYS C . 51796 1 386 . 1 . 1 89 89 LYS CA C 13 56.800 0.000 . 1 . . . . . 89 LYS CA . 51796 1 387 . 1 . 1 89 89 LYS CB C 13 32.632 0.000 . 1 . . . . . 89 LYS CB . 51796 1 388 . 1 . 1 89 89 LYS N N 15 120.412 0.000 . 1 . . . . . 89 LYS N . 51796 1 389 . 1 . 1 90 90 GLY H H 1 7.551 0.000 . 1 . . . . . 90 GLY H . 51796 1 390 . 1 . 1 90 90 GLY C C 13 178.918 0.000 . 1 . . . . . 90 GLY C . 51796 1 391 . 1 . 1 90 90 GLY CA C 13 46.081 0.000 . 1 . . . . . 90 GLY CA . 51796 1 392 . 1 . 1 90 90 GLY N N 15 115.394 0.000 . 1 . . . . . 90 GLY N . 51796 1 stop_ save_