data_25136 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25136 _Entry.Title ; Backbone and Side Chain Chemical Shift Assignments for S100A4dC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-08 _Entry.Accession_date 2014-08-08 _Entry.Last_release_date 2016-08-19 _Entry.Original_release_date 2016-08-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Andrea Bodor . . . . 25136 2 Gyula Palfy . . . . 25136 3 Bence Kiss . . . . 25136 4 Laszlo Nyitray . . . . 25136 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25136 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 298 25136 '15N chemical shifts' 87 25136 '1H chemical shifts' 87 25136 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2016-11-29 2014-08-08 update author 'update entry citation, etc.' 25136 2 . . 2016-09-02 2014-08-08 update BMRB 'update entry citation, etc.' 25136 1 . . 2016-08-19 2014-08-08 original author 'original release' 25136 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25136 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27418229 _Citation.Full_citation . _Citation.Title ; Multilevel Changes in Protein Dynamics upon Complex Formation of the Calcium-Loaded S100A4 with a Nonmuscle Myosin IIA Tail Fragment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1829 _Citation.Page_last 1838 _Citation.Year 2016 _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 Gyula Palfy . . . . 25136 1 2 Bence Kiss . . . . 25136 1 3 Laszlo Nyitray . . . . 25136 1 4 Andrea Bodor . . . . 25136 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25136 _Assembly.ID 1 _Assembly.Name S100A4dC _Assembly.BMRB_code . _Assembly.Number_of_components 6 _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 20950.08 _Assembly.Enzyme_commission_number . _Assembly.Details '2 monomers of S100A4dC + 4 Ca ions' _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 'S100A4dC, 1' 1 $S100A4dC A . yes native no no . . . 25136 1 2 'S100A4dC, 2' 1 $S100A4dC B . yes native no no . . . 25136 1 3 'Calcium ion, 1' 2 $entity_CA C . no na no no . . . 25136 1 4 'Calcium ion, 2' 2 $entity_CA D . no na no no . . . 25136 1 5 'Calcium ion, 3' 2 $entity_CA E . no na no no . . . 25136 1 6 'Calcium ion, 4' 2 $entity_CA F . no na no no . . . 25136 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A4dC _Entity.Sf_category entity _Entity.Sf_framecode S100A4dC _Entity.Entry_ID 25136 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A4dC _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 ; GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNE ; _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 91 _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 10403.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; S100A4dC is a homodimer, this entity is one monomer. The given formula mass is of the monomer. The modified protein S100A4dC contains a three residue GSH-flag at the N terminus due to the method of the protein expression. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 25136 1 2 -1 SER . 25136 1 3 0 HIS . 25136 1 4 1 MET . 25136 1 5 2 ALA . 25136 1 6 3 CYS . 25136 1 7 4 PRO . 25136 1 8 5 LEU . 25136 1 9 6 GLU . 25136 1 10 7 LYS . 25136 1 11 8 ALA . 25136 1 12 9 LEU . 25136 1 13 10 ASP . 25136 1 14 11 VAL . 25136 1 15 12 MET . 25136 1 16 13 VAL . 25136 1 17 14 SER . 25136 1 18 15 THR . 25136 1 19 16 PHE . 25136 1 20 17 HIS . 25136 1 21 18 LYS . 25136 1 22 19 TYR . 25136 1 23 20 SER . 25136 1 24 21 GLY . 25136 1 25 22 LYS . 25136 1 26 23 GLU . 25136 1 27 24 GLY . 25136 1 28 25 ASP . 25136 1 29 26 LYS . 25136 1 30 27 PHE . 25136 1 31 28 LYS . 25136 1 32 29 LEU . 25136 1 33 30 ASN . 25136 1 34 31 LYS . 25136 1 35 32 SER . 25136 1 36 33 GLU . 25136 1 37 34 LEU . 25136 1 38 35 LYS . 25136 1 39 36 GLU . 25136 1 40 37 LEU . 25136 1 41 38 LEU . 25136 1 42 39 THR . 25136 1 43 40 ARG . 25136 1 44 41 GLU . 25136 1 45 42 LEU . 25136 1 46 43 PRO . 25136 1 47 44 SER . 25136 1 48 45 PHE . 25136 1 49 46 LEU . 25136 1 50 47 GLY . 25136 1 51 48 LYS . 25136 1 52 49 ARG . 25136 1 53 50 THR . 25136 1 54 51 ASP . 25136 1 55 52 GLU . 25136 1 56 53 ALA . 25136 1 57 54 ALA . 25136 1 58 55 PHE . 25136 1 59 56 GLN . 25136 1 60 57 LYS . 25136 1 61 58 LEU . 25136 1 62 59 MET . 25136 1 63 60 SER . 25136 1 64 61 ASN . 25136 1 65 62 LEU . 25136 1 66 63 ASP . 25136 1 67 64 SER . 25136 1 68 65 ASN . 25136 1 69 66 ARG . 25136 1 70 67 ASP . 25136 1 71 68 ASN . 25136 1 72 69 GLU . 25136 1 73 70 VAL . 25136 1 74 71 ASP . 25136 1 75 72 PHE . 25136 1 76 73 GLN . 25136 1 77 74 GLU . 25136 1 78 75 TYR . 25136 1 79 76 CYS . 25136 1 80 77 VAL . 25136 1 81 78 PHE . 25136 1 82 79 LEU . 25136 1 83 80 SER . 25136 1 84 81 CYS . 25136 1 85 82 ILE . 25136 1 86 83 ALA . 25136 1 87 84 MET . 25136 1 88 85 MET . 25136 1 89 86 CYS . 25136 1 90 87 ASN . 25136 1 91 88 GLU . 25136 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 . GLY 1 1 25136 1 . SER 2 2 25136 1 . HIS 3 3 25136 1 . MET 4 4 25136 1 . ALA 5 5 25136 1 . CYS 6 6 25136 1 . PRO 7 7 25136 1 . LEU 8 8 25136 1 . GLU 9 9 25136 1 . LYS 10 10 25136 1 . ALA 11 11 25136 1 . LEU 12 12 25136 1 . ASP 13 13 25136 1 . VAL 14 14 25136 1 . MET 15 15 25136 1 . VAL 16 16 25136 1 . SER 17 17 25136 1 . THR 18 18 25136 1 . PHE 19 19 25136 1 . HIS 20 20 25136 1 . LYS 21 21 25136 1 . TYR 22 22 25136 1 . SER 23 23 25136 1 . GLY 24 24 25136 1 . LYS 25 25 25136 1 . GLU 26 26 25136 1 . GLY 27 27 25136 1 . ASP 28 28 25136 1 . LYS 29 29 25136 1 . PHE 30 30 25136 1 . LYS 31 31 25136 1 . LEU 32 32 25136 1 . ASN 33 33 25136 1 . LYS 34 34 25136 1 . SER 35 35 25136 1 . GLU 36 36 25136 1 . LEU 37 37 25136 1 . LYS 38 38 25136 1 . GLU 39 39 25136 1 . LEU 40 40 25136 1 . LEU 41 41 25136 1 . THR 42 42 25136 1 . ARG 43 43 25136 1 . GLU 44 44 25136 1 . LEU 45 45 25136 1 . PRO 46 46 25136 1 . SER 47 47 25136 1 . PHE 48 48 25136 1 . LEU 49 49 25136 1 . GLY 50 50 25136 1 . LYS 51 51 25136 1 . ARG 52 52 25136 1 . THR 53 53 25136 1 . ASP 54 54 25136 1 . GLU 55 55 25136 1 . ALA 56 56 25136 1 . ALA 57 57 25136 1 . PHE 58 58 25136 1 . GLN 59 59 25136 1 . LYS 60 60 25136 1 . LEU 61 61 25136 1 . MET 62 62 25136 1 . SER 63 63 25136 1 . ASN 64 64 25136 1 . LEU 65 65 25136 1 . ASP 66 66 25136 1 . SER 67 67 25136 1 . ASN 68 68 25136 1 . ARG 69 69 25136 1 . ASP 70 70 25136 1 . ASN 71 71 25136 1 . GLU 72 72 25136 1 . VAL 73 73 25136 1 . ASP 74 74 25136 1 . PHE 75 75 25136 1 . GLN 76 76 25136 1 . GLU 77 77 25136 1 . TYR 78 78 25136 1 . CYS 79 79 25136 1 . VAL 80 80 25136 1 . PHE 81 81 25136 1 . LEU 82 82 25136 1 . SER 83 83 25136 1 . CYS 84 84 25136 1 . ILE 85 85 25136 1 . ALA 86 86 25136 1 . MET 87 87 25136 1 . MET 88 88 25136 1 . CYS 89 89 25136 1 . ASN 90 90 25136 1 . GLU 91 91 25136 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25136 _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 25136 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 25136 2 CA 'Three letter code' 25136 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 25136 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 25136 _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 $S100A4dC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25136 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 25136 _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 $S100A4dC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pEV . . . 25136 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 25136 _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.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 25136 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25136 CA [Ca++] SMILES CACTVS 3.341 25136 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25136 CA [Ca+2] SMILES ACDLabs 10.04 25136 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25136 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25136 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 25136 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25136 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 . 25136 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25136 _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 S100A4dC '[U-100% 13C; U-100% 15N]' . . 1 $S100A4dC . . 1 . . mM . . . . 25136 1 2 CaCl2 'natural abundance' . . 2 $entity_CA . . 10 . . mM . . . . 25136 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 25136 1 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 25136 1 5 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 25136 1 6 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 25136 1 7 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 25136 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 25136 _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' 0.060 . M 25136 1 pH 5.4 . pH 25136 1 pressure 1 . atm 25136 1 temperature 300 . K 25136 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25136 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25136 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25136 1 processing 25136 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25136 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25136 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25136 2 'peak picking' 25136 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 25136 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5mm z-gradient 1H/13C/15N/2H inverse probe-head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25136 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 '5mm z-gradient 1H/13C/15N/2H inverse probe-head' . . 25136 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 25136 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25136 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25136 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25136 1 4 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25136 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25136 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 25136 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25136 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25136 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25136 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 25136 _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' . . . 25136 1 2 '3D HNCA' . . . 25136 1 3 '3D HN(CO)CA' . . . 25136 1 4 '3D CC(CO)NH' . . . 25136 1 5 '3D HNCO' . . . 25136 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 HIS H H 1 8.685 0.020 . 1 . . . . 0 HIS H . 25136 1 2 . 1 1 3 3 HIS C C 13 174.410 0.3 . 1 . . . . 0 HIS C . 25136 1 3 . 1 1 3 3 HIS CA C 13 55.780 0.3 . 1 . . . . 0 HIS CA . 25136 1 4 . 1 1 3 3 HIS CB C 13 29.348 0.3 . 1 . . . . 0 HIS CB . 25136 1 5 . 1 1 3 3 HIS N N 15 121.135 0.3 . 1 . . . . 0 HIS N . 25136 1 6 . 1 1 4 4 MET H H 1 8.410 0.020 . 1 . . . . 1 MET H . 25136 1 7 . 1 1 4 4 MET C C 13 175.424 0.3 . 1 . . . . 1 MET C . 25136 1 8 . 1 1 4 4 MET CA C 13 55.252 0.3 . 1 . . . . 1 MET CA . 25136 1 9 . 1 1 4 4 MET CB C 13 31.972 0.3 . 1 . . . . 1 MET CB . 25136 1 10 . 1 1 4 4 MET N N 15 122.096 0.3 . 1 . . . . 1 MET N . 25136 1 11 . 1 1 5 5 ALA H H 1 8.384 0.020 . 1 . . . . 2 ALA H . 25136 1 12 . 1 1 5 5 ALA C C 13 177.708 0.3 . 1 . . . . 2 ALA C . 25136 1 13 . 1 1 5 5 ALA CA C 13 52.632 0.3 . 1 . . . . 2 ALA CA . 25136 1 14 . 1 1 5 5 ALA CB C 13 19.824 0.3 . 1 . . . . 2 ALA CB . 25136 1 15 . 1 1 5 5 ALA N N 15 125.064 0.3 . 1 . . . . 2 ALA N . 25136 1 16 . 1 1 6 6 CYS H H 1 8.805 0.020 . 1 . . . . 3 CYS H . 25136 1 17 . 1 1 6 6 CYS CA C 13 58.116 0.3 . 1 . . . . 3 CYS CA . 25136 1 18 . 1 1 6 6 CYS N N 15 120.497 0.3 . 1 . . . . 3 CYS N . 25136 1 19 . 1 1 8 8 LEU H H 1 10.632 0.020 . 1 . . . . 5 LEU H . 25136 1 20 . 1 1 8 8 LEU C C 13 178.459 0.3 . 1 . . . . 5 LEU C . 25136 1 21 . 1 1 8 8 LEU CA C 13 57.463 0.3 . 1 . . . . 5 LEU CA . 25136 1 22 . 1 1 8 8 LEU CB C 13 41.897 0.3 . 1 . . . . 5 LEU CB . 25136 1 23 . 1 1 8 8 LEU N N 15 121.376 0.3 . 1 . . . . 5 LEU N . 25136 1 24 . 1 1 9 9 GLU H H 1 7.016 0.020 . 1 . . . . 6 GLU H . 25136 1 25 . 1 1 9 9 GLU C C 13 179.455 0.3 . 1 . . . . 6 GLU C . 25136 1 26 . 1 1 9 9 GLU CA C 13 59.940 0.3 . 1 . . . . 6 GLU CA . 25136 1 27 . 1 1 9 9 GLU CG C 13 38.423 0.3 . 1 . . . . 6 GLU CG . 25136 1 28 . 1 1 9 9 GLU N N 15 116.864 0.3 . 1 . . . . 6 GLU N . 25136 1 29 . 1 1 10 10 LYS H H 1 8.052 0.020 . 1 . . . . 7 LYS H . 25136 1 30 . 1 1 10 10 LYS C C 13 178.759 0.3 . 1 . . . . 7 LYS C . 25136 1 31 . 1 1 10 10 LYS CA C 13 58.804 0.3 . 1 . . . . 7 LYS CA . 25136 1 32 . 1 1 10 10 LYS CB C 13 31.691 0.3 . 1 . . . . 7 LYS CB . 25136 1 33 . 1 1 10 10 LYS CG C 13 24.989 0.3 . 1 . . . . 7 LYS CG . 25136 1 34 . 1 1 10 10 LYS CD C 13 28.894 0.3 . 1 . . . . 7 LYS CD . 25136 1 35 . 1 1 10 10 LYS N N 15 118.890 0.3 . 1 . . . . 7 LYS N . 25136 1 36 . 1 1 11 11 ALA H H 1 8.194 0.020 . 1 . . . . 8 ALA H . 25136 1 37 . 1 1 11 11 ALA C C 13 179.421 0.3 . 1 . . . . 8 ALA C . 25136 1 38 . 1 1 11 11 ALA CA C 13 55.281 0.3 . 1 . . . . 8 ALA CA . 25136 1 39 . 1 1 11 11 ALA CB C 13 17.843 0.3 . 1 . . . . 8 ALA CB . 25136 1 40 . 1 1 11 11 ALA N N 15 122.217 0.3 . 1 . . . . 8 ALA N . 25136 1 41 . 1 1 12 12 LEU H H 1 7.947 0.020 . 1 . . . . 9 LEU H . 25136 1 42 . 1 1 12 12 LEU C C 13 178.693 0.3 . 1 . . . . 9 LEU C . 25136 1 43 . 1 1 12 12 LEU CA C 13 58.159 0.3 . 1 . . . . 9 LEU CA . 25136 1 44 . 1 1 12 12 LEU CB C 13 41.309 0.3 . 1 . . . . 9 LEU CB . 25136 1 45 . 1 1 12 12 LEU CG C 13 28.125 0.3 . 1 . . . . 9 LEU CG . 25136 1 46 . 1 1 12 12 LEU CD1 C 13 24.520 0.3 . 1 . . . . 9 LEU CD1 . 25136 1 47 . 1 1 12 12 LEU CD2 C 13 25.529 0.3 . 1 . . . . 9 LEU CD2 . 25136 1 48 . 1 1 12 12 LEU N N 15 118.333 0.3 . 1 . . . . 9 LEU N . 25136 1 49 . 1 1 13 13 ASP H H 1 8.131 0.020 . 1 . . . . 10 ASP H . 25136 1 50 . 1 1 13 13 ASP C C 13 179.642 0.3 . 1 . . . . 10 ASP C . 25136 1 51 . 1 1 13 13 ASP CA C 13 58.420 0.3 . 1 . . . . 10 ASP CA . 25136 1 52 . 1 1 13 13 ASP CB C 13 41.153 0.3 . 1 . . . . 10 ASP CB . 25136 1 53 . 1 1 13 13 ASP N N 15 116.994 0.3 . 1 . . . . 10 ASP N . 25136 1 54 . 1 1 14 14 VAL H H 1 8.316 0.020 . 1 . . . . 11 VAL H . 25136 1 55 . 1 1 14 14 VAL C C 13 180.210 0.3 . 1 . . . . 11 VAL C . 25136 1 56 . 1 1 14 14 VAL CA C 13 66.470 0.3 . 1 . . . . 11 VAL CA . 25136 1 57 . 1 1 14 14 VAL CG1 C 13 20.726 0.3 . 1 . . . . 11 VAL CG1 . 25136 1 58 . 1 1 14 14 VAL CG2 C 13 23.117 0.3 . 1 . . . . 11 VAL CG2 . 25136 1 59 . 1 1 14 14 VAL N N 15 121.262 0.3 . 1 . . . . 11 VAL N . 25136 1 60 . 1 1 15 15 MET H H 1 8.627 0.020 . 1 . . . . 12 MET H . 25136 1 61 . 1 1 15 15 MET C C 13 179.360 0.3 . 1 . . . . 12 MET C . 25136 1 62 . 1 1 15 15 MET CA C 13 60.699 0.3 . 1 . . . . 12 MET CA . 25136 1 63 . 1 1 15 15 MET CB C 13 32.366 0.3 . 1 . . . . 12 MET CB . 25136 1 64 . 1 1 15 15 MET N N 15 123.886 0.3 . 1 . . . . 12 MET N . 25136 1 65 . 1 1 16 16 VAL H H 1 8.530 0.020 . 1 . . . . 13 VAL H . 25136 1 66 . 1 1 16 16 VAL C C 13 177.947 0.3 . 1 . . . . 13 VAL C . 25136 1 67 . 1 1 16 16 VAL CA C 13 66.929 0.3 . 1 . . . . 13 VAL CA . 25136 1 68 . 1 1 16 16 VAL CG1 C 13 21.371 0.3 . 1 . . . . 13 VAL CG1 . 25136 1 69 . 1 1 16 16 VAL CG2 C 13 23.227 0.3 . 1 . . . . 13 VAL CG2 . 25136 1 70 . 1 1 16 16 VAL N N 15 120.276 0.3 . 1 . . . . 13 VAL N . 25136 1 71 . 1 1 17 17 SER H H 1 9.147 0.020 . 1 . . . . 14 SER H . 25136 1 72 . 1 1 17 17 SER C C 13 178.614 0.3 . 1 . . . . 14 SER C . 25136 1 73 . 1 1 17 17 SER CA C 13 61.918 0.3 . 1 . . . . 14 SER CA . 25136 1 74 . 1 1 17 17 SER CB C 13 62.942 0.3 . 1 . . . . 14 SER CB . 25136 1 75 . 1 1 17 17 SER N N 15 116.869 0.3 . 1 . . . . 14 SER N . 25136 1 76 . 1 1 18 18 THR H H 1 8.604 0.020 . 1 . . . . 15 THR H . 25136 1 77 . 1 1 18 18 THR C C 13 174.730 0.3 . 1 . . . . 15 THR C . 25136 1 78 . 1 1 18 18 THR CA C 13 67.942 0.3 . 1 . . . . 15 THR CA . 25136 1 79 . 1 1 18 18 THR CG2 C 13 22.112 0.3 . 1 . . . . 15 THR CG2 . 25136 1 80 . 1 1 18 18 THR N N 15 118.393 0.3 . 1 . . . . 15 THR N . 25136 1 81 . 1 1 19 19 PHE H H 1 7.108 0.020 . 1 . . . . 16 PHE H . 25136 1 82 . 1 1 19 19 PHE C C 13 176.997 0.3 . 1 . . . . 16 PHE C . 25136 1 83 . 1 1 19 19 PHE CA C 13 62.794 0.3 . 1 . . . . 16 PHE CA . 25136 1 84 . 1 1 19 19 PHE CB C 13 38.999 0.3 . 1 . . . . 16 PHE CB . 25136 1 85 . 1 1 19 19 PHE N N 15 119.907 0.3 . 1 . . . . 16 PHE N . 25136 1 86 . 1 1 20 20 HIS H H 1 7.590 0.020 . 1 . . . . 17 HIS H . 25136 1 87 . 1 1 20 20 HIS C C 13 176.963 0.3 . 1 . . . . 17 HIS C . 25136 1 88 . 1 1 20 20 HIS CA C 13 57.665 0.3 . 1 . . . . 17 HIS CA . 25136 1 89 . 1 1 20 20 HIS CB C 13 29.279 0.3 . 1 . . . . 17 HIS CB . 25136 1 90 . 1 1 20 20 HIS N N 15 115.120 0.3 . 1 . . . . 17 HIS N . 25136 1 91 . 1 1 21 21 LYS H H 1 7.964 0.020 . 1 . . . . 18 LYS H . 25136 1 92 . 1 1 21 21 LYS C C 13 177.082 0.3 . 1 . . . . 18 LYS C . 25136 1 93 . 1 1 21 21 LYS CA C 13 58.928 0.3 . 1 . . . . 18 LYS CA . 25136 1 94 . 1 1 21 21 LYS CB C 13 31.988 0.3 . 1 . . . . 18 LYS CB . 25136 1 95 . 1 1 21 21 LYS N N 15 121.239 0.3 . 1 . . . . 18 LYS N . 25136 1 96 . 1 1 22 22 TYR H H 1 6.886 0.020 . 1 . . . . 19 TYR H . 25136 1 97 . 1 1 22 22 TYR C C 13 176.271 0.3 . 1 . . . . 19 TYR C . 25136 1 98 . 1 1 22 22 TYR CA C 13 60.023 0.3 . 1 . . . . 19 TYR CA . 25136 1 99 . 1 1 22 22 TYR CB C 13 39.962 0.3 . 1 . . . . 19 TYR CB . 25136 1 100 . 1 1 22 22 TYR N N 15 113.454 0.3 . 1 . . . . 19 TYR N . 25136 1 101 . 1 1 23 23 SER H H 1 8.599 0.020 . 1 . . . . 20 SER H . 25136 1 102 . 1 1 23 23 SER C C 13 177.027 0.3 . 1 . . . . 20 SER C . 25136 1 103 . 1 1 23 23 SER CA C 13 61.945 0.3 . 1 . . . . 20 SER CA . 25136 1 104 . 1 1 23 23 SER CB C 13 60.847 0.3 . 1 . . . . 20 SER CB . 25136 1 105 . 1 1 23 23 SER N N 15 114.167 0.3 . 1 . . . . 20 SER N . 25136 1 106 . 1 1 24 24 GLY H H 1 7.575 0.020 . 1 . . . . 21 GLY H . 25136 1 107 . 1 1 24 24 GLY C C 13 173.515 0.3 . 1 . . . . 21 GLY C . 25136 1 108 . 1 1 24 24 GLY CA C 13 45.430 0.3 . 1 . . . . 21 GLY CA . 25136 1 109 . 1 1 24 24 GLY N N 15 109.666 0.3 . 1 . . . . 21 GLY N . 25136 1 110 . 1 1 25 25 LYS H H 1 7.112 0.020 . 1 . . . . 22 LYS H . 25136 1 111 . 1 1 25 25 LYS C C 13 177.535 0.3 . 1 . . . . 22 LYS C . 25136 1 112 . 1 1 25 25 LYS CA C 13 60.215 0.3 . 1 . . . . 22 LYS CA . 25136 1 113 . 1 1 25 25 LYS CB C 13 32.795 0.3 . 1 . . . . 22 LYS CB . 25136 1 114 . 1 1 25 25 LYS CG C 13 25.724 0.3 . 1 . . . . 22 LYS CG . 25136 1 115 . 1 1 25 25 LYS CD C 13 28.848 0.3 . 1 . . . . 22 LYS CD . 25136 1 116 . 1 1 25 25 LYS CE C 13 42.002 0.3 . 1 . . . . 22 LYS CE . 25136 1 117 . 1 1 25 25 LYS N N 15 121.717 0.3 . 1 . . . . 22 LYS N . 25136 1 118 . 1 1 26 26 GLU H H 1 9.575 0.020 . 1 . . . . 23 GLU H . 25136 1 119 . 1 1 26 26 GLU C C 13 176.848 0.3 . 1 . . . . 23 GLU C . 25136 1 120 . 1 1 26 26 GLU CA C 13 54.403 0.3 . 1 . . . . 23 GLU CA . 25136 1 121 . 1 1 26 26 GLU CG C 13 35.688 0.3 . 1 . . . . 23 GLU CG . 25136 1 122 . 1 1 26 26 GLU N N 15 116.296 0.3 . 1 . . . . 23 GLU N . 25136 1 123 . 1 1 27 27 GLY H H 1 8.998 0.020 . 1 . . . . 24 GLY H . 25136 1 124 . 1 1 27 27 GLY C C 13 173.647 0.3 . 1 . . . . 24 GLY C . 25136 1 125 . 1 1 27 27 GLY CA C 13 46.270 0.3 . 1 . . . . 24 GLY CA . 25136 1 126 . 1 1 27 27 GLY N N 15 113.430 0.3 . 1 . . . . 24 GLY N . 25136 1 127 . 1 1 28 28 ASP H H 1 8.565 0.020 . 1 . . . . 25 ASP H . 25136 1 128 . 1 1 28 28 ASP C C 13 179.273 0.3 . 1 . . . . 25 ASP C . 25136 1 129 . 1 1 28 28 ASP CA C 13 55.124 0.3 . 1 . . . . 25 ASP CA . 25136 1 130 . 1 1 28 28 ASP CB C 13 41.590 0.3 . 1 . . . . 25 ASP CB . 25136 1 131 . 1 1 28 28 ASP N N 15 126.003 0.3 . 1 . . . . 25 ASP N . 25136 1 132 . 1 1 29 29 LYS H H 1 9.392 0.020 . 1 . . . . 26 LYS H . 25136 1 133 . 1 1 29 29 LYS C C 13 176.637 0.3 . 1 . . . . 26 LYS C . 25136 1 134 . 1 1 29 29 LYS CA C 13 57.879 0.3 . 1 . . . . 26 LYS CA . 25136 1 135 . 1 1 29 29 LYS CB C 13 31.396 0.3 . 1 . . . . 26 LYS CB . 25136 1 136 . 1 1 29 29 LYS CG C 13 24.937 0.3 . 1 . . . . 26 LYS CG . 25136 1 137 . 1 1 29 29 LYS CD C 13 29.609 0.3 . 1 . . . . 26 LYS CD . 25136 1 138 . 1 1 29 29 LYS CE C 13 42.252 0.3 . 1 . . . . 26 LYS CE . 25136 1 139 . 1 1 29 29 LYS N N 15 131.926 0.3 . 1 . . . . 26 LYS N . 25136 1 140 . 1 1 30 30 PHE H H 1 9.475 0.020 . 1 . . . . 27 PHE H . 25136 1 141 . 1 1 30 30 PHE C C 13 173.558 0.3 . 1 . . . . 27 PHE C . 25136 1 142 . 1 1 30 30 PHE CA C 13 56.698 0.3 . 1 . . . . 27 PHE CA . 25136 1 143 . 1 1 30 30 PHE CB C 13 38.914 0.3 . 1 . . . . 27 PHE CB . 25136 1 144 . 1 1 30 30 PHE N N 15 119.260 0.3 . 1 . . . . 27 PHE N . 25136 1 145 . 1 1 31 31 LYS H H 1 7.130 0.020 . 1 . . . . 28 LYS H . 25136 1 146 . 1 1 31 31 LYS C C 13 174.620 0.3 . 1 . . . . 28 LYS C . 25136 1 147 . 1 1 31 31 LYS CA C 13 55.158 0.3 . 1 . . . . 28 LYS CA . 25136 1 148 . 1 1 31 31 LYS N N 15 114.943 0.3 . 1 . . . . 28 LYS N . 25136 1 149 . 1 1 32 32 LEU H H 1 9.620 0.020 . 1 . . . . 29 LEU H . 25136 1 150 . 1 1 32 32 LEU C C 13 176.095 0.3 . 1 . . . . 29 LEU C . 25136 1 151 . 1 1 32 32 LEU CA C 13 52.535 0.3 . 1 . . . . 29 LEU CA . 25136 1 152 . 1 1 32 32 LEU CD1 C 13 25.795 0.3 . 1 . . . . 29 LEU CD1 . 25136 1 153 . 1 1 32 32 LEU CD2 C 13 27.965 0.3 . 1 . . . . 29 LEU CD2 . 25136 1 154 . 1 1 32 32 LEU N N 15 125.708 0.3 . 1 . . . . 29 LEU N . 25136 1 155 . 1 1 33 33 ASN H H 1 9.713 0.020 . 1 . . . . 30 ASN H . 25136 1 156 . 1 1 33 33 ASN C C 13 175.151 0.3 . 1 . . . . 30 ASN C . 25136 1 157 . 1 1 33 33 ASN CA C 13 50.893 0.3 . 1 . . . . 30 ASN CA . 25136 1 158 . 1 1 33 33 ASN CB C 13 36.910 0.3 . 1 . . . . 30 ASN CB . 25136 1 159 . 1 1 33 33 ASN N N 15 123.952 0.3 . 1 . . . . 30 ASN N . 25136 1 160 . 1 1 34 34 LYS H H 1 8.333 0.020 . 1 . . . . 31 LYS H . 25136 1 161 . 1 1 34 34 LYS C C 13 178.229 0.3 . 1 . . . . 31 LYS C . 25136 1 162 . 1 1 34 34 LYS CA C 13 61.123 0.3 . 1 . . . . 31 LYS CA . 25136 1 163 . 1 1 34 34 LYS CB C 13 32.143 0.3 . 1 . . . . 31 LYS CB . 25136 1 164 . 1 1 34 34 LYS CG C 13 24.888 0.3 . 1 . . . . 31 LYS CG . 25136 1 165 . 1 1 34 34 LYS CD C 13 29.284 0.3 . 1 . . . . 31 LYS CD . 25136 1 166 . 1 1 34 34 LYS CE C 13 41.855 0.3 . 1 . . . . 31 LYS CE . 25136 1 167 . 1 1 34 34 LYS N N 15 116.158 0.3 . 1 . . . . 31 LYS N . 25136 1 168 . 1 1 35 35 SER H H 1 7.746 0.020 . 1 . . . . 32 SER H . 25136 1 169 . 1 1 35 35 SER C C 13 177.592 0.3 . 1 . . . . 32 SER C . 25136 1 170 . 1 1 35 35 SER CA C 13 61.349 0.3 . 1 . . . . 32 SER CA . 25136 1 171 . 1 1 35 35 SER CB C 13 62.557 0.3 . 1 . . . . 32 SER CB . 25136 1 172 . 1 1 35 35 SER N N 15 114.777 0.3 . 1 . . . . 32 SER N . 25136 1 173 . 1 1 36 36 GLU H H 1 8.757 0.020 . 1 . . . . 33 GLU H . 25136 1 174 . 1 1 36 36 GLU C C 13 178.654 0.3 . 1 . . . . 33 GLU C . 25136 1 175 . 1 1 36 36 GLU CA C 13 58.926 0.3 . 1 . . . . 33 GLU CA . 25136 1 176 . 1 1 36 36 GLU CB C 13 31.378 0.3 . 1 . . . . 33 GLU CB . 25136 1 177 . 1 1 36 36 GLU CG C 13 36.029 0.3 . 1 . . . . 33 GLU CG . 25136 1 178 . 1 1 36 36 GLU N N 15 123.534 0.3 . 1 . . . . 33 GLU N . 25136 1 179 . 1 1 37 37 LEU H H 1 8.909 0.020 . 1 . . . . 34 LEU H . 25136 1 180 . 1 1 37 37 LEU C C 13 177.674 0.3 . 1 . . . . 34 LEU C . 25136 1 181 . 1 1 37 37 LEU CA C 13 57.790 0.3 . 1 . . . . 34 LEU CA . 25136 1 182 . 1 1 37 37 LEU CB C 13 41.550 0.3 . 1 . . . . 34 LEU CB . 25136 1 183 . 1 1 37 37 LEU CD2 C 13 26.647 0.3 . 1 . . . . 34 LEU CD2 . 25136 1 184 . 1 1 37 37 LEU N N 15 118.189 0.3 . 1 . . . . 34 LEU N . 25136 1 185 . 1 1 38 38 LYS H H 1 8.010 0.020 . 1 . . . . 35 LYS H . 25136 1 186 . 1 1 38 38 LYS C C 13 179.273 0.3 . 1 . . . . 35 LYS C . 25136 1 187 . 1 1 38 38 LYS CA C 13 60.161 0.3 . 1 . . . . 35 LYS CA . 25136 1 188 . 1 1 38 38 LYS CB C 13 31.829 0.3 . 1 . . . . 35 LYS CB . 25136 1 189 . 1 1 38 38 LYS CG C 13 24.566 0.3 . 1 . . . . 35 LYS CG . 25136 1 190 . 1 1 38 38 LYS CD C 13 29.478 0.3 . 1 . . . . 35 LYS CD . 25136 1 191 . 1 1 38 38 LYS CE C 13 47.244 0.3 . 1 . . . . 35 LYS CE . 25136 1 192 . 1 1 38 38 LYS N N 15 118.286 0.3 . 1 . . . . 35 LYS N . 25136 1 193 . 1 1 39 39 GLU H H 1 7.799 0.020 . 1 . . . . 36 GLU H . 25136 1 194 . 1 1 39 39 GLU C C 13 176.513 0.3 . 1 . . . . 36 GLU C . 25136 1 195 . 1 1 39 39 GLU CA C 13 59.919 0.3 . 1 . . . . 36 GLU CA . 25136 1 196 . 1 1 39 39 GLU CB C 13 29.326 0.3 . 1 . . . . 36 GLU CB . 25136 1 197 . 1 1 39 39 GLU CG C 13 36.537 0.3 . 1 . . . . 36 GLU CG . 25136 1 198 . 1 1 39 39 GLU N N 15 121.231 0.3 . 1 . . . . 36 GLU N . 25136 1 199 . 1 1 40 40 LEU H H 1 7.883 0.020 . 1 . . . . 37 LEU H . 25136 1 200 . 1 1 40 40 LEU C C 13 179.403 0.3 . 1 . . . . 37 LEU C . 25136 1 201 . 1 1 40 40 LEU CA C 13 59.518 0.3 . 1 . . . . 37 LEU CA . 25136 1 202 . 1 1 40 40 LEU CB C 13 41.844 0.3 . 1 . . . . 37 LEU CB . 25136 1 203 . 1 1 40 40 LEU N N 15 120.965 0.3 . 1 . . . . 37 LEU N . 25136 1 204 . 1 1 41 41 LEU H H 1 8.611 0.020 . 1 . . . . 38 LEU H . 25136 1 205 . 1 1 41 41 LEU C C 13 178.329 0.3 . 1 . . . . 38 LEU C . 25136 1 206 . 1 1 41 41 LEU CA C 13 58.878 0.3 . 1 . . . . 38 LEU CA . 25136 1 207 . 1 1 41 41 LEU CB C 13 42.696 0.3 . 1 . . . . 38 LEU CB . 25136 1 208 . 1 1 41 41 LEU N N 15 118.143 0.3 . 1 . . . . 38 LEU N . 25136 1 209 . 1 1 42 42 THR H H 1 7.899 0.020 . 1 . . . . 39 THR H . 25136 1 210 . 1 1 42 42 THR C C 13 176.356 0.3 . 1 . . . . 39 THR C . 25136 1 211 . 1 1 42 42 THR CA C 13 65.926 0.3 . 1 . . . . 39 THR CA . 25136 1 212 . 1 1 42 42 THR CB C 13 62.889 0.3 . 1 . . . . 39 THR CB . 25136 1 213 . 1 1 42 42 THR CG2 C 13 21.590 0.3 . 1 . . . . 39 THR CG2 . 25136 1 214 . 1 1 42 42 THR N N 15 108.967 0.3 . 1 . . . . 39 THR N . 25136 1 215 . 1 1 43 43 ARG H H 1 8.126 0.020 . 1 . . . . 40 ARG H . 25136 1 216 . 1 1 43 43 ARG C C 13 178.591 0.3 . 1 . . . . 40 ARG C . 25136 1 217 . 1 1 43 43 ARG CA C 13 57.779 0.3 . 1 . . . . 40 ARG CA . 25136 1 218 . 1 1 43 43 ARG CG C 13 27.925 0.3 . 1 . . . . 40 ARG CG . 25136 1 219 . 1 1 43 43 ARG CD C 13 45.837 0.3 . 1 . . . . 40 ARG CD . 25136 1 220 . 1 1 43 43 ARG N N 15 116.158 0.3 . 1 . . . . 40 ARG N . 25136 1 221 . 1 1 44 44 GLU H H 1 8.531 0.020 . 1 . . . . 41 GLU H . 25136 1 222 . 1 1 44 44 GLU C C 13 177.253 0.3 . 1 . . . . 41 GLU C . 25136 1 223 . 1 1 44 44 GLU CA C 13 54.943 0.3 . 1 . . . . 41 GLU CA . 25136 1 224 . 1 1 44 44 GLU CG C 13 35.053 0.3 . 1 . . . . 41 GLU CG . 25136 1 225 . 1 1 44 44 GLU N N 15 112.764 0.3 . 1 . . . . 41 GLU N . 25136 1 226 . 1 1 45 45 LEU H H 1 7.496 0.020 . 1 . . . . 42 LEU H . 25136 1 227 . 1 1 45 45 LEU CA C 13 52.740 0.3 . 1 . . . . 42 LEU CA . 25136 1 228 . 1 1 45 45 LEU N N 15 118.156 0.3 . 1 . . . . 42 LEU N . 25136 1 229 . 1 1 47 47 SER H H 1 9.509 0.020 . 1 . . . . 44 SER H . 25136 1 230 . 1 1 47 47 SER C C 13 175.694 0.3 . 1 . . . . 44 SER C . 25136 1 231 . 1 1 47 47 SER CA C 13 60.794 0.3 . 1 . . . . 44 SER CA . 25136 1 232 . 1 1 47 47 SER CB C 13 61.700 0.3 . 1 . . . . 44 SER CB . 25136 1 233 . 1 1 47 47 SER N N 15 116.486 0.3 . 1 . . . . 44 SER N . 25136 1 234 . 1 1 48 48 PHE H H 1 8.114 0.020 . 1 . . . . 45 PHE H . 25136 1 235 . 1 1 48 48 PHE C C 13 176.196 0.3 . 1 . . . . 45 PHE C . 25136 1 236 . 1 1 48 48 PHE CA C 13 59.622 0.3 . 1 . . . . 45 PHE CA . 25136 1 237 . 1 1 48 48 PHE CB C 13 39.265 0.3 . 1 . . . . 45 PHE CB . 25136 1 238 . 1 1 48 48 PHE N N 15 120.912 0.3 . 1 . . . . 45 PHE N . 25136 1 239 . 1 1 49 49 LEU H H 1 7.895 0.020 . 1 . . . . 46 LEU H . 25136 1 240 . 1 1 49 49 LEU C C 13 178.136 0.3 . 1 . . . . 46 LEU C . 25136 1 241 . 1 1 49 49 LEU CA C 13 55.792 0.3 . 1 . . . . 46 LEU CA . 25136 1 242 . 1 1 49 49 LEU CB C 13 42.198 0.3 . 1 . . . . 46 LEU CB . 25136 1 243 . 1 1 49 49 LEU CG C 13 26.571 0.3 . 1 . . . . 46 LEU CG . 25136 1 244 . 1 1 49 49 LEU CD1 C 13 23.973 0.3 . 1 . . . . 46 LEU CD1 . 25136 1 245 . 1 1 49 49 LEU N N 15 118.736 0.3 . 1 . . . . 46 LEU N . 25136 1 246 . 1 1 50 50 GLY H H 1 7.924 0.020 . 1 . . . . 47 GLY H . 25136 1 247 . 1 1 50 50 GLY C C 13 174.687 0.3 . 1 . . . . 47 GLY C . 25136 1 248 . 1 1 50 50 GLY CA C 13 45.886 0.3 . 1 . . . . 47 GLY CA . 25136 1 249 . 1 1 50 50 GLY N N 15 106.486 0.3 . 1 . . . . 47 GLY N . 25136 1 250 . 1 1 51 51 LYS H H 1 8.375 0.020 . 1 . . . . 48 LYS H . 25136 1 251 . 1 1 51 51 LYS C C 13 177.170 0.3 . 1 . . . . 48 LYS C . 25136 1 252 . 1 1 51 51 LYS CA C 13 56.735 0.3 . 1 . . . . 48 LYS CA . 25136 1 253 . 1 1 51 51 LYS CB C 13 32.009 0.3 . 1 . . . . 48 LYS CB . 25136 1 254 . 1 1 51 51 LYS CG C 13 24.715 0.3 . 1 . . . . 48 LYS CG . 25136 1 255 . 1 1 51 51 LYS CD C 13 27.767 0.3 . 1 . . . . 48 LYS CD . 25136 1 256 . 1 1 51 51 LYS CE C 13 42.045 0.3 . 1 . . . . 48 LYS CE . 25136 1 257 . 1 1 51 51 LYS N N 15 120.514 0.3 . 1 . . . . 48 LYS N . 25136 1 258 . 1 1 52 52 ARG H H 1 7.991 0.020 . 1 . . . . 49 ARG H . 25136 1 259 . 1 1 52 52 ARG C C 13 175.694 0.3 . 1 . . . . 49 ARG C . 25136 1 260 . 1 1 52 52 ARG CA C 13 55.873 0.3 . 1 . . . . 49 ARG CA . 25136 1 261 . 1 1 52 52 ARG CB C 13 29.837 0.3 . 1 . . . . 49 ARG CB . 25136 1 262 . 1 1 52 52 ARG CG C 13 26.940 0.3 . 1 . . . . 49 ARG CG . 25136 1 263 . 1 1 52 52 ARG CD C 13 43.286 0.3 . 1 . . . . 49 ARG CD . 25136 1 264 . 1 1 52 52 ARG N N 15 120.012 0.3 . 1 . . . . 49 ARG N . 25136 1 265 . 1 1 53 53 THR H H 1 7.971 0.020 . 1 . . . . 50 THR H . 25136 1 266 . 1 1 53 53 THR C C 13 174.107 0.3 . 1 . . . . 50 THR C . 25136 1 267 . 1 1 53 53 THR CA C 13 62.010 0.3 . 1 . . . . 50 THR CA . 25136 1 268 . 1 1 53 53 THR CB C 13 68.858 0.3 . 1 . . . . 50 THR CB . 25136 1 269 . 1 1 53 53 THR CG2 C 13 21.771 0.3 . 1 . . . . 50 THR CG2 . 25136 1 270 . 1 1 53 53 THR N N 15 112.341 0.3 . 1 . . . . 50 THR N . 25136 1 271 . 1 1 54 54 ASP H H 1 8.018 0.020 . 1 . . . . 51 ASP H . 25136 1 272 . 1 1 54 54 ASP C C 13 175.942 0.3 . 1 . . . . 51 ASP C . 25136 1 273 . 1 1 54 54 ASP CA C 13 53.037 0.3 . 1 . . . . 51 ASP CA . 25136 1 274 . 1 1 54 54 ASP CB C 13 41.415 0.3 . 1 . . . . 51 ASP CB . 25136 1 275 . 1 1 54 54 ASP N N 15 122.076 0.3 . 1 . . . . 51 ASP N . 25136 1 276 . 1 1 55 55 GLU H H 1 8.586 0.020 . 1 . . . . 52 GLU H . 25136 1 277 . 1 1 55 55 GLU C C 13 178.784 0.3 . 1 . . . . 52 GLU C . 25136 1 278 . 1 1 55 55 GLU CA C 13 59.423 0.3 . 1 . . . . 52 GLU CA . 25136 1 279 . 1 1 55 55 GLU CB C 13 29.325 0.3 . 1 . . . . 52 GLU CB . 25136 1 280 . 1 1 55 55 GLU CG C 13 35.775 0.3 . 1 . . . . 52 GLU CG . 25136 1 281 . 1 1 55 55 GLU N N 15 121.637 0.3 . 1 . . . . 52 GLU N . 25136 1 282 . 1 1 56 56 ALA H H 1 8.408 0.020 . 1 . . . . 53 ALA H . 25136 1 283 . 1 1 56 56 ALA C C 13 180.564 0.3 . 1 . . . . 53 ALA C . 25136 1 284 . 1 1 56 56 ALA CA C 13 55.267 0.3 . 1 . . . . 53 ALA CA . 25136 1 285 . 1 1 56 56 ALA CB C 13 17.790 0.3 . 1 . . . . 53 ALA CB . 25136 1 286 . 1 1 56 56 ALA N N 15 122.069 0.3 . 1 . . . . 53 ALA N . 25136 1 287 . 1 1 57 57 ALA H H 1 8.093 0.020 . 1 . . . . 54 ALA H . 25136 1 288 . 1 1 57 57 ALA C C 13 180.991 0.3 . 1 . . . . 54 ALA C . 25136 1 289 . 1 1 57 57 ALA CA C 13 54.852 0.3 . 1 . . . . 54 ALA CA . 25136 1 290 . 1 1 57 57 ALA CB C 13 18.172 0.3 . 1 . . . . 54 ALA CB . 25136 1 291 . 1 1 57 57 ALA N N 15 121.779 0.3 . 1 . . . . 54 ALA N . 25136 1 292 . 1 1 58 58 PHE H H 1 8.189 0.020 . 1 . . . . 55 PHE H . 25136 1 293 . 1 1 58 58 PHE C C 13 177.211 0.3 . 1 . . . . 55 PHE C . 25136 1 294 . 1 1 58 58 PHE CA C 13 62.061 0.3 . 1 . . . . 55 PHE CA . 25136 1 295 . 1 1 58 58 PHE CB C 13 38.702 0.3 . 1 . . . . 55 PHE CB . 25136 1 296 . 1 1 58 58 PHE N N 15 119.266 0.3 . 1 . . . . 55 PHE N . 25136 1 297 . 1 1 59 59 GLN H H 1 8.388 0.020 . 1 . . . . 56 GLN H . 25136 1 298 . 1 1 59 59 GLN C C 13 178.757 0.3 . 1 . . . . 56 GLN C . 25136 1 299 . 1 1 59 59 GLN CA C 13 58.807 0.3 . 1 . . . . 56 GLN CA . 25136 1 300 . 1 1 59 59 GLN CB C 13 28.171 0.3 . 1 . . . . 56 GLN CB . 25136 1 301 . 1 1 59 59 GLN CG C 13 33.616 0.3 . 1 . . . . 56 GLN CG . 25136 1 302 . 1 1 59 59 GLN N N 15 119.291 0.3 . 1 . . . . 56 GLN N . 25136 1 303 . 1 1 60 60 LYS H H 1 7.785 0.020 . 1 . . . . 57 LYS H . 25136 1 304 . 1 1 60 60 LYS C C 13 178.619 0.3 . 1 . . . . 57 LYS C . 25136 1 305 . 1 1 60 60 LYS CA C 13 59.083 0.3 . 1 . . . . 57 LYS CA . 25136 1 306 . 1 1 60 60 LYS CB C 13 32.021 0.3 . 1 . . . . 57 LYS CB . 25136 1 307 . 1 1 60 60 LYS CG C 13 24.602 0.3 . 1 . . . . 57 LYS CG . 25136 1 308 . 1 1 60 60 LYS CD C 13 28.817 0.3 . 1 . . . . 57 LYS CD . 25136 1 309 . 1 1 60 60 LYS CE C 13 42.811 0.3 . 1 . . . . 57 LYS CE . 25136 1 310 . 1 1 60 60 LYS N N 15 120.103 0.3 . 1 . . . . 57 LYS N . 25136 1 311 . 1 1 61 61 LEU H H 1 7.643 0.020 . 1 . . . . 58 LEU H . 25136 1 312 . 1 1 61 61 LEU C C 13 178.749 0.3 . 1 . . . . 58 LEU C . 25136 1 313 . 1 1 61 61 LEU CA C 13 58.171 0.3 . 1 . . . . 58 LEU CA . 25136 1 314 . 1 1 61 61 LEU CB C 13 41.213 0.3 . 1 . . . . 58 LEU CB . 25136 1 315 . 1 1 61 61 LEU CD2 C 13 26.122 0.3 . 1 . . . . 58 LEU CD2 . 25136 1 316 . 1 1 61 61 LEU N N 15 120.447 0.3 . 1 . . . . 58 LEU N . 25136 1 317 . 1 1 62 62 MET H H 1 7.786 0.020 . 1 . . . . 59 MET H . 25136 1 318 . 1 1 62 62 MET CA C 13 57.729 0.3 . 1 . . . . 59 MET CA . 25136 1 319 . 1 1 62 62 MET N N 15 118.914 0.3 . 1 . . . . 59 MET N . 25136 1 320 . 1 1 63 63 SER H H 1 7.958 0.020 . 1 . . . . 60 SER H . 25136 1 321 . 1 1 63 63 SER C C 13 176.062 0.3 . 1 . . . . 60 SER C . 25136 1 322 . 1 1 63 63 SER CA C 13 61.324 0.3 . 1 . . . . 60 SER CA . 25136 1 323 . 1 1 63 63 SER CB C 13 62.715 0.3 . 1 . . . . 60 SER CB . 25136 1 324 . 1 1 63 63 SER N N 15 112.604 0.3 . 1 . . . . 60 SER N . 25136 1 325 . 1 1 64 64 ASN H H 1 7.755 0.020 . 1 . . . . 61 ASN H . 25136 1 326 . 1 1 64 64 ASN C C 13 176.331 0.3 . 1 . . . . 61 ASN C . 25136 1 327 . 1 1 64 64 ASN CA C 13 54.703 0.3 . 1 . . . . 61 ASN CA . 25136 1 328 . 1 1 64 64 ASN CB C 13 38.729 0.3 . 1 . . . . 61 ASN CB . 25136 1 329 . 1 1 64 64 ASN N N 15 118.498 0.3 . 1 . . . . 61 ASN N . 25136 1 330 . 1 1 65 65 LEU H H 1 7.782 0.020 . 1 . . . . 62 LEU H . 25136 1 331 . 1 1 65 65 LEU C C 13 178.301 0.3 . 1 . . . . 62 LEU C . 25136 1 332 . 1 1 65 65 LEU CA C 13 56.901 0.3 . 1 . . . . 62 LEU CA . 25136 1 333 . 1 1 65 65 LEU CB C 13 42.973 0.3 . 1 . . . . 62 LEU CB . 25136 1 334 . 1 1 65 65 LEU CG C 13 27.647 0.3 . 1 . . . . 62 LEU CG . 25136 1 335 . 1 1 65 65 LEU CD1 C 13 23.715 0.3 . 1 . . . . 62 LEU CD1 . 25136 1 336 . 1 1 65 65 LEU CD2 C 13 24.240 0.3 . 1 . . . . 62 LEU CD2 . 25136 1 337 . 1 1 65 65 LEU N N 15 118.920 0.3 . 1 . . . . 62 LEU N . 25136 1 338 . 1 1 66 66 ASP H H 1 7.838 0.020 . 1 . . . . 63 ASP H . 25136 1 339 . 1 1 66 66 ASP C C 13 177.018 0.3 . 1 . . . . 63 ASP C . 25136 1 340 . 1 1 66 66 ASP CA C 13 52.566 0.3 . 1 . . . . 63 ASP CA . 25136 1 341 . 1 1 66 66 ASP CB C 13 39.076 0.3 . 1 . . . . 63 ASP CB . 25136 1 342 . 1 1 66 66 ASP N N 15 116.859 0.3 . 1 . . . . 63 ASP N . 25136 1 343 . 1 1 67 67 SER H H 1 8.183 0.020 . 1 . . . . 64 SER H . 25136 1 344 . 1 1 67 67 SER C C 13 175.846 0.3 . 1 . . . . 64 SER C . 25136 1 345 . 1 1 67 67 SER CA C 13 60.670 0.3 . 1 . . . . 64 SER CA . 25136 1 346 . 1 1 67 67 SER CB C 13 62.920 0.3 . 1 . . . . 64 SER CB . 25136 1 347 . 1 1 67 67 SER N N 15 122.197 0.3 . 1 . . . . 64 SER N . 25136 1 348 . 1 1 68 68 ASN H H 1 8.140 0.020 . 1 . . . . 65 ASN H . 25136 1 349 . 1 1 68 68 ASN C C 13 174.797 0.3 . 1 . . . . 65 ASN C . 25136 1 350 . 1 1 68 68 ASN CA C 13 51.897 0.3 . 1 . . . . 65 ASN CA . 25136 1 351 . 1 1 68 68 ASN CB C 13 36.930 0.3 . 1 . . . . 65 ASN CB . 25136 1 352 . 1 1 68 68 ASN N N 15 116.383 0.3 . 1 . . . . 65 ASN N . 25136 1 353 . 1 1 69 69 ARG H H 1 7.694 0.020 . 1 . . . . 66 ARG H . 25136 1 354 . 1 1 69 69 ARG C C 13 175.459 0.3 . 1 . . . . 66 ARG C . 25136 1 355 . 1 1 69 69 ARG CA C 13 57.057 0.3 . 1 . . . . 66 ARG CA . 25136 1 356 . 1 1 69 69 ARG CG C 13 27.248 0.3 . 1 . . . . 66 ARG CG . 25136 1 357 . 1 1 69 69 ARG CD C 13 43.193 0.3 . 1 . . . . 66 ARG CD . 25136 1 358 . 1 1 69 69 ARG N N 15 115.211 0.3 . 1 . . . . 66 ARG N . 25136 1 359 . 1 1 70 70 ASP H H 1 8.534 0.020 . 1 . . . . 67 ASP H . 25136 1 360 . 1 1 70 70 ASP C C 13 177.271 0.3 . 1 . . . . 67 ASP C . 25136 1 361 . 1 1 70 70 ASP CA C 13 52.894 0.3 . 1 . . . . 67 ASP CA . 25136 1 362 . 1 1 70 70 ASP CB C 13 40.324 0.3 . 1 . . . . 67 ASP CB . 25136 1 363 . 1 1 70 70 ASP N N 15 119.033 0.3 . 1 . . . . 67 ASP N . 25136 1 364 . 1 1 71 71 ASN H H 1 10.151 0.020 . 1 . . . . 68 ASN H . 25136 1 365 . 1 1 71 71 ASN C C 13 173.335 0.3 . 1 . . . . 68 ASN C . 25136 1 366 . 1 1 71 71 ASN CA C 13 55.282 0.3 . 1 . . . . 68 ASN CA . 25136 1 367 . 1 1 71 71 ASN CB C 13 37.769 0.3 . 1 . . . . 68 ASN CB . 25136 1 368 . 1 1 71 71 ASN N N 15 116.040 0.3 . 1 . . . . 68 ASN N . 25136 1 369 . 1 1 72 72 GLU H H 1 7.876 0.020 . 1 . . . . 69 GLU H . 25136 1 370 . 1 1 72 72 GLU C C 13 175.491 0.3 . 1 . . . . 69 GLU C . 25136 1 371 . 1 1 72 72 GLU CA C 13 54.676 0.3 . 1 . . . . 69 GLU CA . 25136 1 372 . 1 1 72 72 GLU CG C 13 35.737 0.3 . 1 . . . . 69 GLU CG . 25136 1 373 . 1 1 72 72 GLU N N 15 116.798 0.3 . 1 . . . . 69 GLU N . 25136 1 374 . 1 1 73 73 VAL H H 1 9.953 0.020 . 1 . . . . 70 VAL H . 25136 1 375 . 1 1 73 73 VAL C C 13 176.053 0.3 . 1 . . . . 70 VAL C . 25136 1 376 . 1 1 73 73 VAL CA C 13 61.183 0.3 . 1 . . . . 70 VAL CA . 25136 1 377 . 1 1 73 73 VAL CG1 C 13 21.829 0.3 . 1 . . . . 70 VAL CG1 . 25136 1 378 . 1 1 73 73 VAL CG2 C 13 22.481 0.3 . 1 . . . . 70 VAL CG2 . 25136 1 379 . 1 1 73 73 VAL N N 15 125.706 0.3 . 1 . . . . 70 VAL N . 25136 1 380 . 1 1 74 74 ASP H H 1 9.227 0.020 . 1 . . . . 71 ASP H . 25136 1 381 . 1 1 74 74 ASP C C 13 175.087 0.3 . 1 . . . . 71 ASP C . 25136 1 382 . 1 1 74 74 ASP CA C 13 52.416 0.3 . 1 . . . . 71 ASP CA . 25136 1 383 . 1 1 74 74 ASP CB C 13 41.546 0.3 . 1 . . . . 71 ASP CB . 25136 1 384 . 1 1 74 74 ASP N N 15 128.640 0.3 . 1 . . . . 71 ASP N . 25136 1 385 . 1 1 75 75 PHE H H 1 9.037 0.020 . 1 . . . . 72 PHE H . 25136 1 386 . 1 1 75 75 PHE C C 13 177.377 0.3 . 1 . . . . 72 PHE C . 25136 1 387 . 1 1 75 75 PHE CA C 13 62.404 0.3 . 1 . . . . 72 PHE CA . 25136 1 388 . 1 1 75 75 PHE CB C 13 38.993 0.3 . 1 . . . . 72 PHE CB . 25136 1 389 . 1 1 75 75 PHE N N 15 118.234 0.3 . 1 . . . . 72 PHE N . 25136 1 390 . 1 1 76 76 GLN H H 1 8.268 0.020 . 1 . . . . 73 GLN H . 25136 1 391 . 1 1 76 76 GLN C C 13 178.688 0.3 . 1 . . . . 73 GLN C . 25136 1 392 . 1 1 76 76 GLN CA C 13 60.568 0.3 . 1 . . . . 73 GLN CA . 25136 1 393 . 1 1 76 76 GLN CB C 13 28.862 0.3 . 1 . . . . 73 GLN CB . 25136 1 394 . 1 1 76 76 GLN CG C 13 34.689 0.3 . 1 . . . . 73 GLN CG . 25136 1 395 . 1 1 76 76 GLN N N 15 119.971 0.3 . 1 . . . . 73 GLN N . 25136 1 396 . 1 1 77 77 GLU H H 1 8.860 0.020 . 1 . . . . 74 GLU H . 25136 1 397 . 1 1 77 77 GLU C C 13 180.591 0.3 . 1 . . . . 74 GLU C . 25136 1 398 . 1 1 77 77 GLU CA C 13 59.042 0.3 . 1 . . . . 74 GLU CA . 25136 1 399 . 1 1 77 77 GLU CB C 13 30.603 0.3 . 1 . . . . 74 GLU CB . 25136 1 400 . 1 1 77 77 GLU CG C 13 36.079 0.3 . 1 . . . . 74 GLU CG . 25136 1 401 . 1 1 77 77 GLU N N 15 120.762 0.3 . 1 . . . . 74 GLU N . 25136 1 402 . 1 1 78 78 TYR H H 1 8.777 0.020 . 1 . . . . 75 TYR H . 25136 1 403 . 1 1 78 78 TYR C C 13 175.832 0.3 . 1 . . . . 75 TYR C . 25136 1 404 . 1 1 78 78 TYR CA C 13 60.302 0.3 . 1 . . . . 75 TYR CA . 25136 1 405 . 1 1 78 78 TYR CB C 13 38.779 0.3 . 1 . . . . 75 TYR CB . 25136 1 406 . 1 1 78 78 TYR N N 15 123.135 0.3 . 1 . . . . 75 TYR N . 25136 1 407 . 1 1 79 79 CYS H H 1 8.278 0.020 . 1 . . . . 76 CYS H . 25136 1 408 . 1 1 79 79 CYS C C 13 177.763 0.3 . 1 . . . . 76 CYS C . 25136 1 409 . 1 1 79 79 CYS CA C 13 64.801 0.3 . 1 . . . . 76 CYS CA . 25136 1 410 . 1 1 79 79 CYS CB C 13 26.382 0.3 . 1 . . . . 76 CYS CB . 25136 1 411 . 1 1 79 79 CYS N N 15 120.148 0.3 . 1 . . . . 76 CYS N . 25136 1 412 . 1 1 80 80 VAL H H 1 8.039 0.020 . 1 . . . . 77 VAL H . 25136 1 413 . 1 1 80 80 VAL C C 13 179.032 0.3 . 1 . . . . 77 VAL C . 25136 1 414 . 1 1 80 80 VAL CA C 13 66.811 0.3 . 1 . . . . 77 VAL CA . 25136 1 415 . 1 1 80 80 VAL CG1 C 13 20.448 0.3 . 1 . . . . 77 VAL CG1 . 25136 1 416 . 1 1 80 80 VAL CG2 C 13 21.837 0.3 . 1 . . . . 77 VAL CG2 . 25136 1 417 . 1 1 80 80 VAL N N 15 121.280 0.3 . 1 . . . . 77 VAL N . 25136 1 418 . 1 1 81 81 PHE H H 1 7.813 0.020 . 1 . . . . 78 PHE H . 25136 1 419 . 1 1 81 81 PHE C C 13 176.991 0.3 . 1 . . . . 78 PHE C . 25136 1 420 . 1 1 81 81 PHE CA C 13 60.043 0.3 . 1 . . . . 78 PHE CA . 25136 1 421 . 1 1 81 81 PHE CB C 13 38.379 0.3 . 1 . . . . 78 PHE CB . 25136 1 422 . 1 1 81 81 PHE N N 15 122.022 0.3 . 1 . . . . 78 PHE N . 25136 1 423 . 1 1 82 82 LEU H H 1 8.210 0.020 . 1 . . . . 79 LEU H . 25136 1 424 . 1 1 82 82 LEU C C 13 178.729 0.3 . 1 . . . . 79 LEU C . 25136 1 425 . 1 1 82 82 LEU CA C 13 57.514 0.3 . 1 . . . . 79 LEU CA . 25136 1 426 . 1 1 82 82 LEU CD2 C 13 26.141 0.3 . 1 . . . . 79 LEU CD2 . 25136 1 427 . 1 1 82 82 LEU N N 15 117.806 0.3 . 1 . . . . 79 LEU N . 25136 1 428 . 1 1 83 83 SER H H 1 7.829 0.020 . 1 . . . . 80 SER H . 25136 1 429 . 1 1 83 83 SER C C 13 175.308 0.3 . 1 . . . . 80 SER C . 25136 1 430 . 1 1 83 83 SER CA C 13 62.076 0.3 . 1 . . . . 80 SER CA . 25136 1 431 . 1 1 83 83 SER CB C 13 63.117 0.3 . 1 . . . . 80 SER CB . 25136 1 432 . 1 1 83 83 SER N N 15 113.715 0.3 . 1 . . . . 80 SER N . 25136 1 433 . 1 1 84 84 CYS H H 1 7.715 0.020 . 1 . . . . 81 CYS H . 25136 1 434 . 1 1 84 84 CYS C C 13 177.741 0.3 . 1 . . . . 81 CYS C . 25136 1 435 . 1 1 84 84 CYS CA C 13 62.553 0.3 . 1 . . . . 81 CYS CA . 25136 1 436 . 1 1 84 84 CYS CB C 13 26.870 0.3 . 1 . . . . 81 CYS CB . 25136 1 437 . 1 1 84 84 CYS N N 15 120.141 0.3 . 1 . . . . 81 CYS N . 25136 1 438 . 1 1 85 85 ILE H H 1 7.752 0.020 . 1 . . . . 82 ILE H . 25136 1 439 . 1 1 85 85 ILE C C 13 178.232 0.3 . 1 . . . . 82 ILE C . 25136 1 440 . 1 1 85 85 ILE CA C 13 63.785 0.3 . 1 . . . . 82 ILE CA . 25136 1 441 . 1 1 85 85 ILE CG1 C 13 30.945 0.3 . 1 . . . . 82 ILE CG1 . 25136 1 442 . 1 1 85 85 ILE CG2 C 13 18.079 0.3 . 1 . . . . 82 ILE CG2 . 25136 1 443 . 1 1 85 85 ILE CD1 C 13 12.007 0.3 . 1 . . . . 82 ILE CD1 . 25136 1 444 . 1 1 85 85 ILE N N 15 118.435 0.3 . 1 . . . . 82 ILE N . 25136 1 445 . 1 1 86 86 ALA H H 1 8.170 0.020 . 1 . . . . 83 ALA H . 25136 1 446 . 1 1 86 86 ALA C C 13 178.867 0.3 . 1 . . . . 83 ALA C . 25136 1 447 . 1 1 86 86 ALA CA C 13 55.192 0.3 . 1 . . . . 83 ALA CA . 25136 1 448 . 1 1 86 86 ALA CB C 13 18.054 0.3 . 1 . . . . 83 ALA CB . 25136 1 449 . 1 1 86 86 ALA N N 15 122.882 0.3 . 1 . . . . 83 ALA N . 25136 1 450 . 1 1 87 87 MET H H 1 7.705 0.020 . 1 . . . . 84 MET H . 25136 1 451 . 1 1 87 87 MET C C 13 177.775 0.3 . 1 . . . . 84 MET C . 25136 1 452 . 1 1 87 87 MET CA C 13 57.213 0.3 . 1 . . . . 84 MET CA . 25136 1 453 . 1 1 87 87 MET CB C 13 32.542 0.3 . 1 . . . . 84 MET CB . 25136 1 454 . 1 1 87 87 MET N N 15 113.644 0.3 . 1 . . . . 84 MET N . 25136 1 455 . 1 1 88 88 MET H H 1 7.824 0.020 . 1 . . . . 85 MET H . 25136 1 456 . 1 1 88 88 MET C C 13 177.170 0.3 . 1 . . . . 85 MET C . 25136 1 457 . 1 1 88 88 MET CA C 13 57.297 0.3 . 1 . . . . 85 MET CA . 25136 1 458 . 1 1 88 88 MET CB C 13 32.200 0.3 . 1 . . . . 85 MET CB . 25136 1 459 . 1 1 88 88 MET N N 15 118.680 0.3 . 1 . . . . 85 MET N . 25136 1 460 . 1 1 89 89 CYS H H 1 7.968 0.020 . 1 . . . . 86 CYS H . 25136 1 461 . 1 1 89 89 CYS C C 13 174.232 0.3 . 1 . . . . 86 CYS C . 25136 1 462 . 1 1 89 89 CYS CA C 13 60.044 0.3 . 1 . . . . 86 CYS CA . 25136 1 463 . 1 1 89 89 CYS CB C 13 28.701 0.3 . 1 . . . . 86 CYS CB . 25136 1 464 . 1 1 89 89 CYS N N 15 117.626 0.3 . 1 . . . . 86 CYS N . 25136 1 465 . 1 1 90 90 ASN H H 1 7.988 0.020 . 1 . . . . 87 ASN H . 25136 1 466 . 1 1 90 90 ASN C C 13 173.804 0.3 . 1 . . . . 87 ASN C . 25136 1 467 . 1 1 90 90 ASN CA C 13 53.289 0.3 . 1 . . . . 87 ASN CA . 25136 1 468 . 1 1 90 90 ASN CB C 13 39.471 0.3 . 1 . . . . 87 ASN CB . 25136 1 469 . 1 1 90 90 ASN N N 15 119.993 0.3 . 1 . . . . 87 ASN N . 25136 1 470 . 1 1 91 91 GLU H H 1 7.663 0.020 . 1 . . . . 88 GLU H . 25136 1 471 . 1 1 91 91 GLU CA C 13 58.039 0.3 . 1 . . . . 88 GLU CA . 25136 1 472 . 1 1 91 91 GLU N N 15 125.532 0.3 . 1 . . . . 88 GLU N . 25136 1 stop_ save_