data_27711 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27711 _Entry.Title ; Chemical shifts of calmodulin C-terminal lobe in complex with KN-93 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-04 _Entry.Accession_date 2018-12-04 _Entry.Last_release_date 2018-12-04 _Entry.Original_release_date 2018-12-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jiri Vlach . . . . 27711 2 Jamil Saad . . . . 27711 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27711 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Saad Lab' . 27711 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27711 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 27711 '15N chemical shifts' 71 27711 '1H chemical shifts' 71 27711 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 . . 2019-04-17 2018-12-04 update BMRB 'update entry citation' 27711 1 . . 2019-02-11 2018-12-04 original author 'original release' 27711 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27711 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30753871 _Citation.Full_citation . _Citation.Title ; The KN-93 Molecule Inhibits Calcium/Calmodulin-Dependent Protein Kinase II (CaMKII) Activity by Binding to Ca ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 1440 _Citation.Page_last 1459 _Citation.Year 2019 _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 Melanie Wong M. H. . . 27711 1 2 Alexandra Samal A. B. . . 27711 1 3 Mike Lee M. . . . 27711 1 4 Jiri Vlach J. . . . 27711 1 5 Nikolai Novikov N. . . . 27711 1 6 Anita Niedziela-Majka A. . . . 27711 1 7 Joy Feng J. Y. . . 27711 1 8 Dmitry Koltun D. O. . . 27711 1 9 Katherine Brendza K. M. . . 27711 1 10 'Hyock Joo' Kwon H. J. . . 27711 1 11 Brian Schultz B. E. . . 27711 1 12 Roman Sakowicz R. . . . 27711 1 13 Jamil Saad J. S. . . 27711 1 14 Giuseppe Papalia G. A. . . 27711 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27711 _Assembly.ID 1 _Assembly.Name CaM-C _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'not present' _Assembly.Molecular_mass 8395.0952 _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 CaM-C 1 $CaM-C A . yes native no no . . . 27711 1 2 Ca 2 $entity_CA B . no native no no . . . 27711 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CaM-C _Entity.Sf_category entity _Entity.Sf_framecode CaM-C _Entity.Entry_ID 27711 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CaM-C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKDTDSEEEIREAFRVFDKD GNGYISAAELRHVMTNLGEK LTDEEVDEMIREADIDGDGQ VNYEEFVQMMTAK ; _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 76-148' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8395.0952 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details calmodulin _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 GenBank AAA40864.1 . AAA40864.1 . . . . . . . . . . . . . . 27711 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 . 27711 1 2 . LYS . 27711 1 3 . ASP . 27711 1 4 . THR . 27711 1 5 . ASP . 27711 1 6 . SER . 27711 1 7 . GLU . 27711 1 8 . GLU . 27711 1 9 . GLU . 27711 1 10 . ILE . 27711 1 11 . ARG . 27711 1 12 . GLU . 27711 1 13 . ALA . 27711 1 14 . PHE . 27711 1 15 . ARG . 27711 1 16 . VAL . 27711 1 17 . PHE . 27711 1 18 . ASP . 27711 1 19 . LYS . 27711 1 20 . ASP . 27711 1 21 . GLY . 27711 1 22 . ASN . 27711 1 23 . GLY . 27711 1 24 . TYR . 27711 1 25 . ILE . 27711 1 26 . SER . 27711 1 27 . ALA . 27711 1 28 . ALA . 27711 1 29 . GLU . 27711 1 30 . LEU . 27711 1 31 . ARG . 27711 1 32 . HIS . 27711 1 33 . VAL . 27711 1 34 . MET . 27711 1 35 . THR . 27711 1 36 . ASN . 27711 1 37 . LEU . 27711 1 38 . GLY . 27711 1 39 . GLU . 27711 1 40 . LYS . 27711 1 41 . LEU . 27711 1 42 . THR . 27711 1 43 . ASP . 27711 1 44 . GLU . 27711 1 45 . GLU . 27711 1 46 . VAL . 27711 1 47 . ASP . 27711 1 48 . GLU . 27711 1 49 . MET . 27711 1 50 . ILE . 27711 1 51 . ARG . 27711 1 52 . GLU . 27711 1 53 . ALA . 27711 1 54 . ASP . 27711 1 55 . ILE . 27711 1 56 . ASP . 27711 1 57 . GLY . 27711 1 58 . ASP . 27711 1 59 . GLY . 27711 1 60 . GLN . 27711 1 61 . VAL . 27711 1 62 . ASN . 27711 1 63 . TYR . 27711 1 64 . GLU . 27711 1 65 . GLU . 27711 1 66 . PHE . 27711 1 67 . VAL . 27711 1 68 . GLN . 27711 1 69 . MET . 27711 1 70 . MET . 27711 1 71 . THR . 27711 1 72 . ALA . 27711 1 73 . LYS . 27711 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 27711 1 . LYS 2 2 27711 1 . ASP 3 3 27711 1 . THR 4 4 27711 1 . ASP 5 5 27711 1 . SER 6 6 27711 1 . GLU 7 7 27711 1 . GLU 8 8 27711 1 . GLU 9 9 27711 1 . ILE 10 10 27711 1 . ARG 11 11 27711 1 . GLU 12 12 27711 1 . ALA 13 13 27711 1 . PHE 14 14 27711 1 . ARG 15 15 27711 1 . VAL 16 16 27711 1 . PHE 17 17 27711 1 . ASP 18 18 27711 1 . LYS 19 19 27711 1 . ASP 20 20 27711 1 . GLY 21 21 27711 1 . ASN 22 22 27711 1 . GLY 23 23 27711 1 . TYR 24 24 27711 1 . ILE 25 25 27711 1 . SER 26 26 27711 1 . ALA 27 27 27711 1 . ALA 28 28 27711 1 . GLU 29 29 27711 1 . LEU 30 30 27711 1 . ARG 31 31 27711 1 . HIS 32 32 27711 1 . VAL 33 33 27711 1 . MET 34 34 27711 1 . THR 35 35 27711 1 . ASN 36 36 27711 1 . LEU 37 37 27711 1 . GLY 38 38 27711 1 . GLU 39 39 27711 1 . LYS 40 40 27711 1 . LEU 41 41 27711 1 . THR 42 42 27711 1 . ASP 43 43 27711 1 . GLU 44 44 27711 1 . GLU 45 45 27711 1 . VAL 46 46 27711 1 . ASP 47 47 27711 1 . GLU 48 48 27711 1 . MET 49 49 27711 1 . ILE 50 50 27711 1 . ARG 51 51 27711 1 . GLU 52 52 27711 1 . ALA 53 53 27711 1 . ASP 54 54 27711 1 . ILE 55 55 27711 1 . ASP 56 56 27711 1 . GLY 57 57 27711 1 . ASP 58 58 27711 1 . GLY 59 59 27711 1 . GLN 60 60 27711 1 . VAL 61 61 27711 1 . ASN 62 62 27711 1 . TYR 63 63 27711 1 . GLU 64 64 27711 1 . GLU 65 65 27711 1 . PHE 66 66 27711 1 . VAL 67 67 27711 1 . GLN 68 68 27711 1 . MET 69 69 27711 1 . MET 70 70 27711 1 . THR 71 71 27711 1 . ALA 72 72 27711 1 . LYS 73 73 27711 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27711 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _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 27711 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 27711 2 CA 'Three letter code' 27711 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 27711 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 27711 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CaM-C . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27711 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 27711 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CaM-C . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21 . . . . . pET28 . . . 27711 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 27711 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27711 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27711 CA [Ca++] SMILES CACTVS 3.341 27711 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27711 CA [Ca+2] SMILES ACDLabs 10.04 27711 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27711 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27711 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 27711 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27711 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 . 27711 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_s1 _Sample.Sf_category sample _Sample.Sf_framecode s1 _Sample.Entry_ID 27711 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CaM-C '[[U-95% 15N]]' . . 1 $CaM-C . . 0.3 . . mM . . . . 27711 1 2 KN93 'natural abundance' . . . . . . 0.5 . . mM . . . . 27711 1 3 Tris 'natural abundance' . . . . . . 25 . . mM . . . . 27711 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27711 1 5 CaCl2 '[U-100% 15N]' . . . . . . 5 . . mM . . . . 27711 1 stop_ save_ save_s2 _Sample.Sf_category sample _Sample.Sf_framecode s2 _Sample.Entry_ID 27711 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 CaM-C '[U-95% 13C; U-95% 15N]' . . 1 $CaM-C . . 0.4 . . mM . . . . 27711 2 2 KN93 'natural abundance' . . . . . . 0.6 . . mM . . . . 27711 2 3 Tris 'natural abundance' . . . . . . 25 . . mM . . . . 27711 2 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27711 2 5 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 27711 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond1 _Sample_condition_list.Entry_ID 27711 _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' 0.110 . M 27711 1 pH 7.000 . pH 27711 1 pressure 1.000 . atm 27711 1 temperature 305.000 . K 27711 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27711 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27711 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 27711 1 stop_ save_ save_nmrDraw _Software.Sf_category software _Software.Sf_framecode nmrDraw _Software.Entry_ID 27711 _Software.ID 2 _Software.Type . _Software.Name nmrDraw _Software.Version any _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio' . . 27711 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum analysis' 27711 2 'Spectrum display' 27711 2 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 27711 _Software.ID 3 _Software.Type . _Software.Name nmrPipe _Software.Version any _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio' . . 27711 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 27711 3 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 27711 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27711 _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 br600 Bruker Avance . 600 . . . 27711 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 27711 _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/HMQC' no . . . . . . . . . . 1 $s1 isotropic . . 1 $cond1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27711 1 2 '3D HNCA' no . . . . . . . . . . 2 $s2 isotropic . . 1 $cond1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27711 1 3 'HNcoCA (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 2 $s2 isotropic . . 1 $cond1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27711 1 4 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 2 $s2 isotropic . . 1 $cond1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27711 1 5 '3D HNCACB' no . . . . . . . . . . 2 $s2 isotropic . . 1 $cond1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27711 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 27711 _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 . . . . . 27711 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27711 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27711 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27711 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _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/HMQC' 1 $s1 isotropic 27711 1 2 '3D HNCA' 2 $s2 isotropic 27711 1 3 'HNcoCA (H[N[co[{CA|ca[C]}]]])' 2 $s2 isotropic 27711 1 4 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' 2 $s2 isotropic 27711 1 5 '3D HNCACB' 2 $s2 isotropic 27711 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 $CcpNmr_Analysis . . 27711 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS CA C 13 56.534 0.009 . 1 . . 167 . . 2 LYS CA . 27711 1 2 . 1 1 2 2 LYS CB C 13 33.233 0.018 . 1 . . 168 . . 2 LYS CB . 27711 1 3 . 1 1 3 3 ASP H H 1 8.543 0.003 . 1 . . 68 . . 3 ASP H . 27711 1 4 . 1 1 3 3 ASP CA C 13 54.748 0.011 . 1 . . 166 . . 3 ASP CA . 27711 1 5 . 1 1 3 3 ASP CB C 13 40.975 0.003 . 1 . . 169 . . 3 ASP CB . 27711 1 6 . 1 1 3 3 ASP N N 15 122.042 0.023 . 1 . . 69 . . 3 ASP N . 27711 1 7 . 1 1 4 4 THR H H 1 8.033 0.003 . 1 . . 119 . . 4 THR H . 27711 1 8 . 1 1 4 4 THR CA C 13 61.953 0.013 . 1 . . 170 . . 4 THR CA . 27711 1 9 . 1 1 4 4 THR CB C 13 69.640 0.019 . 1 . . 171 . . 4 THR CB . 27711 1 10 . 1 1 4 4 THR N N 15 113.149 0.031 . 1 . . 120 . . 4 THR N . 27711 1 11 . 1 1 5 5 ASP H H 1 8.336 0.003 . 1 . . 1 . . 5 ASP H . 27711 1 12 . 1 1 5 5 ASP CA C 13 54.708 0.02 . 1 . . 172 . . 5 ASP CA . 27711 1 13 . 1 1 5 5 ASP CB C 13 41.246 0.01 . 1 . . 173 . . 5 ASP CB . 27711 1 14 . 1 1 5 5 ASP N N 15 122.797 0.024 . 1 . . 2 . . 5 ASP N . 27711 1 15 . 1 1 6 6 SER H H 1 8.357 0.003 . 1 . . 62 . . 6 SER H . 27711 1 16 . 1 1 6 6 SER CA C 13 58.938 0.008 . 1 . . 174 . . 6 SER CA . 27711 1 17 . 1 1 6 6 SER CB C 13 63.821 0.004 . 1 . . 175 . . 6 SER CB . 27711 1 18 . 1 1 6 6 SER N N 15 116.578 0.015 . 1 . . 63 . . 6 SER N . 27711 1 19 . 1 1 7 7 GLU H H 1 8.517 0.004 . 1 . . 98 . . 7 GLU H . 27711 1 20 . 1 1 7 7 GLU CA C 13 58.799 0.027 . 1 . . 176 . . 7 GLU CA . 27711 1 21 . 1 1 7 7 GLU CB C 13 29.553 0.006 . 1 . . 177 . . 7 GLU CB . 27711 1 22 . 1 1 7 7 GLU N N 15 122.812 0.026 . 1 . . 99 . . 7 GLU N . 27711 1 23 . 1 1 8 8 GLU H H 1 8.351 0.004 . 1 . . 9 . . 8 GLU H . 27711 1 24 . 1 1 8 8 GLU CA C 13 59.655 0.015 . 1 . . 181 . . 8 GLU CA . 27711 1 25 . 1 1 8 8 GLU CB C 13 29.261 0.012 . 1 . . 182 . . 8 GLU CB . 27711 1 26 . 1 1 8 8 GLU N N 15 119.513 0.03 . 1 . . 10 . . 8 GLU N . 27711 1 27 . 1 1 9 9 GLU H H 1 8.134 0.002 . 1 . . 84 . . 9 GLU H . 27711 1 28 . 1 1 9 9 GLU CA C 13 59.468 0.031 . 1 . . 183 . . 9 GLU CA . 27711 1 29 . 1 1 9 9 GLU CB C 13 29.565 0.026 . 1 . . 184 . . 9 GLU CB . 27711 1 30 . 1 1 9 9 GLU N N 15 118.741 0.027 . 1 . . 85 . . 9 GLU N . 27711 1 31 . 1 1 10 10 ILE H H 1 7.995 0.003 . 1 . . 121 . . 10 ILE H . 27711 1 32 . 1 1 10 10 ILE CA C 13 65.281 0.007 . 1 . . 185 . . 10 ILE CA . 27711 1 33 . 1 1 10 10 ILE CB C 13 37.417 0.004 . 1 . . 186 . . 10 ILE CB . 27711 1 34 . 1 1 10 10 ILE N N 15 121.947 0.018 . 1 . . 122 . . 10 ILE N . 27711 1 35 . 1 1 11 11 ARG H H 1 8.465 0.003 . 1 . . 32 . . 11 ARG H . 27711 1 36 . 1 1 11 11 ARG CA C 13 60.085 0.015 . 1 . . 187 . . 11 ARG CA . 27711 1 37 . 1 1 11 11 ARG CB C 13 29.829 0.018 . 1 . . 188 . . 11 ARG CB . 27711 1 38 . 1 1 11 11 ARG N N 15 121.533 0.022 . 1 . . 33 . . 11 ARG N . 27711 1 39 . 1 1 12 12 GLU H H 1 8.152 0.003 . 1 . . 157 . . 12 GLU H . 27711 1 40 . 1 1 12 12 GLU CA C 13 59.033 0.014 . 1 . . 189 . . 12 GLU CA . 27711 1 41 . 1 1 12 12 GLU CB C 13 29.193 0.022 . 1 . . 190 . . 12 GLU CB . 27711 1 42 . 1 1 12 12 GLU N N 15 118.395 0.019 . 1 . . 158 . . 12 GLU N . 27711 1 43 . 1 1 13 13 ALA H H 1 7.962 0.002 . 1 . . 76 . . 13 ALA H . 27711 1 44 . 1 1 13 13 ALA CA C 13 55.195 0.012 . 1 . . 192 . . 13 ALA CA . 27711 1 45 . 1 1 13 13 ALA CB C 13 17.926 0.009 . 1 . . 191 . . 13 ALA CB . 27711 1 46 . 1 1 13 13 ALA N N 15 121.862 0.021 . 1 . . 77 . . 13 ALA N . 27711 1 47 . 1 1 14 14 PHE H H 1 8.539 0.003 . 1 . . 144 . . 14 PHE H . 27711 1 48 . 1 1 14 14 PHE CA C 13 62.293 0.013 . 1 . . 193 . . 14 PHE CA . 27711 1 49 . 1 1 14 14 PHE CB C 13 39.117 0.01 . 1 . . 194 . . 14 PHE CB . 27711 1 50 . 1 1 14 14 PHE N N 15 118.706 0.012 . 1 . . 145 . . 14 PHE N . 27711 1 51 . 1 1 15 15 ARG H H 1 7.758 0.003 . 1 . . 48 . . 15 ARG H . 27711 1 52 . 1 1 15 15 ARG CA C 13 58.776 0.016 . 1 . . 195 . . 15 ARG CA . 27711 1 53 . 1 1 15 15 ARG CB C 13 30.269 0.01 . 1 . . 196 . . 15 ARG CB . 27711 1 54 . 1 1 15 15 ARG N N 15 115.811 0.014 . 1 . . 49 . . 15 ARG N . 27711 1 55 . 1 1 16 16 VAL H H 1 7.444 0.003 . 1 . . 132 . . 16 VAL H . 27711 1 56 . 1 1 16 16 VAL CA C 13 65.824 0.009 . 1 . . 198 . . 16 VAL CA . 27711 1 57 . 1 1 16 16 VAL CB C 13 31.264 0.009 . 1 . . 197 . . 16 VAL CB . 27711 1 58 . 1 1 16 16 VAL N N 15 118.887 0.008 . 1 . . 133 . . 16 VAL N . 27711 1 59 . 1 1 17 17 PHE H H 1 7.050 0.003 . 1 . . 136 . . 17 PHE H . 27711 1 60 . 1 1 17 17 PHE CA C 13 60.501 0.009 . 1 . . 200 . . 17 PHE CA . 27711 1 61 . 1 1 17 17 PHE CB C 13 41.180 0.026 . 1 . . 199 . . 17 PHE CB . 27711 1 62 . 1 1 17 17 PHE N N 15 115.019 0.017 . 1 . . 137 . . 17 PHE N . 27711 1 63 . 1 1 18 18 ASP H H 1 7.896 0.003 . 1 . . 106 . . 18 ASP H . 27711 1 64 . 1 1 18 18 ASP CA C 13 52.389 0.005 . 1 . . 201 . . 18 ASP CA . 27711 1 65 . 1 1 18 18 ASP CB C 13 38.439 0.023 . 1 . . 202 . . 18 ASP CB . 27711 1 66 . 1 1 18 18 ASP N N 15 116.357 0.01 . 1 . . 107 . . 18 ASP N . 27711 1 67 . 1 1 19 19 LYS H H 1 7.892 0.003 . 1 . . 90 . . 19 LYS H . 27711 1 68 . 1 1 19 19 LYS CA C 13 58.822 0.012 . 1 . . 203 . . 19 LYS CA . 27711 1 69 . 1 1 19 19 LYS CB C 13 32.557 0.007 . 1 . . 204 . . 19 LYS CB . 27711 1 70 . 1 1 19 19 LYS N N 15 126.122 0.03 . 1 . . 91 . . 19 LYS N . 27711 1 71 . 1 1 20 20 ASP H H 1 8.191 0.003 . 1 . . 42 . . 20 ASP H . 27711 1 72 . 1 1 20 20 ASP CA C 13 53.002 0.019 . 1 . . 206 . . 20 ASP CA . 27711 1 73 . 1 1 20 20 ASP CB C 13 39.525 0.028 . 1 . . 205 . . 20 ASP CB . 27711 1 74 . 1 1 20 20 ASP N N 15 114.253 0.019 . 1 . . 43 . . 20 ASP N . 27711 1 75 . 1 1 21 21 GLY H H 1 7.763 0.003 . 1 . . 80 . . 21 GLY H . 27711 1 76 . 1 1 21 21 GLY CA C 13 47.091 0.011 . 1 . . 178 . . 21 GLY CA . 27711 1 77 . 1 1 21 21 GLY N N 15 109.172 0.029 . 1 . . 81 . . 21 GLY N . 27711 1 78 . 1 1 22 22 ASN H H 1 8.347 0.003 . 1 . . 102 . . 22 ASN H . 27711 1 79 . 1 1 22 22 ASN CA C 13 52.608 0.011 . 1 . . 180 . . 22 ASN CA . 27711 1 80 . 1 1 22 22 ASN CB C 13 38.143 0.025 . 1 . . 179 . . 22 ASN CB . 27711 1 81 . 1 1 22 22 ASN N N 15 119.604 0.017 . 1 . . 103 . . 22 ASN N . 27711 1 82 . 1 1 23 23 GLY H H 1 10.635 0.003 . 1 . . 56 . . 23 GLY H . 27711 1 83 . 1 1 23 23 GLY CA C 13 45.049 0.016 . 1 . . 207 . . 23 GLY CA . 27711 1 84 . 1 1 23 23 GLY N N 15 112.862 0.032 . 1 . . 57 . . 23 GLY N . 27711 1 85 . 1 1 24 24 TYR H H 1 7.656 0.003 . 1 . . 34 . . 24 TYR H . 27711 1 86 . 1 1 24 24 TYR CA C 13 56.121 0.005 . 1 . . 209 . . 24 TYR CA . 27711 1 87 . 1 1 24 24 TYR CB C 13 43.026 0.021 . 1 . . 208 . . 24 TYR CB . 27711 1 88 . 1 1 24 24 TYR N N 15 116.149 0.008 . 1 . . 35 . . 24 TYR N . 27711 1 89 . 1 1 25 25 ILE H H 1 10.150 0.002 . 1 . . 125 . . 25 ILE H . 27711 1 90 . 1 1 25 25 ILE CA C 13 61.039 0.018 . 1 . . 210 . . 25 ILE CA . 27711 1 91 . 1 1 25 25 ILE CB C 13 39.097 0.021 . 1 . . 211 . . 25 ILE CB . 27711 1 92 . 1 1 25 25 ILE N N 15 127.496 0.029 . 1 . . 126 . . 25 ILE N . 27711 1 93 . 1 1 26 26 SER H H 1 8.878 0.003 . 1 . . 24 . . 26 SER H . 27711 1 94 . 1 1 26 26 SER CA C 13 55.565 0.014 . 1 . . 212 . . 26 SER CA . 27711 1 95 . 1 1 26 26 SER CB C 13 66.911 0.02 . 1 . . 213 . . 26 SER CB . 27711 1 96 . 1 1 26 26 SER N N 15 123.301 0.028 . 1 . . 25 . . 26 SER N . 27711 1 97 . 1 1 27 27 ALA H H 1 9.194 0.003 . 1 . . 138 . . 27 ALA H . 27711 1 98 . 1 1 27 27 ALA CA C 13 55.884 0.018 . 1 . . 214 . . 27 ALA CA . 27711 1 99 . 1 1 27 27 ALA CB C 13 17.981 0.004 . 1 . . 215 . . 27 ALA CB . 27711 1 100 . 1 1 27 27 ALA N N 15 122.980 0.014 . 1 . . 139 . . 27 ALA N . 27711 1 101 . 1 1 28 28 ALA H H 1 8.216 0.003 . 1 . . 74 . . 28 ALA H . 27711 1 102 . 1 1 28 28 ALA CA C 13 55.144 0.016 . 1 . . 217 . . 28 ALA CA . 27711 1 103 . 1 1 28 28 ALA CB C 13 18.324 0.019 . 1 . . 216 . . 28 ALA CB . 27711 1 104 . 1 1 28 28 ALA N N 15 118.493 0.008 . 1 . . 75 . . 28 ALA N . 27711 1 105 . 1 1 29 29 GLU H H 1 7.872 0.003 . 1 . . 78 . . 29 GLU H . 27711 1 106 . 1 1 29 29 GLU CA C 13 59.501 0.01 . 1 . . 218 . . 29 GLU CA . 27711 1 107 . 1 1 29 29 GLU CB C 13 29.093 0.003 . 1 . . 219 . . 29 GLU CB . 27711 1 108 . 1 1 29 29 GLU N N 15 120.429 0.014 . 1 . . 79 . . 29 GLU N . 27711 1 109 . 1 1 30 30 LEU H H 1 8.479 0.003 . 1 . . 86 . . 30 LEU H . 27711 1 110 . 1 1 30 30 LEU CA C 13 58.679 0.012 . 1 . . 221 . . 30 LEU CA . 27711 1 111 . 1 1 30 30 LEU CB C 13 41.776 0.009 . 1 . . 220 . . 30 LEU CB . 27711 1 112 . 1 1 30 30 LEU N N 15 121.164 0.028 . 1 . . 87 . . 30 LEU N . 27711 1 113 . 1 1 31 31 ARG H H 1 8.690 0.003 . 1 . . 58 . . 31 ARG H . 27711 1 114 . 1 1 31 31 ARG CA C 13 59.941 0.018 . 1 . . 222 . . 31 ARG CA . 27711 1 115 . 1 1 31 31 ARG CB C 13 30.467 0.01 . 1 . . 223 . . 31 ARG CB . 27711 1 116 . 1 1 31 31 ARG N N 15 117.932 0.017 . 1 . . 59 . . 31 ARG N . 27711 1 117 . 1 1 32 32 HIS H H 1 8.030 0.003 . 1 . . 15 . . 32 HIS H . 27711 1 118 . 1 1 32 32 HIS CA C 13 59.810 0.02 . 1 . . 224 . . 32 HIS CA . 27711 1 119 . 1 1 32 32 HIS CB C 13 30.281 0.012 . 1 . . 225 . . 32 HIS CB . 27711 1 120 . 1 1 32 32 HIS N N 15 119.281 0.01 . 1 . . 16 . . 32 HIS N . 27711 1 121 . 1 1 33 33 VAL H H 1 8.087 0.003 . 1 . . 28 . . 33 VAL H . 27711 1 122 . 1 1 33 33 VAL CA C 13 66.650 0.007 . 1 . . 227 . . 33 VAL CA . 27711 1 123 . 1 1 33 33 VAL CB C 13 31.741 0.016 . 1 . . 226 . . 33 VAL CB . 27711 1 124 . 1 1 33 33 VAL N N 15 119.252 0.012 . 1 . . 29 . . 33 VAL N . 27711 1 125 . 1 1 34 34 MET H H 1 8.379 0.003 . 1 . . 13 . . 34 MET H . 27711 1 126 . 1 1 34 34 MET CA C 13 57.588 0.017 . 1 . . 228 . . 34 MET CA . 27711 1 127 . 1 1 34 34 MET CB C 13 31.185 0.006 . 1 . . 229 . . 34 MET CB . 27711 1 128 . 1 1 34 34 MET N N 15 116.189 0.02 . 1 . . 14 . . 34 MET N . 27711 1 129 . 1 1 35 35 THR H H 1 8.259 0.003 . 1 . . 161 . . 35 THR H . 27711 1 130 . 1 1 35 35 THR CA C 13 66.525 0.034 . 1 . . 231 . . 35 THR CA . 27711 1 131 . 1 1 35 35 THR CB C 13 68.618 0.015 . 1 . . 230 . . 35 THR CB . 27711 1 132 . 1 1 35 35 THR N N 15 115.752 0.013 . 1 . . 162 . . 35 THR N . 27711 1 133 . 1 1 36 36 ASN H H 1 7.798 0.002 . 1 . . 104 . . 36 ASN H . 27711 1 134 . 1 1 36 36 ASN CA C 13 55.940 0.014 . 1 . . 232 . . 36 ASN CA . 27711 1 135 . 1 1 36 36 ASN CB C 13 38.179 0.009 . 1 . . 233 . . 36 ASN CB . 27711 1 136 . 1 1 36 36 ASN N N 15 122.779 0.041 . 1 . . 105 . . 36 ASN N . 27711 1 137 . 1 1 37 37 LEU H H 1 7.842 0.003 . 1 . . 96 . . 37 LEU H . 27711 1 138 . 1 1 37 37 LEU CA C 13 55.331 0.007 . 1 . . 235 . . 37 LEU CA . 27711 1 139 . 1 1 37 37 LEU CB C 13 42.243 0.019 . 1 . . 234 . . 37 LEU CB . 27711 1 140 . 1 1 37 37 LEU N N 15 118.817 0.013 . 1 . . 97 . . 37 LEU N . 27711 1 141 . 1 1 38 38 GLY H H 1 7.807 0.004 . 1 . . 117 . . 38 GLY H . 27711 1 142 . 1 1 38 38 GLY CA C 13 45.331 0.011 . 1 . . 236 . . 38 GLY CA . 27711 1 143 . 1 1 38 38 GLY N N 15 106.999 0.036 . 1 . . 118 . . 38 GLY N . 27711 1 144 . 1 1 39 39 GLU H H 1 7.901 0.003 . 1 . . 66 . . 39 GLU H . 27711 1 145 . 1 1 39 39 GLU CA C 13 55.191 0.006 . 1 . . 238 . . 39 GLU CA . 27711 1 146 . 1 1 39 39 GLU CB C 13 30.292 0.019 . 1 . . 237 . . 39 GLU CB . 27711 1 147 . 1 1 39 39 GLU N N 15 120.313 0.016 . 1 . . 67 . . 39 GLU N . 27711 1 148 . 1 1 40 40 LYS H H 1 8.629 0.003 . 1 . . 108 . . 40 LYS H . 27711 1 149 . 1 1 40 40 LYS CA C 13 55.490 0.01 . 1 . . 240 . . 40 LYS CA . 27711 1 150 . 1 1 40 40 LYS CB C 13 31.818 0.021 . 1 . . 239 . . 40 LYS CB . 27711 1 151 . 1 1 40 40 LYS N N 15 125.010 0.035 . 1 . . 109 . . 40 LYS N . 27711 1 152 . 1 1 41 41 LEU H H 1 8.019 0.003 . 1 . . 128 . . 41 LEU H . 27711 1 153 . 1 1 41 41 LEU CA C 13 53.827 0.009 . 1 . . 241 . . 41 LEU CA . 27711 1 154 . 1 1 41 41 LEU CB C 13 45.096 0.006 . 1 . . 242 . . 41 LEU CB . 27711 1 155 . 1 1 41 41 LEU N N 15 124.761 0.03 . 1 . . 129 . . 41 LEU N . 27711 1 156 . 1 1 42 42 THR H H 1 9.226 0.004 . 1 . . 148 . . 42 THR H . 27711 1 157 . 1 1 42 42 THR CA C 13 60.623 0.008 . 1 . . 244 . . 42 THR CA . 27711 1 158 . 1 1 42 42 THR CB C 13 71.213 0.019 . 1 . . 243 . . 42 THR CB . 27711 1 159 . 1 1 42 42 THR N N 15 114.801 0.012 . 1 . . 149 . . 42 THR N . 27711 1 160 . 1 1 43 43 ASP H H 1 8.882 0.003 . 1 . . 100 . . 43 ASP H . 27711 1 161 . 1 1 43 43 ASP CA C 13 57.975 0.01 . 1 . . 245 . . 43 ASP CA . 27711 1 162 . 1 1 43 43 ASP CB C 13 39.580 . . 1 . . 246 . . 43 ASP CB . 27711 1 163 . 1 1 43 43 ASP N N 15 121.073 0.015 . 1 . . 101 . . 43 ASP N . 27711 1 164 . 1 1 44 44 GLU H H 1 8.646 0.003 . 1 . . 113 . . 44 GLU H . 27711 1 165 . 1 1 44 44 GLU CA C 13 59.942 0.02 . 1 . . 247 . . 44 GLU CA . 27711 1 166 . 1 1 44 44 GLU CB C 13 29.015 0.005 . 1 . . 248 . . 44 GLU CB . 27711 1 167 . 1 1 44 44 GLU N N 15 119.137 0.015 . 1 . . 114 . . 44 GLU N . 27711 1 168 . 1 1 45 45 GLU H H 1 7.730 0.003 . 1 . . 52 . . 45 GLU H . 27711 1 169 . 1 1 45 45 GLU CA C 13 59.301 0.016 . 1 . . 249 . . 45 GLU CA . 27711 1 170 . 1 1 45 45 GLU CB C 13 30.434 0.028 . 1 . . 250 . . 45 GLU CB . 27711 1 171 . 1 1 45 45 GLU N N 15 120.648 0.017 . 1 . . 53 . . 45 GLU N . 27711 1 172 . 1 1 46 46 VAL H H 1 7.997 0.003 . 1 . . 154 . . 46 VAL H . 27711 1 173 . 1 1 46 46 VAL CA C 13 66.884 0.008 . 1 . . 252 . . 46 VAL CA . 27711 1 174 . 1 1 46 46 VAL CB C 13 31.391 0.017 . 1 . . 251 . . 46 VAL CB . 27711 1 175 . 1 1 46 46 VAL N N 15 120.776 0.016 . 1 . . 155 . . 46 VAL N . 27711 1 176 . 1 1 47 47 ASP H H 1 7.990 0.003 . 1 . . 159 . . 47 ASP H . 27711 1 177 . 1 1 47 47 ASP CA C 13 57.584 0.021 . 1 . . 253 . . 47 ASP CA . 27711 1 178 . 1 1 47 47 ASP CB C 13 40.460 0.006 . 1 . . 254 . . 47 ASP CB . 27711 1 179 . 1 1 47 47 ASP N N 15 119.253 0.021 . 1 . . 160 . . 47 ASP N . 27711 1 180 . 1 1 48 48 GLU H H 1 7.996 0.003 . 1 . . 36 . . 48 GLU H . 27711 1 181 . 1 1 48 48 GLU CA C 13 59.115 0.013 . 1 . . 256 . . 48 GLU CA . 27711 1 182 . 1 1 48 48 GLU CB C 13 29.258 0.008 . 1 . . 255 . . 48 GLU CB . 27711 1 183 . 1 1 48 48 GLU N N 15 119.552 0.011 . 1 . . 37 . . 48 GLU N . 27711 1 184 . 1 1 49 49 MET H H 1 7.794 0.003 . 1 . . 130 . . 49 MET H . 27711 1 185 . 1 1 49 49 MET CA C 13 59.729 0.012 . 1 . . 257 . . 49 MET CA . 27711 1 186 . 1 1 49 49 MET CB C 13 33.718 0.016 . 1 . . 258 . . 49 MET CB . 27711 1 187 . 1 1 49 49 MET N N 15 119.773 0.015 . 1 . . 131 . . 49 MET N . 27711 1 188 . 1 1 50 50 ILE H H 1 7.804 0.003 . 1 . . 38 . . 50 ILE H . 27711 1 189 . 1 1 50 50 ILE CA C 13 63.042 0.012 . 1 . . 260 . . 50 ILE CA . 27711 1 190 . 1 1 50 50 ILE CB C 13 35.974 0.004 . 1 . . 259 . . 50 ILE CB . 27711 1 191 . 1 1 50 50 ILE N N 15 117.877 0.02 . 1 . . 39 . . 50 ILE N . 27711 1 192 . 1 1 51 51 ARG H H 1 8.248 0.003 . 1 . . 54 . . 51 ARG H . 27711 1 193 . 1 1 51 51 ARG CA C 13 59.707 0.01 . 1 . . 261 . . 51 ARG CA . 27711 1 194 . 1 1 51 51 ARG CB C 13 30.238 0.01 . 1 . . 262 . . 51 ARG CB . 27711 1 195 . 1 1 51 51 ARG N N 15 118.206 0.025 . 1 . . 55 . . 51 ARG N . 27711 1 196 . 1 1 52 52 GLU H H 1 7.983 0.003 . 1 . . 140 . . 52 GLU H . 27711 1 197 . 1 1 52 52 GLU CA C 13 58.623 0.015 . 1 . . 264 . . 52 GLU CA . 27711 1 198 . 1 1 52 52 GLU CB C 13 29.461 0.017 . 1 . . 263 . . 52 GLU CB . 27711 1 199 . 1 1 52 52 GLU N N 15 116.397 0.011 . 1 . . 141 . . 52 GLU N . 27711 1 200 . 1 1 53 53 ALA H H 1 7.285 0.003 . 1 . . 146 . . 53 ALA H . 27711 1 201 . 1 1 53 53 ALA CA C 13 51.870 0.012 . 1 . . 265 . . 53 ALA CA . 27711 1 202 . 1 1 53 53 ALA CB C 13 21.382 0.01 . 1 . . 266 . . 53 ALA CB . 27711 1 203 . 1 1 53 53 ALA N N 15 118.559 0.006 . 1 . . 147 . . 53 ALA N . 27711 1 204 . 1 1 54 54 ASP H H 1 7.999 0.003 . 1 . . 46 . . 54 ASP H . 27711 1 205 . 1 1 54 54 ASP CA C 13 54.093 0.013 . 1 . . 268 . . 54 ASP CA . 27711 1 206 . 1 1 54 54 ASP CB C 13 40.554 0.013 . 1 . . 267 . . 54 ASP CB . 27711 1 207 . 1 1 54 54 ASP N N 15 118.111 0.015 . 1 . . 47 . . 54 ASP N . 27711 1 208 . 1 1 55 55 ILE H H 1 8.170 0.003 . 1 . . 82 . . 55 ILE H . 27711 1 209 . 1 1 55 55 ILE CA C 13 63.528 0.007 . 1 . . 269 . . 55 ILE CA . 27711 1 210 . 1 1 55 55 ILE CB C 13 38.545 0.011 . 1 . . 270 . . 55 ILE CB . 27711 1 211 . 1 1 55 55 ILE N N 15 127.661 0.023 . 1 . . 83 . . 55 ILE N . 27711 1 212 . 1 1 56 56 ASP H H 1 8.413 0.003 . 1 . . 164 . . 56 ASP H . 27711 1 213 . 1 1 56 56 ASP CA C 13 53.975 0.018 . 1 . . 272 . . 56 ASP CA . 27711 1 214 . 1 1 56 56 ASP CB C 13 39.903 0.007 . 1 . . 271 . . 56 ASP CB . 27711 1 215 . 1 1 56 56 ASP N N 15 116.701 0.016 . 1 . . 165 . . 56 ASP N . 27711 1 216 . 1 1 57 57 GLY H H 1 7.661 0.004 . 1 . . 72 . . 57 GLY H . 27711 1 217 . 1 1 57 57 GLY CA C 13 47.457 0.008 . 1 . . 273 . . 57 GLY CA . 27711 1 218 . 1 1 57 57 GLY N N 15 108.809 0.039 . 1 . . 73 . . 57 GLY N . 27711 1 219 . 1 1 58 58 ASP H H 1 8.390 0.003 . 1 . . 5 . . 58 ASP H . 27711 1 220 . 1 1 58 58 ASP CA C 13 53.719 0.014 . 1 . . 275 . . 58 ASP CA . 27711 1 221 . 1 1 58 58 ASP CB C 13 40.022 0.02 . 1 . . 274 . . 58 ASP CB . 27711 1 222 . 1 1 58 58 ASP N N 15 120.987 0.022 . 1 . . 6 . . 58 ASP N . 27711 1 223 . 1 1 59 59 GLY H H 1 10.289 0.003 . 1 . . 150 . . 59 GLY H . 27711 1 224 . 1 1 59 59 GLY CA C 13 45.700 0.012 . 1 . . 276 . . 59 GLY CA . 27711 1 225 . 1 1 59 59 GLY N N 15 112.873 0.028 . 1 . . 151 . . 59 GLY N . 27711 1 226 . 1 1 60 60 GLN H H 1 7.944 0.003 . 1 . . 123 . . 60 GLN H . 27711 1 227 . 1 1 60 60 GLN CA C 13 53.205 0.007 . 1 . . 277 . . 60 GLN CA . 27711 1 228 . 1 1 60 60 GLN CB C 13 32.322 0.015 . 1 . . 278 . . 60 GLN CB . 27711 1 229 . 1 1 60 60 GLN N N 15 115.236 0.011 . 1 . . 124 . . 60 GLN N . 27711 1 230 . 1 1 61 61 VAL H H 1 9.087 0.004 . 1 . . 60 . . 61 VAL H . 27711 1 231 . 1 1 61 61 VAL CA C 13 61.723 0.01 . 1 . . 280 . . 61 VAL CA . 27711 1 232 . 1 1 61 61 VAL CB C 13 33.948 0.017 . 1 . . 279 . . 61 VAL CB . 27711 1 233 . 1 1 61 61 VAL N N 15 125.763 0.034 . 1 . . 61 . . 61 VAL N . 27711 1 234 . 1 1 62 62 ASN H H 1 9.508 0.002 . 1 . . 70 . . 62 ASN H . 27711 1 235 . 1 1 62 62 ASN CA C 13 50.984 0.018 . 1 . . 281 . . 62 ASN CA . 27711 1 236 . 1 1 62 62 ASN CB C 13 38.492 0.007 . 1 . . 282 . . 62 ASN CB . 27711 1 237 . 1 1 62 62 ASN N N 15 129.053 0.031 . 1 . . 71 . . 62 ASN N . 27711 1 238 . 1 1 63 63 TYR H H 1 8.405 0.003 . 1 . . 134 . . 63 TYR H . 27711 1 239 . 1 1 63 63 TYR CA C 13 62.583 0.009 . 1 . . 284 . . 63 TYR CA . 27711 1 240 . 1 1 63 63 TYR CB C 13 37.690 0.002 . 1 . . 283 . . 63 TYR CB . 27711 1 241 . 1 1 63 63 TYR N N 15 118.667 0.01 . 1 . . 135 . . 63 TYR N . 27711 1 242 . 1 1 64 64 GLU H H 1 8.085 0.003 . 1 . . 111 . . 64 GLU H . 27711 1 243 . 1 1 64 64 GLU CA C 13 60.288 0.025 . 1 . . 285 . . 64 GLU CA . 27711 1 244 . 1 1 64 64 GLU CB C 13 28.836 0.041 . 1 . . 286 . . 64 GLU CB . 27711 1 245 . 1 1 64 64 GLU N N 15 118.358 0.011 . 1 . . 112 . . 64 GLU N . 27711 1 246 . 1 1 65 65 GLU H H 1 8.724 0.003 . 1 . . 19 . . 65 GLU H . 27711 1 247 . 1 1 65 65 GLU CA C 13 58.683 0.018 . 1 . . 288 . . 65 GLU CA . 27711 1 248 . 1 1 65 65 GLU CB C 13 29.689 0.015 . 1 . . 287 . . 65 GLU CB . 27711 1 249 . 1 1 65 65 GLU N N 15 119.981 0.024 . 1 . . 20 . . 65 GLU N . 27711 1 250 . 1 1 66 66 PHE H H 1 8.771 0.003 . 1 . . 30 . . 66 PHE H . 27711 1 251 . 1 1 66 66 PHE CA C 13 62.115 0.008 . 1 . . 289 . . 66 PHE CA . 27711 1 252 . 1 1 66 66 PHE CB C 13 40.134 0.013 . 1 . . 290 . . 66 PHE CB . 27711 1 253 . 1 1 66 66 PHE N N 15 124.599 0.027 . 1 . . 31 . . 66 PHE N . 27711 1 254 . 1 1 67 67 VAL H H 1 8.680 0.003 . 1 . . 3 . . 67 VAL H . 27711 1 255 . 1 1 67 67 VAL CA C 13 66.960 0.009 . 1 . . 292 . . 67 VAL CA . 27711 1 256 . 1 1 67 67 VAL CB C 13 31.522 0.01 . 1 . . 291 . . 67 VAL CB . 27711 1 257 . 1 1 67 67 VAL N N 15 119.148 0.02 . 1 . . 4 . . 67 VAL N . 27711 1 258 . 1 1 68 68 GLN H H 1 7.625 0.003 . 1 . . 142 . . 68 GLN H . 27711 1 259 . 1 1 68 68 GLN CA C 13 58.891 0.015 . 1 . . 293 . . 68 GLN CA . 27711 1 260 . 1 1 68 68 GLN CB C 13 28.047 0.028 . 1 . . 294 . . 68 GLN CB . 27711 1 261 . 1 1 68 68 GLN N N 15 118.854 0.043 . 1 . . 143 . . 68 GLN N . 27711 1 262 . 1 1 69 69 MET H H 1 7.560 0.003 . 1 . . 64 . . 69 MET H . 27711 1 263 . 1 1 69 69 MET CA C 13 57.606 0.002 . 1 . . 296 . . 69 MET CA . 27711 1 264 . 1 1 69 69 MET CB C 13 31.087 0.007 . 1 . . 295 . . 69 MET CB . 27711 1 265 . 1 1 69 69 MET N N 15 118.413 0.009 . 1 . . 65 . . 69 MET N . 27711 1 266 . 1 1 70 70 MET H H 1 7.788 0.003 . 1 . . 92 . . 70 MET H . 27711 1 267 . 1 1 70 70 MET CA C 13 56.017 0.006 . 1 . . 297 . . 70 MET CA . 27711 1 268 . 1 1 70 70 MET CB C 13 32.450 0.006 . 1 . . 298 . . 70 MET CB . 27711 1 269 . 1 1 70 70 MET N N 15 116.055 0.026 . 1 . . 93 . . 70 MET N . 27711 1 270 . 1 1 71 71 THR H H 1 7.594 0.003 . 1 . . 40 . . 71 THR H . 27711 1 271 . 1 1 71 71 THR CA C 13 62.232 0.014 . 1 . . 299 . . 71 THR CA . 27711 1 272 . 1 1 71 71 THR CB C 13 70.138 0.019 . 1 . . 300 . . 71 THR CB . 27711 1 273 . 1 1 71 71 THR N N 15 110.148 0.036 . 1 . . 41 . . 71 THR N . 27711 1 274 . 1 1 72 72 ALA H H 1 7.617 0.003 . 1 . . 152 . . 72 ALA H . 27711 1 275 . 1 1 72 72 ALA CA C 13 52.970 0.011 . 1 . . 301 . . 72 ALA CA . 27711 1 276 . 1 1 72 72 ALA CB C 13 19.031 0.004 . 1 . . 302 . . 72 ALA CB . 27711 1 277 . 1 1 72 72 ALA N N 15 126.693 0.024 . 1 . . 153 . . 72 ALA N . 27711 1 278 . 1 1 73 73 LYS H H 1 7.764 0.003 . 1 . . 94 . . 73 LYS H . 27711 1 279 . 1 1 73 73 LYS CA C 13 57.378 0.01 . 1 . . 304 . . 73 LYS CA . 27711 1 280 . 1 1 73 73 LYS CB C 13 33.686 . . 1 . . 303 . . 73 LYS CB . 27711 1 281 . 1 1 73 73 LYS N N 15 125.638 0.031 . 1 . . 95 . . 73 LYS N . 27711 1 stop_ save_