data_26931 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26931 _Entry.Title ; Backbone chemical shifts of the MBD2/3 methyl-cytosine binding domain from Ephydatia muelleri ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-01 _Entry.Accession_date 2016-11-01 _Entry.Last_release_date 2016-11-01 _Entry.Original_release_date 2016-11-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 David Williams . C. Jr. . 26931 2 Stephanie Bilinovich . . . . 26931 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26931 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 180 26931 '15N chemical shifts' 62 26931 '1H chemical shifts' 62 26931 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-22 . original BMRB . 26931 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26931 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28094816 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Methylation specific targeting of a chromatin remodeling complex from sponges to humans ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 40674 _Citation.Page_last 40674 _Citation.Year 2017 _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 Jason Cramer . . . . 26931 1 2 Deborah Pohlmann . . . . 26931 1 3 Fernando Gomez . . . . 26931 1 4 Leslie Mark . . . . 26931 1 5 Benjamin Kornegay . . . . 26931 1 6 Chelsea Hall . . . . 26931 1 7 Edhriz Siraliev-Perez . . . . 26931 1 8 Ninad Walavalkar . . . . 26931 1 9 Jeannette Sperlazza . . . . 26931 1 10 Stephanie Bilinovich . . . . 26931 1 11 Jeremy Prokop . . . . 26931 1 12 April Hill . . . . 26931 1 13 David Williams . . . . 26931 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26931 _Assembly.ID 1 _Assembly.Name EmMBD2-1xmCpG _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 EmMBD2 1 $EmMBD2 A . yes native no no . . . 26931 1 2 'DNA, chain 1' 2 $1xmCpG-forward B . no native no no . . . 26931 1 3 'DNA, chain 2' 3 $1xmCpG-reverse C . no native no no . . . 26931 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EmMBD2 _Entity.Sf_category entity _Entity.Sf_framecode EmMBD2 _Entity.Entry_ID 26931 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EmMBD2 _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 ; GSLRVKGLPSGWKREVVVRK NGQSAGKTDVYYFSPCGKKF RSKPQIARFLGDAVDLTCFD FSRAGSPGDG ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 26931 1 2 . SER . 26931 1 3 . LEU . 26931 1 4 . ARG . 26931 1 5 . VAL . 26931 1 6 . LYS . 26931 1 7 . GLY . 26931 1 8 . LEU . 26931 1 9 . PRO . 26931 1 10 . SER . 26931 1 11 . GLY . 26931 1 12 . TRP . 26931 1 13 . LYS . 26931 1 14 . ARG . 26931 1 15 . GLU . 26931 1 16 . VAL . 26931 1 17 . VAL . 26931 1 18 . VAL . 26931 1 19 . ARG . 26931 1 20 . LYS . 26931 1 21 . ASN . 26931 1 22 . GLY . 26931 1 23 . GLN . 26931 1 24 . SER . 26931 1 25 . ALA . 26931 1 26 . GLY . 26931 1 27 . LYS . 26931 1 28 . THR . 26931 1 29 . ASP . 26931 1 30 . VAL . 26931 1 31 . TYR . 26931 1 32 . TYR . 26931 1 33 . PHE . 26931 1 34 . SER . 26931 1 35 . PRO . 26931 1 36 . CYS . 26931 1 37 . GLY . 26931 1 38 . LYS . 26931 1 39 . LYS . 26931 1 40 . PHE . 26931 1 41 . ARG . 26931 1 42 . SER . 26931 1 43 . LYS . 26931 1 44 . PRO . 26931 1 45 . GLN . 26931 1 46 . ILE . 26931 1 47 . ALA . 26931 1 48 . ARG . 26931 1 49 . PHE . 26931 1 50 . LEU . 26931 1 51 . GLY . 26931 1 52 . ASP . 26931 1 53 . ALA . 26931 1 54 . VAL . 26931 1 55 . ASP . 26931 1 56 . LEU . 26931 1 57 . THR . 26931 1 58 . CYS . 26931 1 59 . PHE . 26931 1 60 . ASP . 26931 1 61 . PHE . 26931 1 62 . SER . 26931 1 63 . ARG . 26931 1 64 . ALA . 26931 1 65 . GLY . 26931 1 66 . SER . 26931 1 67 . PRO . 26931 1 68 . GLY . 26931 1 69 . ASP . 26931 1 70 . GLY . 26931 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 26931 1 . SER 2 2 26931 1 . LEU 3 3 26931 1 . ARG 4 4 26931 1 . VAL 5 5 26931 1 . LYS 6 6 26931 1 . GLY 7 7 26931 1 . LEU 8 8 26931 1 . PRO 9 9 26931 1 . SER 10 10 26931 1 . GLY 11 11 26931 1 . TRP 12 12 26931 1 . LYS 13 13 26931 1 . ARG 14 14 26931 1 . GLU 15 15 26931 1 . VAL 16 16 26931 1 . VAL 17 17 26931 1 . VAL 18 18 26931 1 . ARG 19 19 26931 1 . LYS 20 20 26931 1 . ASN 21 21 26931 1 . GLY 22 22 26931 1 . GLN 23 23 26931 1 . SER 24 24 26931 1 . ALA 25 25 26931 1 . GLY 26 26 26931 1 . LYS 27 27 26931 1 . THR 28 28 26931 1 . ASP 29 29 26931 1 . VAL 30 30 26931 1 . TYR 31 31 26931 1 . TYR 32 32 26931 1 . PHE 33 33 26931 1 . SER 34 34 26931 1 . PRO 35 35 26931 1 . CYS 36 36 26931 1 . GLY 37 37 26931 1 . LYS 38 38 26931 1 . LYS 39 39 26931 1 . PHE 40 40 26931 1 . ARG 41 41 26931 1 . SER 42 42 26931 1 . LYS 43 43 26931 1 . PRO 44 44 26931 1 . GLN 45 45 26931 1 . ILE 46 46 26931 1 . ALA 47 47 26931 1 . ARG 48 48 26931 1 . PHE 49 49 26931 1 . LEU 50 50 26931 1 . GLY 51 51 26931 1 . ASP 52 52 26931 1 . ALA 53 53 26931 1 . VAL 54 54 26931 1 . ASP 55 55 26931 1 . LEU 56 56 26931 1 . THR 57 57 26931 1 . CYS 58 58 26931 1 . PHE 59 59 26931 1 . ASP 60 60 26931 1 . PHE 61 61 26931 1 . SER 62 62 26931 1 . ARG 63 63 26931 1 . ALA 64 64 26931 1 . GLY 65 65 26931 1 . SER 66 66 26931 1 . PRO 67 67 26931 1 . GLY 68 68 26931 1 . ASP 69 69 26931 1 . GLY 70 70 26931 1 stop_ save_ save_1xmCpG-forward _Entity.Sf_category entity _Entity.Sf_framecode 1xmCpG-forward _Entity.Entry_ID 26931 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 1xmCpG-forward _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAGGCGCTXGGCGGCAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details X=mC _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . DG . 26931 2 2 . DA . 26931 2 3 . DG . 26931 2 4 . DG . 26931 2 5 . DC . 26931 2 6 . DG . 26931 2 7 . DC . 26931 2 8 . DT . 26931 2 9 . 3MC . 26931 2 10 . DG . 26931 2 11 . DG . 26931 2 12 . DC . 26931 2 13 . DG . 26931 2 14 . DG . 26931 2 15 . DC . 26931 2 16 . DA . 26931 2 17 . DG . 26931 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 26931 2 . DA 2 2 26931 2 . DG 3 3 26931 2 . DG 4 4 26931 2 . DC 5 5 26931 2 . DG 6 6 26931 2 . DC 7 7 26931 2 . DT 8 8 26931 2 . 3MC 9 9 26931 2 . DG 10 10 26931 2 . DG 11 11 26931 2 . DC 12 12 26931 2 . DG 13 13 26931 2 . DG 14 14 26931 2 . DC 15 15 26931 2 . DA 16 16 26931 2 . DG 17 17 26931 2 stop_ save_ save_1xmCpG-reverse _Entity.Sf_category entity _Entity.Sf_framecode 1xmCpG-reverse _Entity.Entry_ID 26931 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 1xmCpG-reverse _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTGCCGCXGAGCGCCTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details X=mC _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . DC . 26931 3 2 . DT . 26931 3 3 . DG . 26931 3 4 . DC . 26931 3 5 . DC . 26931 3 6 . DG . 26931 3 7 . DC . 26931 3 8 . 3MC . 26931 3 9 . DG . 26931 3 10 . DA . 26931 3 11 . DG . 26931 3 12 . DC . 26931 3 13 . DG . 26931 3 14 . DC . 26931 3 15 . DC . 26931 3 16 . DT . 26931 3 17 . DC . 26931 3 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 . DC 1 1 26931 3 . DT 2 2 26931 3 . DG 3 3 26931 3 . DC 4 4 26931 3 . DC 5 5 26931 3 . DG 6 6 26931 3 . DC 7 7 26931 3 . 3MC 8 8 26931 3 . DG 9 9 26931 3 . DA 10 10 26931 3 . DG 11 11 26931 3 . DC 12 12 26931 3 . DG 13 13 26931 3 . DC 14 14 26931 3 . DC 15 15 26931 3 . DT 16 16 26931 3 . DC 17 17 26931 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26931 _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 $EmMBD2 . 6052 organism . 'Ephydatia muelleri' sponges . . Eukaryota Metazoa Ephydatia muelleri . . . . . . . . . . . . . 26931 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 26931 _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 $EmMBD2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32 . . . 26931 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3MC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3MC _Chem_comp.Entry_ID 26931 _Chem_comp.ID 3MC _Chem_comp.Provenance PDB _Chem_comp.Name 3-METHYLCYTOSINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3MC _Chem_comp.PDB_code 3MC _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 3MC _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H8 N3 O' _Chem_comp.Formula_weight 126.137 _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 3MCT _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 C[N+]1=C(C=CNC1=O)N SMILES 'OpenEye OEToolkits' 1.5.0 26931 3MC C[N+]1=C(C=CNC1=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26931 3MC C[N+]1=C(N)C=CNC1=O SMILES CACTVS 3.341 26931 3MC C[N+]1=C(N)C=CNC1=O SMILES_CANONICAL CACTVS 3.341 26931 3MC InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1 InChI InChI 1.03 26931 3MC O=C1[N+](=C(N)C=CN1)C SMILES ACDLabs 10.04 26931 3MC UPHQQDZIRIHPHU-UHFFFAOYSA-O InChIKey InChI 1.03 26931 3MC 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 6-amino-1-methyl-2-oxo-2,3-dihydropyrimidin-1-ium 'SYSTEMATIC NAME' ACDLabs 10.04 26931 3MC 6-amino-1-methyl-3H-pyrimidin-1-ium-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26931 3MC 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 N3 N3 N3 N3 . N . . N 1 . . . 1 no no . . . . 16.747 . 14.523 . 21.672 . 0.157 0.669 -0.001 1 . 26931 3MC CN3 CN3 CN3 CN3 . C . . N 0 . . . 1 no no . . . . 15.799 . 15.207 . 22.551 . 0.487 2.096 -0.002 2 . 26931 3MC N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 18.340 . 14.602 . 19.847 . -1.456 -1.015 -0.002 3 . 26931 3MC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.452 . 15.129 . 20.705 . -1.120 0.288 0.003 4 . 26931 3MC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 17.244 . 16.495 . 20.561 . -1.998 1.135 0.002 5 . 26931 3MC C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 16.881 . 13.202 . 21.917 . 1.132 -0.230 0.000 6 . 26931 3MC N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 16.202 . 12.621 . 22.899 . 2.446 0.175 0.001 7 . 26931 3MC C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 17.783 . 12.517 . 21.084 . 0.813 -1.604 0.000 8 . 26931 3MC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 18.462 . 13.288 . 20.083 . -0.489 -1.975 -0.001 9 . 26931 3MC H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 15.213 . 14.703 . 23.354 . 1.436 2.250 0.513 10 . 26931 3MC H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 16.348 . 16.051 . 23.029 . 0.570 2.450 -1.030 11 . 26931 3MC H33 H33 H33 3H3 . H . . N 0 . . . 1 no no . . . . 15.066 . 15.732 . 21.894 . -0.298 2.651 0.511 12 . 26931 3MC HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.844 . 15.119 . 19.127 . -2.391 -1.271 -0.003 13 . 26931 3MC HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 16.303 . 11.623 . 23.084 . 2.663 1.120 0.001 14 . 26931 3MC HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 15.211 . 12.820 . 22.761 . 3.157 -0.486 0.002 15 . 26931 3MC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 17.948 . 11.433 . 21.209 . 1.595 -2.349 0.001 16 . 26931 3MC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 19.178 . 12.802 . 19.399 . -0.759 -3.021 -0.001 17 . 26931 3MC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N3 CN3 no N 1 . 26931 3MC 2 . SING N3 C2 no N 2 . 26931 3MC 3 . DOUB N3 C4 no N 3 . 26931 3MC 4 . SING CN3 H31 no N 4 . 26931 3MC 5 . SING CN3 H32 no N 5 . 26931 3MC 6 . SING CN3 H33 no N 6 . 26931 3MC 7 . SING N1 C2 no N 7 . 26931 3MC 8 . SING N1 C6 no N 8 . 26931 3MC 9 . SING N1 HN1 no N 9 . 26931 3MC 10 . DOUB C2 O2 no N 10 . 26931 3MC 11 . SING C4 N4 no N 11 . 26931 3MC 12 . SING C4 C5 no N 12 . 26931 3MC 13 . SING N4 HN41 no N 13 . 26931 3MC 14 . SING N4 HN42 no N 14 . 26931 3MC 15 . DOUB C5 C6 no N 15 . 26931 3MC 16 . SING C5 H5 no N 16 . 26931 3MC 17 . SING C6 H6 no N 17 . 26931 3MC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26931 _Sample.ID 1 _Sample.Name . _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 EmMBD2 '[U-99% 13C; U-99% 15N]' . . 1 $EmMBD2 . . 0.5 . . mM . . . . 26931 1 2 1xmCpG-forward 'natural abundance' . . 2 $1xmCpG-forward . . 0.5 . . mM . . . . 26931 1 3 1xmCpG-reverse 'natural abundance' . . 3 $1xmCpG-reverse . . 0.5 . . mM . . . . 26931 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 26931 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 26931 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 30 . mM 26931 1 pH 6.5 . pH 26931 1 pressure 1 . atm 26931 1 temperature 298 . K 26931 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26931 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26931 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26931 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 26931 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26931 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26931 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 26931 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model INOVA _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 26931 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 INOVA . 700 . . . 26931 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 26931 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26931 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26931 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26931 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26931 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26931 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 26931 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 26931 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26931 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26931 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 26931 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 26931 1 2 '3D HNCO' . . . 26931 1 3 '3D HNCA' . . . 26931 1 4 '3D HNCACB' . . . 26931 1 5 '3D CBCA(CO)NH' . . . 26931 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER C C 13 174.412 0.000 . 1 . . . . . 2 SER C . 26931 1 2 . 1 . 1 2 2 SER CA C 13 58.194 0.071 . 1 . . . . . 2 SER CA . 26931 1 3 . 1 . 1 2 2 SER CB C 13 64.109 0.000 . 1 . . . . . 2 SER CB . 26931 1 4 . 1 . 1 3 3 LEU H H 1 8.461 0.003 . 1 . . . . . 3 LEU H . 26931 1 5 . 1 . 1 3 3 LEU C C 13 177.171 0.000 . 1 . . . . . 3 LEU C . 26931 1 6 . 1 . 1 3 3 LEU CA C 13 55.295 0.062 . 1 . . . . . 3 LEU CA . 26931 1 7 . 1 . 1 3 3 LEU CB C 13 42.215 0.000 . 1 . . . . . 3 LEU CB . 26931 1 8 . 1 . 1 3 3 LEU N N 15 124.576 0.005 . 1 . . . . . 3 LEU N . 26931 1 9 . 1 . 1 4 4 ARG H H 1 8.393 0.003 . 1 . . . . . 4 ARG H . 26931 1 10 . 1 . 1 4 4 ARG C C 13 176.103 0.000 . 1 . . . . . 4 ARG C . 26931 1 11 . 1 . 1 4 4 ARG CA C 13 56.069 0.013 . 1 . . . . . 4 ARG CA . 26931 1 12 . 1 . 1 4 4 ARG CB C 13 30.626 0.046 . 1 . . . . . 4 ARG CB . 26931 1 13 . 1 . 1 4 4 ARG N N 15 122.455 0.020 . 1 . . . . . 4 ARG N . 26931 1 14 . 1 . 1 5 5 VAL H H 1 8.073 0.006 . 1 . . . . . 5 VAL H . 26931 1 15 . 1 . 1 5 5 VAL C C 13 175.758 0.000 . 1 . . . . . 5 VAL C . 26931 1 16 . 1 . 1 5 5 VAL CA C 13 61.965 0.074 . 1 . . . . . 5 VAL CA . 26931 1 17 . 1 . 1 5 5 VAL CB C 13 32.600 0.063 . 1 . . . . . 5 VAL CB . 26931 1 18 . 1 . 1 5 5 VAL N N 15 121.233 0.023 . 1 . . . . . 5 VAL N . 26931 1 19 . 1 . 1 6 6 LYS H H 1 8.389 0.003 . 1 . . . . . 6 LYS H . 26931 1 20 . 1 . 1 6 6 LYS C C 13 176.719 0.000 . 1 . . . . . 6 LYS C . 26931 1 21 . 1 . 1 6 6 LYS CA C 13 56.475 0.014 . 1 . . . . . 6 LYS CA . 26931 1 22 . 1 . 1 6 6 LYS CB C 13 32.935 0.009 . 1 . . . . . 6 LYS CB . 26931 1 23 . 1 . 1 6 6 LYS N N 15 125.920 0.026 . 1 . . . . . 6 LYS N . 26931 1 24 . 1 . 1 7 7 GLY H H 1 8.169 0.004 . 1 . . . . . 7 GLY H . 26931 1 25 . 1 . 1 7 7 GLY C C 13 172.855 0.000 . 1 . . . . . 7 GLY C . 26931 1 26 . 1 . 1 7 7 GLY CA C 13 44.694 0.041 . 1 . . . . . 7 GLY CA . 26931 1 27 . 1 . 1 7 7 GLY N N 15 109.373 0.028 . 1 . . . . . 7 GLY N . 26931 1 28 . 1 . 1 8 8 LEU CA C 13 52.080 0.023 . 1 . . . . . 8 LEU CA . 26931 1 29 . 1 . 1 8 8 LEU CB C 13 43.146 0.000 . 1 . . . . . 8 LEU CB . 26931 1 30 . 1 . 1 8 8 LEU N N 15 121.691 0.010 . 1 . . . . . 8 LEU N . 26931 1 31 . 1 . 1 9 9 PRO C C 13 176.201 0.000 . 1 . . . . . 9 PRO C . 26931 1 32 . 1 . 1 9 9 PRO CA C 13 62.114 0.049 . 1 . . . . . 9 PRO CA . 26931 1 33 . 1 . 1 9 9 PRO CB C 13 31.152 0.043 . 1 . . . . . 9 PRO CB . 26931 1 34 . 1 . 1 10 10 SER H H 1 8.473 0.002 . 1 . . . . . 10 SER H . 26931 1 35 . 1 . 1 10 10 SER C C 13 176.017 0.000 . 1 . . . . . 10 SER C . 26931 1 36 . 1 . 1 10 10 SER CA C 13 60.212 0.036 . 1 . . . . . 10 SER CA . 26931 1 37 . 1 . 1 10 10 SER CB C 13 63.223 0.053 . 1 . . . . . 10 SER CB . 26931 1 38 . 1 . 1 10 10 SER N N 15 116.049 0.015 . 1 . . . . . 10 SER N . 26931 1 39 . 1 . 1 11 11 GLY H H 1 8.918 0.005 . 1 . . . . . 11 GLY H . 26931 1 40 . 1 . 1 11 11 GLY C C 13 174.699 0.000 . 1 . . . . . 11 GLY C . 26931 1 41 . 1 . 1 11 11 GLY CA C 13 45.448 0.017 . 1 . . . . . 11 GLY CA . 26931 1 42 . 1 . 1 11 11 GLY N N 15 113.239 0.007 . 1 . . . . . 11 GLY N . 26931 1 43 . 1 . 1 12 12 TRP H H 1 7.842 0.003 . 1 . . . . . 12 TRP H . 26931 1 44 . 1 . 1 12 12 TRP HE1 H 1 10.737 0.004 . 1 . . . . . 12 TRP HE1 . 26931 1 45 . 1 . 1 12 12 TRP C C 13 176.054 0.000 . 1 . . . . . 12 TRP C . 26931 1 46 . 1 . 1 12 12 TRP CA C 13 58.351 0.041 . 1 . . . . . 12 TRP CA . 26931 1 47 . 1 . 1 12 12 TRP CB C 13 29.290 0.077 . 1 . . . . . 12 TRP CB . 26931 1 48 . 1 . 1 12 12 TRP N N 15 121.364 0.047 . 1 . . . . . 12 TRP N . 26931 1 49 . 1 . 1 12 12 TRP NE1 N 15 131.008 0.022 . 1 . . . . . 12 TRP NE1 . 26931 1 50 . 1 . 1 13 13 LYS H H 1 8.962 0.004 . 1 . . . . . 13 LYS H . 26931 1 51 . 1 . 1 13 13 LYS C C 13 174.612 0.000 . 1 . . . . . 13 LYS C . 26931 1 52 . 1 . 1 13 13 LYS CA C 13 55.375 0.090 . 1 . . . . . 13 LYS CA . 26931 1 53 . 1 . 1 13 13 LYS CB C 13 36.287 0.049 . 1 . . . . . 13 LYS CB . 26931 1 54 . 1 . 1 13 13 LYS N N 15 121.051 0.035 . 1 . . . . . 13 LYS N . 26931 1 55 . 1 . 1 14 14 ARG H H 1 8.702 0.004 . 1 . . . . . 14 ARG H . 26931 1 56 . 1 . 1 14 14 ARG C C 13 175.182 0.000 . 1 . . . . . 14 ARG C . 26931 1 57 . 1 . 1 14 14 ARG CA C 13 54.585 0.005 . 1 . . . . . 14 ARG CA . 26931 1 58 . 1 . 1 14 14 ARG CB C 13 33.685 0.072 . 1 . . . . . 14 ARG CB . 26931 1 59 . 1 . 1 14 14 ARG N N 15 122.913 0.051 . 1 . . . . . 14 ARG N . 26931 1 60 . 1 . 1 15 15 GLU H H 1 9.378 0.004 . 1 . . . . . 15 GLU H . 26931 1 61 . 1 . 1 15 15 GLU C C 13 173.733 0.000 . 1 . . . . . 15 GLU C . 26931 1 62 . 1 . 1 15 15 GLU CA C 13 54.993 0.067 . 1 . . . . . 15 GLU CA . 26931 1 63 . 1 . 1 15 15 GLU CB C 13 33.895 0.040 . 1 . . . . . 15 GLU CB . 26931 1 64 . 1 . 1 15 15 GLU N N 15 126.666 0.038 . 1 . . . . . 15 GLU N . 26931 1 65 . 1 . 1 16 16 VAL H H 1 8.513 0.004 . 1 . . . . . 16 VAL H . 26931 1 66 . 1 . 1 16 16 VAL C C 13 176.081 0.000 . 1 . . . . . 16 VAL C . 26931 1 67 . 1 . 1 16 16 VAL CA C 13 61.020 0.057 . 1 . . . . . 16 VAL CA . 26931 1 68 . 1 . 1 16 16 VAL CB C 13 33.690 0.138 . 1 . . . . . 16 VAL CB . 26931 1 69 . 1 . 1 16 16 VAL N N 15 120.758 0.052 . 1 . . . . . 16 VAL N . 26931 1 70 . 1 . 1 17 17 VAL H H 1 9.163 0.004 . 1 . . . . . 17 VAL H . 26931 1 71 . 1 . 1 17 17 VAL C C 13 175.150 0.000 . 1 . . . . . 17 VAL C . 26931 1 72 . 1 . 1 17 17 VAL CA C 13 61.271 0.116 . 1 . . . . . 17 VAL CA . 26931 1 73 . 1 . 1 17 17 VAL CB C 13 35.327 0.037 . 1 . . . . . 17 VAL CB . 26931 1 74 . 1 . 1 17 17 VAL N N 15 127.388 0.029 . 1 . . . . . 17 VAL N . 26931 1 75 . 1 . 1 18 18 VAL H H 1 8.671 0.005 . 1 . . . . . 18 VAL H . 26931 1 76 . 1 . 1 18 18 VAL C C 13 176.466 0.000 . 1 . . . . . 18 VAL C . 26931 1 77 . 1 . 1 18 18 VAL CA C 13 61.687 0.045 . 1 . . . . . 18 VAL CA . 26931 1 78 . 1 . 1 18 18 VAL CB C 13 32.735 0.068 . 1 . . . . . 18 VAL CB . 26931 1 79 . 1 . 1 18 18 VAL N N 15 128.285 0.031 . 1 . . . . . 18 VAL N . 26931 1 80 . 1 . 1 19 19 ARG H H 1 9.217 0.004 . 1 . . . . . 19 ARG H . 26931 1 81 . 1 . 1 19 19 ARG HE H 1 9.595 0.003 . 1 . . . . . 19 ARG HE . 26931 1 82 . 1 . 1 19 19 ARG C C 13 178.672 0.000 . 1 . . . . . 19 ARG C . 26931 1 83 . 1 . 1 19 19 ARG CA C 13 58.528 0.056 . 1 . . . . . 19 ARG CA . 26931 1 84 . 1 . 1 19 19 ARG CB C 13 30.621 0.017 . 1 . . . . . 19 ARG CB . 26931 1 85 . 1 . 1 19 19 ARG N N 15 128.048 0.033 . 1 . . . . . 19 ARG N . 26931 1 86 . 1 . 1 20 20 LYS H H 1 8.879 0.009 . 1 . . . . . 20 LYS H . 26931 1 87 . 1 . 1 20 20 LYS C C 13 176.034 0.000 . 1 . . . . . 20 LYS C . 26931 1 88 . 1 . 1 20 20 LYS CA C 13 57.367 0.031 . 1 . . . . . 20 LYS CA . 26931 1 89 . 1 . 1 20 20 LYS CB C 13 34.828 0.070 . 1 . . . . . 20 LYS CB . 26931 1 90 . 1 . 1 20 20 LYS N N 15 123.856 0.057 . 1 . . . . . 20 LYS N . 26931 1 91 . 1 . 1 21 21 ASN H H 1 8.497 0.004 . 1 . . . . . 21 ASN H . 26931 1 92 . 1 . 1 21 21 ASN C C 13 173.431 0.000 . 1 . . . . . 21 ASN C . 26931 1 93 . 1 . 1 21 21 ASN CA C 13 52.250 0.052 . 1 . . . . . 21 ASN CA . 26931 1 94 . 1 . 1 21 21 ASN CB C 13 43.009 0.099 . 1 . . . . . 21 ASN CB . 26931 1 95 . 1 . 1 21 21 ASN N N 15 118.534 0.029 . 1 . . . . . 21 ASN N . 26931 1 96 . 1 . 1 22 22 GLY H H 1 8.134 0.003 . 1 . . . . . 22 GLY H . 26931 1 97 . 1 . 1 22 22 GLY C C 13 175.847 0.000 . 1 . . . . . 22 GLY C . 26931 1 98 . 1 . 1 22 22 GLY CA C 13 44.254 0.059 . 1 . . . . . 22 GLY CA . 26931 1 99 . 1 . 1 22 22 GLY N N 15 102.469 0.021 . 1 . . . . . 22 GLY N . 26931 1 100 . 1 . 1 23 23 GLN H H 1 9.075 0.004 . 1 . . . . . 23 GLN H . 26931 1 101 . 1 . 1 23 23 GLN C C 13 177.686 0.000 . 1 . . . . . 23 GLN C . 26931 1 102 . 1 . 1 23 23 GLN CA C 13 58.539 0.064 . 1 . . . . . 23 GLN CA . 26931 1 103 . 1 . 1 23 23 GLN CB C 13 28.819 0.030 . 1 . . . . . 23 GLN CB . 26931 1 104 . 1 . 1 23 23 GLN N N 15 121.419 0.021 . 1 . . . . . 23 GLN N . 26931 1 105 . 1 . 1 24 24 SER H H 1 8.462 0.004 . 1 . . . . . 24 SER H . 26931 1 106 . 1 . 1 24 24 SER C C 13 172.710 0.000 . 1 . . . . . 24 SER C . 26931 1 107 . 1 . 1 24 24 SER CA C 13 57.354 0.047 . 1 . . . . . 24 SER CA . 26931 1 108 . 1 . 1 24 24 SER CB C 13 63.142 0.046 . 1 . . . . . 24 SER CB . 26931 1 109 . 1 . 1 24 24 SER N N 15 110.435 0.016 . 1 . . . . . 24 SER N . 26931 1 110 . 1 . 1 25 25 ALA H H 1 6.926 0.003 . 1 . . . . . 25 ALA H . 26931 1 111 . 1 . 1 25 25 ALA C C 13 178.267 0.000 . 1 . . . . . 25 ALA C . 26931 1 112 . 1 . 1 25 25 ALA CA C 13 54.406 0.031 . 1 . . . . . 25 ALA CA . 26931 1 113 . 1 . 1 25 25 ALA CB C 13 17.598 0.060 . 1 . . . . . 25 ALA CB . 26931 1 114 . 1 . 1 25 25 ALA N N 15 124.315 0.024 . 1 . . . . . 25 ALA N . 26931 1 115 . 1 . 1 26 26 GLY H H 1 8.516 0.002 . 1 . . . . . 26 GLY H . 26931 1 116 . 1 . 1 26 26 GLY C C 13 174.389 0.000 . 1 . . . . . 26 GLY C . 26931 1 117 . 1 . 1 26 26 GLY CA C 13 44.901 0.072 . 1 . . . . . 26 GLY CA . 26931 1 118 . 1 . 1 26 26 GLY N N 15 111.896 0.032 . 1 . . . . . 26 GLY N . 26931 1 119 . 1 . 1 27 27 LYS H H 1 8.222 0.003 . 1 . . . . . 27 LYS H . 26931 1 120 . 1 . 1 27 27 LYS C C 13 174.665 0.000 . 1 . . . . . 27 LYS C . 26931 1 121 . 1 . 1 27 27 LYS CA C 13 56.903 0.090 . 1 . . . . . 27 LYS CA . 26931 1 122 . 1 . 1 27 27 LYS CB C 13 34.594 0.022 . 1 . . . . . 27 LYS CB . 26931 1 123 . 1 . 1 27 27 LYS N N 15 123.452 0.034 . 1 . . . . . 27 LYS N . 26931 1 124 . 1 . 1 28 28 THR H H 1 8.177 0.004 . 1 . . . . . 28 THR H . 26931 1 125 . 1 . 1 28 28 THR C C 13 174.253 0.000 . 1 . . . . . 28 THR C . 26931 1 126 . 1 . 1 28 28 THR CA C 13 60.673 0.061 . 1 . . . . . 28 THR CA . 26931 1 127 . 1 . 1 28 28 THR CB C 13 71.083 0.050 . 1 . . . . . 28 THR CB . 26931 1 128 . 1 . 1 28 28 THR N N 15 114.798 0.052 . 1 . . . . . 28 THR N . 26931 1 129 . 1 . 1 29 29 ASP H H 1 8.795 0.003 . 1 . . . . . 29 ASP H . 26931 1 130 . 1 . 1 29 29 ASP C C 13 173.156 0.000 . 1 . . . . . 29 ASP C . 26931 1 131 . 1 . 1 29 29 ASP CA C 13 53.574 0.056 . 1 . . . . . 29 ASP CA . 26931 1 132 . 1 . 1 29 29 ASP CB C 13 45.455 0.000 . 1 . . . . . 29 ASP CB . 26931 1 133 . 1 . 1 29 29 ASP N N 15 121.075 0.038 . 1 . . . . . 29 ASP N . 26931 1 134 . 1 . 1 30 30 VAL H H 1 7.965 0.004 . 1 . . . . . 30 VAL H . 26931 1 135 . 1 . 1 30 30 VAL C C 13 173.574 0.000 . 1 . . . . . 30 VAL C . 26931 1 136 . 1 . 1 30 30 VAL CA C 13 60.775 0.025 . 1 . . . . . 30 VAL CA . 26931 1 137 . 1 . 1 30 30 VAL CB C 13 32.816 0.075 . 1 . . . . . 30 VAL CB . 26931 1 138 . 1 . 1 30 30 VAL N N 15 120.891 0.054 . 1 . . . . . 30 VAL N . 26931 1 139 . 1 . 1 31 31 TYR H H 1 8.604 0.003 . 1 . . . . . 31 TYR H . 26931 1 140 . 1 . 1 31 31 TYR C C 13 173.305 0.000 . 1 . . . . . 31 TYR C . 26931 1 141 . 1 . 1 31 31 TYR CA C 13 55.964 0.024 . 1 . . . . . 31 TYR CA . 26931 1 142 . 1 . 1 31 31 TYR CB C 13 42.364 0.091 . 1 . . . . . 31 TYR CB . 26931 1 143 . 1 . 1 31 31 TYR N N 15 121.722 0.069 . 1 . . . . . 31 TYR N . 26931 1 144 . 1 . 1 32 32 TYR H H 1 8.635 0.003 . 1 . . . . . 32 TYR H . 26931 1 145 . 1 . 1 32 32 TYR C C 13 174.963 0.000 . 1 . . . . . 32 TYR C . 26931 1 146 . 1 . 1 32 32 TYR CA C 13 55.477 0.083 . 1 . . . . . 32 TYR CA . 26931 1 147 . 1 . 1 32 32 TYR CB C 13 42.726 0.037 . 1 . . . . . 32 TYR CB . 26931 1 148 . 1 . 1 32 32 TYR N N 15 117.866 0.038 . 1 . . . . . 32 TYR N . 26931 1 149 . 1 . 1 33 33 PHE H H 1 9.488 0.004 . 1 . . . . . 33 PHE H . 26931 1 150 . 1 . 1 33 33 PHE C C 13 175.721 0.000 . 1 . . . . . 33 PHE C . 26931 1 151 . 1 . 1 33 33 PHE CA C 13 55.862 0.067 . 1 . . . . . 33 PHE CA . 26931 1 152 . 1 . 1 33 33 PHE CB C 13 42.309 0.098 . 1 . . . . . 33 PHE CB . 26931 1 153 . 1 . 1 33 33 PHE N N 15 119.432 0.029 . 1 . . . . . 33 PHE N . 26931 1 154 . 1 . 1 34 34 SER H H 1 8.884 0.004 . 1 . . . . . 34 SER H . 26931 1 155 . 1 . 1 34 34 SER CA C 13 55.509 0.038 . 1 . . . . . 34 SER CA . 26931 1 156 . 1 . 1 34 34 SER CB C 13 62.946 0.000 . 1 . . . . . 34 SER CB . 26931 1 157 . 1 . 1 34 34 SER N N 15 120.017 0.028 . 1 . . . . . 34 SER N . 26931 1 158 . 1 . 1 35 35 PRO C C 13 176.513 0.000 . 1 . . . . . 35 PRO C . 26931 1 159 . 1 . 1 35 35 PRO CA C 13 64.744 0.053 . 1 . . . . . 35 PRO CA . 26931 1 160 . 1 . 1 35 35 PRO CB C 13 31.543 0.000 . 1 . . . . . 35 PRO CB . 26931 1 161 . 1 . 1 36 36 CYS H H 1 7.192 0.004 . 1 . . . . . 36 CYS H . 26931 1 162 . 1 . 1 36 36 CYS C C 13 175.168 0.000 . 1 . . . . . 36 CYS C . 26931 1 163 . 1 . 1 36 36 CYS CA C 13 54.446 0.008 . 1 . . . . . 36 CYS CA . 26931 1 164 . 1 . 1 36 36 CYS CB C 13 39.699 0.079 . 1 . . . . . 36 CYS CB . 26931 1 165 . 1 . 1 36 36 CYS N N 15 111.061 0.065 . 1 . . . . . 36 CYS N . 26931 1 166 . 1 . 1 37 37 GLY H H 1 8.107 0.003 . 1 . . . . . 37 GLY H . 26931 1 167 . 1 . 1 37 37 GLY C C 13 173.628 0.000 . 1 . . . . . 37 GLY C . 26931 1 168 . 1 . 1 37 37 GLY CA C 13 45.601 0.050 . 1 . . . . . 37 GLY CA . 26931 1 169 . 1 . 1 37 37 GLY N N 15 109.238 0.061 . 1 . . . . . 37 GLY N . 26931 1 170 . 1 . 1 38 38 LYS H H 1 7.221 0.006 . 1 . . . . . 38 LYS H . 26931 1 171 . 1 . 1 38 38 LYS C C 13 174.273 0.000 . 1 . . . . . 38 LYS C . 26931 1 172 . 1 . 1 38 38 LYS CA C 13 55.985 0.024 . 1 . . . . . 38 LYS CA . 26931 1 173 . 1 . 1 38 38 LYS CB C 13 33.084 0.049 . 1 . . . . . 38 LYS CB . 26931 1 174 . 1 . 1 38 38 LYS N N 15 121.281 0.017 . 1 . . . . . 38 LYS N . 26931 1 175 . 1 . 1 39 39 LYS H H 1 8.167 0.006 . 1 . . . . . 39 LYS H . 26931 1 176 . 1 . 1 39 39 LYS C C 13 175.410 0.000 . 1 . . . . . 39 LYS C . 26931 1 177 . 1 . 1 39 39 LYS CA C 13 55.793 0.081 . 1 . . . . . 39 LYS CA . 26931 1 178 . 1 . 1 39 39 LYS CB C 13 34.835 0.074 . 1 . . . . . 39 LYS CB . 26931 1 179 . 1 . 1 39 39 LYS N N 15 126.701 0.033 . 1 . . . . . 39 LYS N . 26931 1 180 . 1 . 1 40 40 PHE H H 1 9.620 0.005 . 1 . . . . . 40 PHE H . 26931 1 181 . 1 . 1 40 40 PHE C C 13 176.045 0.000 . 1 . . . . . 40 PHE C . 26931 1 182 . 1 . 1 40 40 PHE CA C 13 56.909 0.046 . 1 . . . . . 40 PHE CA . 26931 1 183 . 1 . 1 40 40 PHE CB C 13 43.827 0.011 . 1 . . . . . 40 PHE CB . 26931 1 184 . 1 . 1 40 40 PHE N N 15 124.815 0.050 . 1 . . . . . 40 PHE N . 26931 1 185 . 1 . 1 41 41 ARG H H 1 9.389 0.005 . 1 . . . . . 41 ARG H . 26931 1 186 . 1 . 1 41 41 ARG C C 13 174.928 0.000 . 1 . . . . . 41 ARG C . 26931 1 187 . 1 . 1 41 41 ARG CA C 13 55.423 0.039 . 1 . . . . . 41 ARG CA . 26931 1 188 . 1 . 1 41 41 ARG CB C 13 33.138 0.017 . 1 . . . . . 41 ARG CB . 26931 1 189 . 1 . 1 41 41 ARG N N 15 116.284 0.058 . 1 . . . . . 41 ARG N . 26931 1 190 . 1 . 1 42 42 SER H H 1 7.714 0.003 . 1 . . . . . 42 SER H . 26931 1 191 . 1 . 1 42 42 SER C C 13 172.736 0.000 . 1 . . . . . 42 SER C . 26931 1 192 . 1 . 1 42 42 SER CA C 13 57.308 0.021 . 1 . . . . . 42 SER CA . 26931 1 193 . 1 . 1 42 42 SER CB C 13 66.001 0.039 . 1 . . . . . 42 SER CB . 26931 1 194 . 1 . 1 42 42 SER N N 15 111.505 0.021 . 1 . . . . . 42 SER N . 26931 1 195 . 1 . 1 43 43 LYS H H 1 9.273 0.008 . 1 . . . . . 43 LYS H . 26931 1 196 . 1 . 1 43 43 LYS CA C 13 61.075 0.000 . 1 . . . . . 43 LYS CA . 26931 1 197 . 1 . 1 43 43 LYS N N 15 119.931 0.071 . 1 . . . . . 43 LYS N . 26931 1 198 . 1 . 1 44 44 PRO C C 13 178.766 0.000 . 1 . . . . . 44 PRO C . 26931 1 199 . 1 . 1 44 44 PRO CA C 13 66.025 0.000 . 1 . . . . . 44 PRO CA . 26931 1 200 . 1 . 1 44 44 PRO CB C 13 31.442 0.000 . 1 . . . . . 44 PRO CB . 26931 1 201 . 1 . 1 45 45 GLN H H 1 7.696 0.004 . 1 . . . . . 45 GLN H . 26931 1 202 . 1 . 1 45 45 GLN C C 13 179.339 0.000 . 1 . . . . . 45 GLN C . 26931 1 203 . 1 . 1 45 45 GLN CA C 13 59.485 0.026 . 1 . . . . . 45 GLN CA . 26931 1 204 . 1 . 1 45 45 GLN CB C 13 29.057 0.081 . 1 . . . . . 45 GLN CB . 26931 1 205 . 1 . 1 45 45 GLN N N 15 116.622 0.055 . 1 . . . . . 45 GLN N . 26931 1 206 . 1 . 1 46 46 ILE H H 1 7.373 0.003 . 1 . . . . . 46 ILE H . 26931 1 207 . 1 . 1 46 46 ILE C C 13 177.198 0.000 . 1 . . . . . 46 ILE C . 26931 1 208 . 1 . 1 46 46 ILE CA C 13 65.333 0.029 . 1 . . . . . 46 ILE CA . 26931 1 209 . 1 . 1 46 46 ILE N N 15 119.900 0.021 . 1 . . . . . 46 ILE N . 26931 1 210 . 1 . 1 47 47 ALA H H 1 7.777 0.007 . 1 . . . . . 47 ALA H . 26931 1 211 . 1 . 1 47 47 ALA C C 13 181.006 0.000 . 1 . . . . . 47 ALA C . 26931 1 212 . 1 . 1 47 47 ALA CA C 13 55.028 0.003 . 1 . . . . . 47 ALA CA . 26931 1 213 . 1 . 1 47 47 ALA CB C 13 17.882 0.014 . 1 . . . . . 47 ALA CB . 26931 1 214 . 1 . 1 47 47 ALA N N 15 121.023 0.019 . 1 . . . . . 47 ALA N . 26931 1 215 . 1 . 1 48 48 ARG H H 1 8.075 0.005 . 1 . . . . . 48 ARG H . 26931 1 216 . 1 . 1 48 48 ARG C C 13 177.932 0.000 . 1 . . . . . 48 ARG C . 26931 1 217 . 1 . 1 48 48 ARG CA C 13 59.085 0.032 . 1 . . . . . 48 ARG CA . 26931 1 218 . 1 . 1 48 48 ARG CB C 13 30.554 0.007 . 1 . . . . . 48 ARG CB . 26931 1 219 . 1 . 1 48 48 ARG N N 15 117.423 0.056 . 1 . . . . . 48 ARG N . 26931 1 220 . 1 . 1 49 49 PHE H H 1 7.730 0.005 . 1 . . . . . 49 PHE H . 26931 1 221 . 1 . 1 49 49 PHE C C 13 177.253 0.000 . 1 . . . . . 49 PHE C . 26931 1 222 . 1 . 1 49 49 PHE CA C 13 60.389 0.023 . 1 . . . . . 49 PHE CA . 26931 1 223 . 1 . 1 49 49 PHE CB C 13 40.167 0.149 . 1 . . . . . 49 PHE CB . 26931 1 224 . 1 . 1 49 49 PHE N N 15 120.456 0.048 . 1 . . . . . 49 PHE N . 26931 1 225 . 1 . 1 50 50 LEU H H 1 8.412 0.004 . 1 . . . . . 50 LEU H . 26931 1 226 . 1 . 1 50 50 LEU C C 13 179.028 0.000 . 1 . . . . . 50 LEU C . 26931 1 227 . 1 . 1 50 50 LEU CA C 13 56.441 0.038 . 1 . . . . . 50 LEU CA . 26931 1 228 . 1 . 1 50 50 LEU CB C 13 41.980 0.027 . 1 . . . . . 50 LEU CB . 26931 1 229 . 1 . 1 50 50 LEU N N 15 118.062 0.055 . 1 . . . . . 50 LEU N . 26931 1 230 . 1 . 1 51 51 GLY H H 1 7.871 0.006 . 1 . . . . . 51 GLY H . 26931 1 231 . 1 . 1 51 51 GLY C C 13 174.454 0.000 . 1 . . . . . 51 GLY C . 26931 1 232 . 1 . 1 51 51 GLY CA C 13 46.353 0.023 . 1 . . . . . 51 GLY CA . 26931 1 233 . 1 . 1 51 51 GLY N N 15 106.736 0.027 . 1 . . . . . 51 GLY N . 26931 1 234 . 1 . 1 52 52 ASP H H 1 7.998 0.002 . 1 . . . . . 52 ASP H . 26931 1 235 . 1 . 1 52 52 ASP C C 13 175.946 0.000 . 1 . . . . . 52 ASP C . 26931 1 236 . 1 . 1 52 52 ASP CA C 13 54.236 0.043 . 1 . . . . . 52 ASP CA . 26931 1 237 . 1 . 1 52 52 ASP CB C 13 41.273 0.053 . 1 . . . . . 52 ASP CB . 26931 1 238 . 1 . 1 52 52 ASP N N 15 121.628 0.006 . 1 . . . . . 52 ASP N . 26931 1 239 . 1 . 1 53 53 ALA H H 1 7.851 0.003 . 1 . . . . . 53 ALA H . 26931 1 240 . 1 . 1 53 53 ALA C C 13 177.254 0.007 . 1 . . . . . 53 ALA C . 26931 1 241 . 1 . 1 53 53 ALA CA C 13 52.624 0.026 . 1 . . . . . 53 ALA CA . 26931 1 242 . 1 . 1 53 53 ALA CB C 13 18.916 0.050 . 1 . . . . . 53 ALA CB . 26931 1 243 . 1 . 1 53 53 ALA N N 15 123.010 0.027 . 1 . . . . . 53 ALA N . 26931 1 244 . 1 . 1 54 54 VAL H H 1 7.988 0.003 . 1 . . . . . 54 VAL H . 26931 1 245 . 1 . 1 54 54 VAL C C 13 174.085 0.000 . 1 . . . . . 54 VAL C . 26931 1 246 . 1 . 1 54 54 VAL CA C 13 62.614 0.063 . 1 . . . . . 54 VAL CA . 26931 1 247 . 1 . 1 54 54 VAL CB C 13 32.714 0.030 . 1 . . . . . 54 VAL CB . 26931 1 248 . 1 . 1 54 54 VAL N N 15 117.558 0.086 . 1 . . . . . 54 VAL N . 26931 1 249 . 1 . 1 55 55 ASP H H 1 8.165 0.007 . 1 . . . . . 55 ASP H . 26931 1 250 . 1 . 1 55 55 ASP C C 13 175.936 0.000 . 1 . . . . . 55 ASP C . 26931 1 251 . 1 . 1 55 55 ASP CA C 13 53.832 0.069 . 1 . . . . . 55 ASP CA . 26931 1 252 . 1 . 1 55 55 ASP CB C 13 41.473 0.112 . 1 . . . . . 55 ASP CB . 26931 1 253 . 1 . 1 55 55 ASP N N 15 121.689 0.023 . 1 . . . . . 55 ASP N . 26931 1 254 . 1 . 1 56 56 LEU H H 1 8.442 0.005 . 1 . . . . . 56 LEU H . 26931 1 255 . 1 . 1 56 56 LEU C C 13 177.720 0.000 . 1 . . . . . 56 LEU C . 26931 1 256 . 1 . 1 56 56 LEU CA C 13 55.149 0.086 . 1 . . . . . 56 LEU CA . 26931 1 257 . 1 . 1 56 56 LEU CB C 13 42.427 0.058 . 1 . . . . . 56 LEU CB . 26931 1 258 . 1 . 1 56 56 LEU N N 15 123.670 0.022 . 1 . . . . . 56 LEU N . 26931 1 259 . 1 . 1 57 57 THR H H 1 8.341 0.003 . 1 . . . . . 57 THR H . 26931 1 260 . 1 . 1 57 57 THR C C 13 174.728 0.000 . 1 . . . . . 57 THR C . 26931 1 261 . 1 . 1 57 57 THR CA C 13 62.842 0.040 . 1 . . . . . 57 THR CA . 26931 1 262 . 1 . 1 57 57 THR CB C 13 69.853 0.025 . 1 . . . . . 57 THR CB . 26931 1 263 . 1 . 1 57 57 THR N N 15 114.552 0.056 . 1 . . . . . 57 THR N . 26931 1 264 . 1 . 1 58 58 CYS H H 1 8.288 0.006 . 1 . . . . . 58 CYS H . 26931 1 265 . 1 . 1 58 58 CYS CA C 13 55.244 0.026 . 1 . . . . . 58 CYS CA . 26931 1 266 . 1 . 1 58 58 CYS CB C 13 40.152 0.000 . 1 . . . . . 58 CYS CB . 26931 1 267 . 1 . 1 58 58 CYS N N 15 119.528 0.015 . 1 . . . . . 58 CYS N . 26931 1 268 . 1 . 1 62 62 SER H H 1 8.287 0.007 . 1 . . . . . 62 SER H . 26931 1 269 . 1 . 1 62 62 SER CA C 13 59.226 0.058 . 1 . . . . . 62 SER CA . 26931 1 270 . 1 . 1 62 62 SER CB C 13 63.646 0.054 . 1 . . . . . 62 SER CB . 26931 1 271 . 1 . 1 62 62 SER N N 15 116.749 0.021 . 1 . . . . . 62 SER N . 26931 1 272 . 1 . 1 63 63 ARG H H 1 7.998 0.004 . 1 . . . . . 63 ARG H . 26931 1 273 . 1 . 1 63 63 ARG C C 13 176.018 0.000 . 1 . . . . . 63 ARG C . 26931 1 274 . 1 . 1 63 63 ARG CA C 13 55.958 0.036 . 1 . . . . . 63 ARG CA . 26931 1 275 . 1 . 1 63 63 ARG CB C 13 30.398 0.018 . 1 . . . . . 63 ARG CB . 26931 1 276 . 1 . 1 63 63 ARG N N 15 122.345 0.034 . 1 . . . . . 63 ARG N . 26931 1 277 . 1 . 1 64 64 ALA H H 1 8.108 0.003 . 1 . . . . . 64 ALA H . 26931 1 278 . 1 . 1 64 64 ALA C C 13 178.080 0.000 . 1 . . . . . 64 ALA C . 26931 1 279 . 1 . 1 64 64 ALA CA C 13 52.706 0.011 . 1 . . . . . 64 ALA CA . 26931 1 280 . 1 . 1 64 64 ALA CB C 13 19.177 0.022 . 1 . . . . . 64 ALA CB . 26931 1 281 . 1 . 1 64 64 ALA N N 15 124.642 0.018 . 1 . . . . . 64 ALA N . 26931 1 282 . 1 . 1 65 65 GLY H H 1 8.313 0.003 . 1 . . . . . 65 GLY H . 26931 1 283 . 1 . 1 65 65 GLY C C 13 173.801 0.000 . 1 . . . . . 65 GLY C . 26931 1 284 . 1 . 1 65 65 GLY CA C 13 45.013 0.024 . 1 . . . . . 65 GLY CA . 26931 1 285 . 1 . 1 65 65 GLY N N 15 108.158 0.021 . 1 . . . . . 65 GLY N . 26931 1 286 . 1 . 1 66 66 SER H H 1 8.206 0.006 . 1 . . . . . 66 SER H . 26931 1 287 . 1 . 1 66 66 SER CA C 13 56.343 0.007 . 1 . . . . . 66 SER CA . 26931 1 288 . 1 . 1 66 66 SER CB C 13 63.545 0.000 . 1 . . . . . 66 SER CB . 26931 1 289 . 1 . 1 66 66 SER N N 15 116.831 0.032 . 1 . . . . . 66 SER N . 26931 1 290 . 1 . 1 67 67 PRO C C 13 177.513 0.000 . 1 . . . . . 67 PRO C . 26931 1 291 . 1 . 1 67 67 PRO CA C 13 63.706 0.023 . 1 . . . . . 67 PRO CA . 26931 1 292 . 1 . 1 67 67 PRO CB C 13 31.911 0.030 . 1 . . . . . 67 PRO CB . 26931 1 293 . 1 . 1 68 68 GLY H H 1 8.371 0.002 . 1 . . . . . 68 GLY H . 26931 1 294 . 1 . 1 68 68 GLY C C 13 173.872 0.000 . 1 . . . . . 68 GLY C . 26931 1 295 . 1 . 1 68 68 GLY CA C 13 45.216 0.022 . 1 . . . . . 68 GLY CA . 26931 1 296 . 1 . 1 68 68 GLY N N 15 109.089 0.022 . 1 . . . . . 68 GLY N . 26931 1 297 . 1 . 1 69 69 ASP H H 1 8.152 0.007 . 1 . . . . . 69 ASP H . 26931 1 298 . 1 . 1 69 69 ASP C C 13 175.724 0.000 . 1 . . . . . 69 ASP C . 26931 1 299 . 1 . 1 69 69 ASP CA C 13 54.399 0.052 . 1 . . . . . 69 ASP CA . 26931 1 300 . 1 . 1 69 69 ASP CB C 13 41.357 0.054 . 1 . . . . . 69 ASP CB . 26931 1 301 . 1 . 1 69 69 ASP N N 15 120.718 0.051 . 1 . . . . . 69 ASP N . 26931 1 302 . 1 . 1 70 70 GLY H H 1 7.929 0.007 . 1 . . . . . 70 GLY H . 26931 1 303 . 1 . 1 70 70 GLY CA C 13 46.202 0.002 . 1 . . . . . 70 GLY CA . 26931 1 304 . 1 . 1 70 70 GLY N N 15 115.024 0.011 . 1 . . . . . 70 GLY N . 26931 1 stop_ save_