data_50301 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50301 _Entry.Title ; Urea Denatured Staphylococcal Nuclease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-29 _Entry.Accession_date 2020-05-29 _Entry.Last_release_date 2020-05-29 _Entry.Original_release_date 2020-05-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone resonance assignments of unfolded staphylococcal nuclease (micrococcal nuclease) in 2.9 M urea.' _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 Takuya Mizukami . . . 0000-0002-6491-2610 50301 2 Shunta Furuzawa . . . . 50301 3 Satoru Itoh . G. . . 50301 4 Saho Segawa . . . . 50301 5 Teikichi Ikura . . . . 50301 6 Kunio Ihara . . . . 50301 7 Hisashi Okumura . . . . 50301 8 Heinrich Roder . . . . 50301 9 Kosuke Maki . . . . 50301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 50301 '15N chemical shifts' 95 50301 '1H chemical shifts' 95 50301 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 . . 2020-10-01 2020-05-29 update BMRB 'update entry citation' 50301 1 . . 2020-07-15 2020-05-29 original author 'original release' 50301 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50301 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32737158 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Energetics and kinetics of substrate analog-coupled staphylococcal nuclease folding revealed by a statistical mechanical approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 19953 _Citation.Page_last 19962 _Citation.Year 2020 _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 Takuya Mizukami . . . . 50301 1 2 Shunta Furuzawa . . . . 50301 1 3 Satoru Itoh . G. . . 50301 1 4 Saho Segawa . . . . 50301 1 5 Teikichi Ikura . . . . 50301 1 6 Kunio Ihara . . . . 50301 1 7 Hisashi Okumura . . . . 50301 1 8 Heinrich Roder . . . . 50301 1 9 Kosuke Maki . . . . 50301 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SNase, micrococcal nuclease, unfolded protein' 50301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50301 _Assembly.ID 1 _Assembly.Name 'Staphylococcal nuclease' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Staphylococcal nuclease' 1 $entity_1 . . yes denatured no no . . . 50301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQHLRKSEAQAKKEKLNIW SEDNADSGQ ; _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 149 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 'EC 3.1.31.1' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16811 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1EY0 . SNase . . . . . . . . . . . . . . 50301 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'endo-/exonuclease with preference for single-stranded DNA or RNA' 50301 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 . ALA . 50301 1 2 . THR . 50301 1 3 . SER . 50301 1 4 . THR . 50301 1 5 . LYS . 50301 1 6 . LYS . 50301 1 7 . LEU . 50301 1 8 . HIS . 50301 1 9 . LYS . 50301 1 10 . GLU . 50301 1 11 . PRO . 50301 1 12 . ALA . 50301 1 13 . THR . 50301 1 14 . LEU . 50301 1 15 . ILE . 50301 1 16 . LYS . 50301 1 17 . ALA . 50301 1 18 . ILE . 50301 1 19 . ASP . 50301 1 20 . GLY . 50301 1 21 . ASP . 50301 1 22 . THR . 50301 1 23 . VAL . 50301 1 24 . LYS . 50301 1 25 . LEU . 50301 1 26 . MET . 50301 1 27 . TYR . 50301 1 28 . LYS . 50301 1 29 . GLY . 50301 1 30 . GLN . 50301 1 31 . PRO . 50301 1 32 . MET . 50301 1 33 . THR . 50301 1 34 . PHE . 50301 1 35 . ARG . 50301 1 36 . LEU . 50301 1 37 . LEU . 50301 1 38 . LEU . 50301 1 39 . VAL . 50301 1 40 . ASP . 50301 1 41 . THR . 50301 1 42 . PRO . 50301 1 43 . GLU . 50301 1 44 . THR . 50301 1 45 . LYS . 50301 1 46 . HIS . 50301 1 47 . PRO . 50301 1 48 . LYS . 50301 1 49 . LYS . 50301 1 50 . GLY . 50301 1 51 . VAL . 50301 1 52 . GLU . 50301 1 53 . LYS . 50301 1 54 . TYR . 50301 1 55 . GLY . 50301 1 56 . PRO . 50301 1 57 . GLU . 50301 1 58 . ALA . 50301 1 59 . SER . 50301 1 60 . ALA . 50301 1 61 . PHE . 50301 1 62 . THR . 50301 1 63 . LYS . 50301 1 64 . LYS . 50301 1 65 . MET . 50301 1 66 . VAL . 50301 1 67 . GLU . 50301 1 68 . ASN . 50301 1 69 . ALA . 50301 1 70 . LYS . 50301 1 71 . LYS . 50301 1 72 . ILE . 50301 1 73 . GLU . 50301 1 74 . VAL . 50301 1 75 . GLU . 50301 1 76 . PHE . 50301 1 77 . ASP . 50301 1 78 . LYS . 50301 1 79 . GLY . 50301 1 80 . GLN . 50301 1 81 . ARG . 50301 1 82 . THR . 50301 1 83 . ASP . 50301 1 84 . LYS . 50301 1 85 . TYR . 50301 1 86 . GLY . 50301 1 87 . ARG . 50301 1 88 . GLY . 50301 1 89 . LEU . 50301 1 90 . ALA . 50301 1 91 . TYR . 50301 1 92 . ILE . 50301 1 93 . TYR . 50301 1 94 . ALA . 50301 1 95 . ASP . 50301 1 96 . GLY . 50301 1 97 . LYS . 50301 1 98 . MET . 50301 1 99 . VAL . 50301 1 100 . ASN . 50301 1 101 . GLU . 50301 1 102 . ALA . 50301 1 103 . LEU . 50301 1 104 . VAL . 50301 1 105 . ARG . 50301 1 106 . GLN . 50301 1 107 . GLY . 50301 1 108 . LEU . 50301 1 109 . ALA . 50301 1 110 . LYS . 50301 1 111 . VAL . 50301 1 112 . ALA . 50301 1 113 . TYR . 50301 1 114 . VAL . 50301 1 115 . TYR . 50301 1 116 . LYS . 50301 1 117 . PRO . 50301 1 118 . ASN . 50301 1 119 . ASN . 50301 1 120 . THR . 50301 1 121 . HIS . 50301 1 122 . GLU . 50301 1 123 . GLN . 50301 1 124 . HIS . 50301 1 125 . LEU . 50301 1 126 . ARG . 50301 1 127 . LYS . 50301 1 128 . SER . 50301 1 129 . GLU . 50301 1 130 . ALA . 50301 1 131 . GLN . 50301 1 132 . ALA . 50301 1 133 . LYS . 50301 1 134 . LYS . 50301 1 135 . GLU . 50301 1 136 . LYS . 50301 1 137 . LEU . 50301 1 138 . ASN . 50301 1 139 . ILE . 50301 1 140 . TRP . 50301 1 141 . SER . 50301 1 142 . GLU . 50301 1 143 . ASP . 50301 1 144 . ASN . 50301 1 145 . ALA . 50301 1 146 . ASP . 50301 1 147 . SER . 50301 1 148 . GLY . 50301 1 149 . GLN . 50301 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 . ALA 1 1 50301 1 . THR 2 2 50301 1 . SER 3 3 50301 1 . THR 4 4 50301 1 . LYS 5 5 50301 1 . LYS 6 6 50301 1 . LEU 7 7 50301 1 . HIS 8 8 50301 1 . LYS 9 9 50301 1 . GLU 10 10 50301 1 . PRO 11 11 50301 1 . ALA 12 12 50301 1 . THR 13 13 50301 1 . LEU 14 14 50301 1 . ILE 15 15 50301 1 . LYS 16 16 50301 1 . ALA 17 17 50301 1 . ILE 18 18 50301 1 . ASP 19 19 50301 1 . GLY 20 20 50301 1 . ASP 21 21 50301 1 . THR 22 22 50301 1 . VAL 23 23 50301 1 . LYS 24 24 50301 1 . LEU 25 25 50301 1 . MET 26 26 50301 1 . TYR 27 27 50301 1 . LYS 28 28 50301 1 . GLY 29 29 50301 1 . GLN 30 30 50301 1 . PRO 31 31 50301 1 . MET 32 32 50301 1 . THR 33 33 50301 1 . PHE 34 34 50301 1 . ARG 35 35 50301 1 . LEU 36 36 50301 1 . LEU 37 37 50301 1 . LEU 38 38 50301 1 . VAL 39 39 50301 1 . ASP 40 40 50301 1 . THR 41 41 50301 1 . PRO 42 42 50301 1 . GLU 43 43 50301 1 . THR 44 44 50301 1 . LYS 45 45 50301 1 . HIS 46 46 50301 1 . PRO 47 47 50301 1 . LYS 48 48 50301 1 . LYS 49 49 50301 1 . GLY 50 50 50301 1 . VAL 51 51 50301 1 . GLU 52 52 50301 1 . LYS 53 53 50301 1 . TYR 54 54 50301 1 . GLY 55 55 50301 1 . PRO 56 56 50301 1 . GLU 57 57 50301 1 . ALA 58 58 50301 1 . SER 59 59 50301 1 . ALA 60 60 50301 1 . PHE 61 61 50301 1 . THR 62 62 50301 1 . LYS 63 63 50301 1 . LYS 64 64 50301 1 . MET 65 65 50301 1 . VAL 66 66 50301 1 . GLU 67 67 50301 1 . ASN 68 68 50301 1 . ALA 69 69 50301 1 . LYS 70 70 50301 1 . LYS 71 71 50301 1 . ILE 72 72 50301 1 . GLU 73 73 50301 1 . VAL 74 74 50301 1 . GLU 75 75 50301 1 . PHE 76 76 50301 1 . ASP 77 77 50301 1 . LYS 78 78 50301 1 . GLY 79 79 50301 1 . GLN 80 80 50301 1 . ARG 81 81 50301 1 . THR 82 82 50301 1 . ASP 83 83 50301 1 . LYS 84 84 50301 1 . TYR 85 85 50301 1 . GLY 86 86 50301 1 . ARG 87 87 50301 1 . GLY 88 88 50301 1 . LEU 89 89 50301 1 . ALA 90 90 50301 1 . TYR 91 91 50301 1 . ILE 92 92 50301 1 . TYR 93 93 50301 1 . ALA 94 94 50301 1 . ASP 95 95 50301 1 . GLY 96 96 50301 1 . LYS 97 97 50301 1 . MET 98 98 50301 1 . VAL 99 99 50301 1 . ASN 100 100 50301 1 . GLU 101 101 50301 1 . ALA 102 102 50301 1 . LEU 103 103 50301 1 . VAL 104 104 50301 1 . ARG 105 105 50301 1 . GLN 106 106 50301 1 . GLY 107 107 50301 1 . LEU 108 108 50301 1 . ALA 109 109 50301 1 . LYS 110 110 50301 1 . VAL 111 111 50301 1 . ALA 112 112 50301 1 . TYR 113 113 50301 1 . VAL 114 114 50301 1 . TYR 115 115 50301 1 . LYS 116 116 50301 1 . PRO 117 117 50301 1 . ASN 118 118 50301 1 . ASN 119 119 50301 1 . THR 120 120 50301 1 . HIS 121 121 50301 1 . GLU 122 122 50301 1 . GLN 123 123 50301 1 . HIS 124 124 50301 1 . LEU 125 125 50301 1 . ARG 126 126 50301 1 . LYS 127 127 50301 1 . SER 128 128 50301 1 . GLU 129 129 50301 1 . ALA 130 130 50301 1 . GLN 131 131 50301 1 . ALA 132 132 50301 1 . LYS 133 133 50301 1 . LYS 134 134 50301 1 . GLU 135 135 50301 1 . LYS 136 136 50301 1 . LEU 137 137 50301 1 . ASN 138 138 50301 1 . ILE 139 139 50301 1 . TRP 140 140 50301 1 . SER 141 141 50301 1 . GLU 142 142 50301 1 . ASP 143 143 50301 1 . ASN 144 144 50301 1 . ALA 145 145 50301 1 . ASP 146 146 50301 1 . SER 147 147 50301 1 . GLY 148 148 50301 1 . GLN 149 149 50301 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50301 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus Foggie . . . . . . . . . . . . 50301 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50301 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMT7-SN . . . 50301 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50301 _Sample.ID 1 _Sample.Name 'Staphylococcal nuclease' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Staphylococcal nuclease' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 650 . . uM . . . . 50301 1 2 MOPS 'natural abundance' . . . . . . 10 . . mM . . . . 50301 1 3 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 50301 1 4 urea 'natural abundance' . . . . . . 2.91 . . M . . . . 50301 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 50301 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Urea denatured' _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' 0.04 . M 50301 1 pH 5.4 . pH 50301 1 pressure 1 . atm 50301 1 temperature 295 . K 50301 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50301 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50301 1 . processing 50301 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50301 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50301 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50301 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50301 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.650 internal indirect 0.25145 . . . . . 50301 1 H 1 water protons . . . . ppm 4.650 internal direct 1 . . . . . 50301 1 N 15 water protons . . . . ppm 4.650 internal indirect 0.101329 . . . . . 50301 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Urea denatured Staphylococcal nuclease' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 50301 1 2 '3D HNCACB' . . . 50301 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50301 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 1 1 ALA CA C 13 49.092 0.00 . 1 . . . . . 1 ALA CA . 50301 1 2 . 1 . 1 1 1 ALA CB C 13 16.694 0.00 . 1 . . . . . 1 ALA CB . 50301 1 3 . 1 . 1 2 2 THR H H 1 8.590 0.00 . 1 . . . . . 2 THR H . 50301 1 4 . 1 . 1 2 2 THR CA C 13 59.242 0.02 . 1 . . . . . 2 THR CA . 50301 1 5 . 1 . 1 2 2 THR CB C 13 67.226 0.04 . 1 . . . . . 2 THR CB . 50301 1 6 . 1 . 1 2 2 THR N N 15 114.876 0.01 . 1 . . . . . 2 THR N . 50301 1 7 . 1 . 1 3 3 SER H H 1 8.471 0.00 . 1 . . . . . 3 SER H . 50301 1 8 . 1 . 1 3 3 SER CA C 13 55.279 0.02 . 1 . . . . . 3 SER CA . 50301 1 9 . 1 . 1 3 3 SER CB C 13 61.150 0.00 . 1 . . . . . 3 SER CB . 50301 1 10 . 1 . 1 3 3 SER N N 15 118.590 0.01 . 1 . . . . . 3 SER N . 50301 1 11 . 1 . 1 4 4 THR H H 1 8.288 0.00 . 1 . . . . . 4 THR H . 50301 1 12 . 1 . 1 4 4 THR CA C 13 59.150 0.03 . 1 . . . . . 4 THR CA . 50301 1 13 . 1 . 1 4 4 THR CB C 13 66.995 0.03 . 1 . . . . . 4 THR CB . 50301 1 14 . 1 . 1 4 4 THR N N 15 116.674 0.00 . 1 . . . . . 4 THR N . 50301 1 15 . 1 . 1 5 5 LYS H H 1 8.277 0.00 . 1 . . . . . 5 LYS H . 50301 1 16 . 1 . 1 5 5 LYS CA C 13 53.754 0.00 . 1 . . . . . 5 LYS CA . 50301 1 17 . 1 . 1 5 5 LYS CB C 13 30.351 0.00 . 1 . . . . . 5 LYS CB . 50301 1 18 . 1 . 1 5 5 LYS N N 15 124.010 0.01 . 1 . . . . . 5 LYS N . 50301 1 19 . 1 . 1 7 7 LEU CA C 13 52.368 0.01 . 1 . . . . . 7 LEU CA . 50301 1 20 . 1 . 1 7 7 LEU CB C 13 39.895 0.02 . 1 . . . . . 7 LEU CB . 50301 1 21 . 1 . 1 8 8 HIS H H 1 8.551 0.00 . 1 . . . . . 8 HIS H . 50301 1 22 . 1 . 1 8 8 HIS CA C 13 52.383 0.00 . 1 . . . . . 8 HIS CA . 50301 1 23 . 1 . 1 8 8 HIS CB C 13 26.631 0.00 . 1 . . . . . 8 HIS CB . 50301 1 24 . 1 . 1 8 8 HIS N N 15 120.038 0.01 . 1 . . . . . 8 HIS N . 50301 1 25 . 1 . 1 9 9 LYS CB C 13 30.400 0.00 . 1 . . . . . 9 LYS CB . 50301 1 26 . 1 . 1 10 10 GLU H H 1 8.457 0.00 . 1 . . . . . 10 GLU H . 50301 1 27 . 1 . 1 10 10 GLU N N 15 119.848 0.00 . 1 . . . . . 10 GLU N . 50301 1 28 . 1 . 1 11 11 PRO CA C 13 60.291 0.00 . 1 . . . . . 11 PRO CA . 50301 1 29 . 1 . 1 11 11 PRO CB C 13 29.433 0.00 . 1 . . . . . 11 PRO CB . 50301 1 30 . 1 . 1 12 12 ALA H H 1 8.409 0.00 . 1 . . . . . 12 ALA H . 50301 1 31 . 1 . 1 12 12 ALA CA C 13 49.827 0.02 . 1 . . . . . 12 ALA CA . 50301 1 32 . 1 . 1 12 12 ALA CB C 13 16.502 0.01 . 1 . . . . . 12 ALA CB . 50301 1 33 . 1 . 1 12 12 ALA N N 15 124.383 0.01 . 1 . . . . . 12 ALA N . 50301 1 34 . 1 . 1 13 13 THR H H 1 8.066 0.00 . 1 . . . . . 13 THR H . 50301 1 35 . 1 . 1 13 13 THR CA C 13 59.060 0.08 . 1 . . . . . 13 THR CA . 50301 1 36 . 1 . 1 13 13 THR CB C 13 67.057 0.04 . 1 . . . . . 13 THR CB . 50301 1 37 . 1 . 1 13 13 THR N N 15 113.821 0.03 . 1 . . . . . 13 THR N . 50301 1 38 . 1 . 1 14 14 LEU H H 1 8.222 0.00 . 1 . . . . . 14 LEU H . 50301 1 39 . 1 . 1 14 14 LEU CA C 13 52.364 0.00 . 1 . . . . . 14 LEU CA . 50301 1 40 . 1 . 1 14 14 LEU CB C 13 39.831 0.00 . 1 . . . . . 14 LEU CB . 50301 1 41 . 1 . 1 14 14 LEU N N 15 125.216 0.04 . 1 . . . . . 14 LEU N . 50301 1 42 . 1 . 1 15 15 ILE CA C 13 58.099 0.00 . 1 . . . . . 15 ILE CA . 50301 1 43 . 1 . 1 15 15 ILE CB C 13 35.852 0.00 . 1 . . . . . 15 ILE CB . 50301 1 44 . 1 . 1 16 16 LYS H H 1 8.371 0.00 . 1 . . . . . 16 LYS H . 50301 1 45 . 1 . 1 16 16 LYS CA C 13 53.291 0.02 . 1 . . . . . 16 LYS CA . 50301 1 46 . 1 . 1 16 16 LYS CB C 13 30.584 0.00 . 1 . . . . . 16 LYS CB . 50301 1 47 . 1 . 1 16 16 LYS N N 15 126.546 0.03 . 1 . . . . . 16 LYS N . 50301 1 48 . 1 . 1 17 17 ALA H H 1 8.337 0.00 . 1 . . . . . 17 ALA H . 50301 1 49 . 1 . 1 17 17 ALA CA C 13 49.553 0.02 . 1 . . . . . 17 ALA CA . 50301 1 50 . 1 . 1 17 17 ALA CB C 13 16.520 0.01 . 1 . . . . . 17 ALA CB . 50301 1 51 . 1 . 1 17 17 ALA N N 15 126.280 0.03 . 1 . . . . . 17 ALA N . 50301 1 52 . 1 . 1 18 18 ILE H H 1 8.179 0.00 . 1 . . . . . 18 ILE H . 50301 1 53 . 1 . 1 18 18 ILE CA C 13 58.476 0.00 . 1 . . . . . 18 ILE CA . 50301 1 54 . 1 . 1 18 18 ILE CB C 13 36.152 0.00 . 1 . . . . . 18 ILE CB . 50301 1 55 . 1 . 1 18 18 ILE N N 15 120.299 0.04 . 1 . . . . . 18 ILE N . 50301 1 56 . 1 . 1 19 19 ASP CA C 13 51.477 0.00 . 1 . . . . . 19 ASP CA . 50301 1 57 . 1 . 1 19 19 ASP CB C 13 38.543 0.00 . 1 . . . . . 19 ASP CB . 50301 1 58 . 1 . 1 20 20 GLY H H 1 8.285 0.00 . 1 . . . . . 20 GLY H . 50301 1 59 . 1 . 1 20 20 GLY CA C 13 42.950 0.00 . 1 . . . . . 20 GLY CA . 50301 1 60 . 1 . 1 20 20 GLY N N 15 109.307 0.04 . 1 . . . . . 20 GLY N . 50301 1 61 . 1 . 1 21 21 ASP CA C 13 51.700 0.02 . 1 . . . . . 21 ASP CA . 50301 1 62 . 1 . 1 21 21 ASP CB C 13 38.362 0.02 . 1 . . . . . 21 ASP CB . 50301 1 63 . 1 . 1 22 22 THR H H 1 8.069 0.00 . 1 . . . . . 22 THR H . 50301 1 64 . 1 . 1 22 22 THR CA C 13 59.702 0.00 . 1 . . . . . 22 THR CA . 50301 1 65 . 1 . 1 22 22 THR CB C 13 67.016 0.00 . 1 . . . . . 22 THR CB . 50301 1 66 . 1 . 1 22 22 THR N N 15 114.176 0.09 . 1 . . . . . 22 THR N . 50301 1 67 . 1 . 1 23 23 VAL H H 1 8.039 0.00 . 1 . . . . . 23 VAL H . 50301 1 68 . 1 . 1 23 23 VAL CA C 13 60.213 0.15 . 1 . . . . . 23 VAL CA . 50301 1 69 . 1 . 1 23 23 VAL CB C 13 29.663 0.01 . 1 . . . . . 23 VAL CB . 50301 1 70 . 1 . 1 23 23 VAL N N 15 122.577 0.03 . 1 . . . . . 23 VAL N . 50301 1 71 . 1 . 1 24 24 LYS H H 1 8.514 0.00 . 1 . . . . . 24 LYS H . 50301 1 72 . 1 . 1 24 24 LYS CA C 13 53.663 0.00 . 1 . . . . . 24 LYS CA . 50301 1 73 . 1 . 1 24 24 LYS CB C 13 30.486 0.00 . 1 . . . . . 24 LYS CB . 50301 1 74 . 1 . 1 24 24 LYS N N 15 122.550 0.02 . 1 . . . . . 24 LYS N . 50301 1 75 . 1 . 1 38 38 LEU CA C 13 52.196 0.00 . 1 . . . . . 38 LEU CA . 50301 1 76 . 1 . 1 38 38 LEU CB C 13 39.507 0.00 . 1 . . . . . 38 LEU CB . 50301 1 77 . 1 . 1 39 39 VAL H H 1 8.058 0.00 . 1 . . . . . 39 VAL H . 50301 1 78 . 1 . 1 39 39 VAL N N 15 120.695 0.03 . 1 . . . . . 39 VAL N . 50301 1 79 . 1 . 1 40 40 ASP CA C 13 51.322 0.04 . 1 . . . . . 40 ASP CA . 50301 1 80 . 1 . 1 40 40 ASP CB C 13 38.593 0.00 . 1 . . . . . 40 ASP CB . 50301 1 81 . 1 . 1 41 41 THR H H 1 8.081 0.00 . 1 . . . . . 41 THR H . 50301 1 82 . 1 . 1 41 41 THR CA C 13 56.812 0.00 . 1 . . . . . 41 THR CA . 50301 1 83 . 1 . 1 41 41 THR CB C 13 66.954 0.00 . 1 . . . . . 41 THR CB . 50301 1 84 . 1 . 1 41 41 THR N N 15 116.083 0.06 . 1 . . . . . 41 THR N . 50301 1 85 . 1 . 1 42 42 PRO CA C 13 60.874 0.00 . 1 . . . . . 42 PRO CA . 50301 1 86 . 1 . 1 42 42 PRO CB C 13 29.348 0.00 . 1 . . . . . 42 PRO CB . 50301 1 87 . 1 . 1 43 43 GLU H H 1 8.481 0.00 . 1 . . . . . 43 GLU H . 50301 1 88 . 1 . 1 43 43 GLU CA C 13 54.059 0.01 . 1 . . . . . 43 GLU CA . 50301 1 89 . 1 . 1 43 43 GLU CB C 13 27.366 0.02 . 1 . . . . . 43 GLU CB . 50301 1 90 . 1 . 1 43 43 GLU N N 15 120.302 0.08 . 1 . . . . . 43 GLU N . 50301 1 91 . 1 . 1 44 44 THR H H 1 8.099 0.00 . 1 . . . . . 44 THR H . 50301 1 92 . 1 . 1 44 44 THR CA C 13 59.373 0.00 . 1 . . . . . 44 THR CA . 50301 1 93 . 1 . 1 44 44 THR CB C 13 66.954 0.00 . 1 . . . . . 44 THR CB . 50301 1 94 . 1 . 1 44 44 THR N N 15 115.795 0.01 . 1 . . . . . 44 THR N . 50301 1 95 . 1 . 1 45 45 LYS CA C 13 53.391 0.00 . 1 . . . . . 45 LYS CA . 50301 1 96 . 1 . 1 45 45 LYS CB C 13 30.726 0.00 . 1 . . . . . 45 LYS CB . 50301 1 97 . 1 . 1 46 46 HIS H H 1 8.575 0.00 . 1 . . . . . 46 HIS H . 50301 1 98 . 1 . 1 46 46 HIS CA C 13 51.558 0.00 . 1 . . . . . 46 HIS CA . 50301 1 99 . 1 . 1 46 46 HIS CB C 13 26.705 0.00 . 1 . . . . . 46 HIS CB . 50301 1 100 . 1 . 1 46 46 HIS N N 15 124.212 0.02 . 1 . . . . . 46 HIS N . 50301 1 101 . 1 . 1 49 49 LYS CA C 13 53.675 0.00 . 1 . . . . . 49 LYS CA . 50301 1 102 . 1 . 1 49 49 LYS CB C 13 30.674 0.00 . 1 . . . . . 49 LYS CB . 50301 1 103 . 1 . 1 50 50 GLY H H 1 8.461 0.00 . 1 . . . . . 50 GLY H . 50301 1 104 . 1 . 1 50 50 GLY CA C 13 42.440 0.01 . 1 . . . . . 50 GLY CA . 50301 1 105 . 1 . 1 50 50 GLY N N 15 111.014 0.01 . 1 . . . . . 50 GLY N . 50301 1 106 . 1 . 1 51 51 VAL H H 1 7.994 0.00 . 1 . . . . . 51 VAL H . 50301 1 107 . 1 . 1 51 51 VAL CA C 13 59.460 0.01 . 1 . . . . . 51 VAL CA . 50301 1 108 . 1 . 1 51 51 VAL CB C 13 30.032 0.04 . 1 . . . . . 51 VAL CB . 50301 1 109 . 1 . 1 51 51 VAL N N 15 118.911 0.00 . 1 . . . . . 51 VAL N . 50301 1 110 . 1 . 1 52 52 GLU H H 1 8.493 0.00 . 1 . . . . . 52 GLU H . 50301 1 111 . 1 . 1 52 52 GLU CA C 13 53.671 0.00 . 1 . . . . . 52 GLU CA . 50301 1 112 . 1 . 1 52 52 GLU CB C 13 27.417 0.00 . 1 . . . . . 52 GLU CB . 50301 1 113 . 1 . 1 52 52 GLU N N 15 124.731 0.05 . 1 . . . . . 52 GLU N . 50301 1 114 . 1 . 1 54 54 TYR CA C 13 54.615 0.00 . 1 . . . . . 54 TYR CA . 50301 1 115 . 1 . 1 54 54 TYR CB C 13 36.603 0.00 . 1 . . . . . 54 TYR CB . 50301 1 116 . 1 . 1 55 55 GLY H H 1 8.226 0.00 . 1 . . . . . 55 GLY H . 50301 1 117 . 1 . 1 55 55 GLY CA C 13 41.936 0.00 . 1 . . . . . 55 GLY CA . 50301 1 118 . 1 . 1 55 55 GLY N N 15 110.381 0.01 . 1 . . . . . 55 GLY N . 50301 1 119 . 1 . 1 56 56 PRO CA C 13 60.656 0.02 . 1 . . . . . 56 PRO CA . 50301 1 120 . 1 . 1 56 56 PRO CB C 13 29.471 0.03 . 1 . . . . . 56 PRO CB . 50301 1 121 . 1 . 1 57 57 GLU H H 1 8.601 0.00 . 1 . . . . . 57 GLU H . 50301 1 122 . 1 . 1 57 57 GLU CA C 13 53.949 0.02 . 1 . . . . . 57 GLU CA . 50301 1 123 . 1 . 1 57 57 GLU CB C 13 27.029 0.10 . 1 . . . . . 57 GLU CB . 50301 1 124 . 1 . 1 57 57 GLU N N 15 120.536 0.03 . 1 . . . . . 57 GLU N . 50301 1 125 . 1 . 1 58 58 ALA H H 1 8.212 0.00 . 1 . . . . . 58 ALA H . 50301 1 126 . 1 . 1 58 58 ALA CA C 13 50.002 0.00 . 1 . . . . . 58 ALA CA . 50301 1 127 . 1 . 1 58 58 ALA CB C 13 16.514 0.01 . 1 . . . . . 58 ALA CB . 50301 1 128 . 1 . 1 58 58 ALA N N 15 124.752 0.05 . 1 . . . . . 58 ALA N . 50301 1 129 . 1 . 1 59 59 SER H H 1 8.168 0.00 . 1 . . . . . 59 SER H . 50301 1 130 . 1 . 1 59 59 SER CA C 13 55.623 0.01 . 1 . . . . . 59 SER CA . 50301 1 131 . 1 . 1 59 59 SER CB C 13 61.030 0.03 . 1 . . . . . 59 SER CB . 50301 1 132 . 1 . 1 59 59 SER N N 15 114.688 0.02 . 1 . . . . . 59 SER N . 50301 1 133 . 1 . 1 60 60 ALA H H 1 8.188 0.00 . 1 . . . . . 60 ALA H . 50301 1 134 . 1 . 1 60 60 ALA CA C 13 50.139 0.01 . 1 . . . . . 60 ALA CA . 50301 1 135 . 1 . 1 60 60 ALA CB C 13 16.444 0.01 . 1 . . . . . 60 ALA CB . 50301 1 136 . 1 . 1 60 60 ALA N N 15 125.390 0.01 . 1 . . . . . 60 ALA N . 50301 1 137 . 1 . 1 61 61 PHE H H 1 8.043 0.00 . 1 . . . . . 61 PHE H . 50301 1 138 . 1 . 1 61 61 PHE CA C 13 55.099 0.00 . 1 . . . . . 61 PHE CA . 50301 1 139 . 1 . 1 61 61 PHE CB C 13 36.769 0.00 . 1 . . . . . 61 PHE CB . 50301 1 140 . 1 . 1 61 61 PHE N N 15 118.457 0.00 . 1 . . . . . 61 PHE N . 50301 1 141 . 1 . 1 62 62 THR H H 1 7.905 0.00 . 1 . . . . . 62 THR H . 50301 1 142 . 1 . 1 62 62 THR CA C 13 59.206 0.00 . 1 . . . . . 62 THR CA . 50301 1 143 . 1 . 1 62 62 THR CB C 13 67.152 0.00 . 1 . . . . . 62 THR CB . 50301 1 144 . 1 . 1 62 62 THR N N 15 115.699 0.05 . 1 . . . . . 62 THR N . 50301 1 145 . 1 . 1 65 65 MET CA C 13 52.834 0.06 . 1 . . . . . 65 MET CA . 50301 1 146 . 1 . 1 65 65 MET CB C 13 30.194 0.00 . 1 . . . . . 65 MET CB . 50301 1 147 . 1 . 1 66 66 VAL H H 1 8.175 0.00 . 1 . . . . . 66 VAL H . 50301 1 148 . 1 . 1 66 66 VAL CA C 13 59.455 0.12 . 1 . . . . . 66 VAL CA . 50301 1 149 . 1 . 1 66 66 VAL CB C 13 30.213 0.05 . 1 . . . . . 66 VAL CB . 50301 1 150 . 1 . 1 66 66 VAL N N 15 121.692 0.02 . 1 . . . . . 66 VAL N . 50301 1 151 . 1 . 1 67 67 GLU H H 1 8.371 0.00 . 1 . . . . . 67 GLU H . 50301 1 152 . 1 . 1 67 67 GLU CA C 13 53.537 0.00 . 1 . . . . . 67 GLU CA . 50301 1 153 . 1 . 1 67 67 GLU CB C 13 27.494 0.00 . 1 . . . . . 67 GLU CB . 50301 1 154 . 1 . 1 67 67 GLU N N 15 124.142 0.02 . 1 . . . . . 67 GLU N . 50301 1 155 . 1 . 1 72 72 ILE CA C 13 58.344 0.01 . 1 . . . . . 72 ILE CA . 50301 1 156 . 1 . 1 72 72 ILE CB C 13 35.955 0.01 . 1 . . . . . 72 ILE CB . 50301 1 157 . 1 . 1 73 73 GLU H H 1 8.460 0.00 . 1 . . . . . 73 GLU H . 50301 1 158 . 1 . 1 73 73 GLU CA C 13 53.418 0.05 . 1 . . . . . 73 GLU CA . 50301 1 159 . 1 . 1 73 73 GLU CB C 13 27.526 0.05 . 1 . . . . . 73 GLU CB . 50301 1 160 . 1 . 1 73 73 GLU N N 15 125.658 0.09 . 1 . . . . . 73 GLU N . 50301 1 161 . 1 . 1 74 74 VAL H H 1 8.150 0.00 . 1 . . . . . 74 VAL H . 50301 1 162 . 1 . 1 74 74 VAL CA C 13 59.666 0.09 . 1 . . . . . 74 VAL CA . 50301 1 163 . 1 . 1 74 74 VAL CB C 13 30.146 0.04 . 1 . . . . . 74 VAL CB . 50301 1 164 . 1 . 1 74 74 VAL N N 15 121.328 0.05 . 1 . . . . . 74 VAL N . 50301 1 165 . 1 . 1 75 75 GLU H H 1 8.458 0.00 . 1 . . . . . 75 GLU H . 50301 1 166 . 1 . 1 75 75 GLU CA C 13 53.623 0.13 . 1 . . . . . 75 GLU CA . 50301 1 167 . 1 . 1 75 75 GLU CB C 13 27.588 0.01 . 1 . . . . . 75 GLU CB . 50301 1 168 . 1 . 1 75 75 GLU N N 15 124.591 0.06 . 1 . . . . . 75 GLU N . 50301 1 169 . 1 . 1 76 76 PHE H H 1 8.220 0.00 . 1 . . . . . 76 PHE H . 50301 1 170 . 1 . 1 76 76 PHE CA C 13 54.972 0.08 . 1 . . . . . 76 PHE CA . 50301 1 171 . 1 . 1 76 76 PHE CB C 13 37.015 0.08 . 1 . . . . . 76 PHE CB . 50301 1 172 . 1 . 1 76 76 PHE N N 15 121.519 0.03 . 1 . . . . . 76 PHE N . 50301 1 173 . 1 . 1 77 77 ASP H H 1 8.340 0.00 . 1 . . . . . 77 ASP H . 50301 1 174 . 1 . 1 77 77 ASP CA C 13 51.386 0.02 . 1 . . . . . 77 ASP CA . 50301 1 175 . 1 . 1 77 77 ASP CB C 13 38.486 0.06 . 1 . . . . . 77 ASP CB . 50301 1 176 . 1 . 1 77 77 ASP N N 15 121.868 0.08 . 1 . . . . . 77 ASP N . 50301 1 177 . 1 . 1 78 78 LYS H H 1 8.247 0.00 . 1 . . . . . 78 LYS H . 50301 1 178 . 1 . 1 78 78 LYS CA C 13 54.018 0.01 . 1 . . . . . 78 LYS CA . 50301 1 179 . 1 . 1 78 78 LYS CB C 13 29.902 0.02 . 1 . . . . . 78 LYS CB . 50301 1 180 . 1 . 1 78 78 LYS N N 15 122.357 0.11 . 1 . . . . . 78 LYS N . 50301 1 181 . 1 . 1 79 79 GLY H H 1 8.407 0.00 . 1 . . . . . 79 GLY H . 50301 1 182 . 1 . 1 79 79 GLY CA C 13 42.665 0.02 . 1 . . . . . 79 GLY CA . 50301 1 183 . 1 . 1 79 79 GLY N N 15 108.951 0.04 . 1 . . . . . 79 GLY N . 50301 1 184 . 1 . 1 80 80 GLN H H 1 8.120 0.00 . 1 . . . . . 80 GLN H . 50301 1 185 . 1 . 1 80 80 GLN CA C 13 53.013 0.00 . 1 . . . . . 80 GLN CA . 50301 1 186 . 1 . 1 80 80 GLN CB C 13 26.861 0.00 . 1 . . . . . 80 GLN CB . 50301 1 187 . 1 . 1 80 80 GLN N N 15 119.600 0.02 . 1 . . . . . 80 GLN N . 50301 1 188 . 1 . 1 81 81 ARG CA C 13 53.532 0.00 . 1 . . . . . 81 ARG CA . 50301 1 189 . 1 . 1 81 81 ARG CB C 13 28.232 0.00 . 1 . . . . . 81 ARG CB . 50301 1 190 . 1 . 1 82 82 THR H H 1 8.196 0.00 . 1 . . . . . 82 THR H . 50301 1 191 . 1 . 1 82 82 THR CA C 13 58.668 0.02 . 1 . . . . . 82 THR CA . 50301 1 192 . 1 . 1 82 82 THR CB C 13 67.462 0.01 . 1 . . . . . 82 THR CB . 50301 1 193 . 1 . 1 82 82 THR N N 15 114.560 0.02 . 1 . . . . . 82 THR N . 50301 1 194 . 1 . 1 83 83 ASP H H 1 8.404 0.00 . 1 . . . . . 83 ASP H . 50301 1 195 . 1 . 1 83 83 ASP CA C 13 51.140 0.00 . 1 . . . . . 83 ASP CA . 50301 1 196 . 1 . 1 83 83 ASP CB C 13 38.576 0.00 . 1 . . . . . 83 ASP CB . 50301 1 197 . 1 . 1 83 83 ASP N N 15 122.326 0.03 . 1 . . . . . 83 ASP N . 50301 1 198 . 1 . 1 84 84 LYS CA C 13 54.523 0.00 . 1 . . . . . 84 LYS CA . 50301 1 199 . 1 . 1 84 84 LYS CB C 13 29.945 0.02 . 1 . . . . . 84 LYS CB . 50301 1 200 . 1 . 1 85 85 TYR H H 1 8.089 0.00 . 1 . . . . . 85 TYR H . 50301 1 201 . 1 . 1 85 85 TYR CA C 13 54.995 0.02 . 1 . . . . . 85 TYR CA . 50301 1 202 . 1 . 1 85 85 TYR CB C 13 35.825 0.00 . 1 . . . . . 85 TYR CB . 50301 1 203 . 1 . 1 85 85 TYR N N 15 119.319 0.04 . 1 . . . . . 85 TYR N . 50301 1 204 . 1 . 1 86 86 GLY H H 1 8.138 0.00 . 1 . . . . . 86 GLY H . 50301 1 205 . 1 . 1 86 86 GLY CA C 13 42.853 0.03 . 1 . . . . . 86 GLY CA . 50301 1 206 . 1 . 1 86 86 GLY N N 15 109.663 0.03 . 1 . . . . . 86 GLY N . 50301 1 207 . 1 . 1 87 87 ARG H H 1 8.275 0.00 . 1 . . . . . 87 ARG H . 50301 1 208 . 1 . 1 87 87 ARG CA C 13 53.422 0.01 . 1 . . . . . 87 ARG CA . 50301 1 209 . 1 . 1 87 87 ARG CB C 13 28.006 0.03 . 1 . . . . . 87 ARG CB . 50301 1 210 . 1 . 1 87 87 ARG N N 15 120.516 0.03 . 1 . . . . . 87 ARG N . 50301 1 211 . 1 . 1 88 88 GLY H H 1 8.466 0.00 . 1 . . . . . 88 GLY H . 50301 1 212 . 1 . 1 88 88 GLY CA C 13 42.656 0.02 . 1 . . . . . 88 GLY CA . 50301 1 213 . 1 . 1 88 88 GLY N N 15 109.716 0.03 . 1 . . . . . 88 GLY N . 50301 1 214 . 1 . 1 89 89 LEU H H 1 8.009 0.00 . 1 . . . . . 89 LEU H . 50301 1 215 . 1 . 1 89 89 LEU CA C 13 52.252 0.04 . 1 . . . . . 89 LEU CA . 50301 1 216 . 1 . 1 89 89 LEU CB C 13 39.902 0.01 . 1 . . . . . 89 LEU CB . 50301 1 217 . 1 . 1 89 89 LEU N N 15 121.416 0.02 . 1 . . . . . 89 LEU N . 50301 1 218 . 1 . 1 90 90 ALA H H 1 8.198 0.00 . 1 . . . . . 90 ALA H . 50301 1 219 . 1 . 1 90 90 ALA CA C 13 49.643 0.01 . 1 . . . . . 90 ALA CA . 50301 1 220 . 1 . 1 90 90 ALA CB C 13 16.471 0.01 . 1 . . . . . 90 ALA CB . 50301 1 221 . 1 . 1 90 90 ALA N N 15 124.494 0.05 . 1 . . . . . 90 ALA N . 50301 1 222 . 1 . 1 91 91 TYR H H 1 7.973 0.00 . 1 . . . . . 91 TYR H . 50301 1 223 . 1 . 1 91 91 TYR CA C 13 55.020 0.01 . 1 . . . . . 91 TYR CA . 50301 1 224 . 1 . 1 91 91 TYR CB C 13 36.289 0.02 . 1 . . . . . 91 TYR CB . 50301 1 225 . 1 . 1 91 91 TYR N N 15 119.215 0.00 . 1 . . . . . 91 TYR N . 50301 1 226 . 1 . 1 92 92 ILE H H 1 7.859 0.00 . 1 . . . . . 92 ILE H . 50301 1 227 . 1 . 1 92 92 ILE CA C 13 58.061 0.04 . 1 . . . . . 92 ILE CA . 50301 1 228 . 1 . 1 92 92 ILE CB C 13 36.261 0.00 . 1 . . . . . 92 ILE CB . 50301 1 229 . 1 . 1 92 92 ILE N N 15 122.159 0.01 . 1 . . . . . 92 ILE N . 50301 1 230 . 1 . 1 93 93 TYR H H 1 8.123 0.00 . 1 . . . . . 93 TYR H . 50301 1 231 . 1 . 1 93 93 TYR CA C 13 54.775 0.00 . 1 . . . . . 93 TYR CA . 50301 1 232 . 1 . 1 93 93 TYR CB C 13 36.265 0.00 . 1 . . . . . 93 TYR CB . 50301 1 233 . 1 . 1 93 93 TYR N N 15 124.036 0.06 . 1 . . . . . 93 TYR N . 50301 1 234 . 1 . 1 95 95 ASP CA C 13 51.522 0.00 . 1 . . . . . 95 ASP CA . 50301 1 235 . 1 . 1 95 95 ASP CB C 13 38.283 0.00 . 1 . . . . . 95 ASP CB . 50301 1 236 . 1 . 1 96 96 GLY H H 1 8.231 0.00 . 1 . . . . . 96 GLY H . 50301 1 237 . 1 . 1 96 96 GLY CA C 13 42.912 0.02 . 1 . . . . . 96 GLY CA . 50301 1 238 . 1 . 1 96 96 GLY N N 15 108.312 0.01 . 1 . . . . . 96 GLY N . 50301 1 239 . 1 . 1 97 97 LYS H H 1 8.002 0.00 . 1 . . . . . 97 LYS H . 50301 1 240 . 1 . 1 97 97 LYS CA C 13 53.610 0.04 . 1 . . . . . 97 LYS CA . 50301 1 241 . 1 . 1 97 97 LYS CB C 13 30.450 0.02 . 1 . . . . . 97 LYS CB . 50301 1 242 . 1 . 1 97 97 LYS N N 15 120.427 0.05 . 1 . . . . . 97 LYS N . 50301 1 243 . 1 . 1 98 98 MET H H 1 8.388 0.00 . 1 . . . . . 98 MET H . 50301 1 244 . 1 . 1 98 98 MET CA C 13 52.806 0.07 . 1 . . . . . 98 MET CA . 50301 1 245 . 1 . 1 98 98 MET CB C 13 30.227 0.03 . 1 . . . . . 98 MET CB . 50301 1 246 . 1 . 1 98 98 MET N N 15 122.507 0.08 . 1 . . . . . 98 MET N . 50301 1 247 . 1 . 1 99 99 VAL H H 1 8.175 0.00 . 1 . . . . . 99 VAL H . 50301 1 248 . 1 . 1 99 99 VAL CA C 13 59.581 0.03 . 1 . . . . . 99 VAL CA . 50301 1 249 . 1 . 1 99 99 VAL CB C 13 30.211 0.11 . 1 . . . . . 99 VAL CB . 50301 1 250 . 1 . 1 99 99 VAL N N 15 121.692 0.02 . 1 . . . . . 99 VAL N . 50301 1 251 . 1 . 1 100 100 ASN H H 1 8.445 0.00 . 1 . . . . . 100 ASN H . 50301 1 252 . 1 . 1 100 100 ASN CA C 13 50.529 0.00 . 1 . . . . . 100 ASN CA . 50301 1 253 . 1 . 1 100 100 ASN CB C 13 36.088 0.01 . 1 . . . . . 100 ASN CB . 50301 1 254 . 1 . 1 100 100 ASN N N 15 122.338 0.02 . 1 . . . . . 100 ASN N . 50301 1 255 . 1 . 1 101 101 GLU H H 1 8.455 0.00 . 1 . . . . . 101 GLU H . 50301 1 256 . 1 . 1 101 101 GLU CB C 13 27.152 0.00 . 1 . . . . . 101 GLU CB . 50301 1 257 . 1 . 1 101 101 GLU N N 15 122.476 0.04 . 1 . . . . . 101 GLU N . 50301 1 258 . 1 . 1 102 102 ALA CA C 13 50.291 0.00 . 1 . . . . . 102 ALA CA . 50301 1 259 . 1 . 1 102 102 ALA CB C 13 16.055 0.00 . 1 . . . . . 102 ALA CB . 50301 1 260 . 1 . 1 103 103 LEU H H 1 7.873 0.00 . 1 . . . . . 103 LEU H . 50301 1 261 . 1 . 1 103 103 LEU CA C 13 52.866 0.02 . 1 . . . . . 103 LEU CA . 50301 1 262 . 1 . 1 103 103 LEU CB C 13 39.501 0.02 . 1 . . . . . 103 LEU CB . 50301 1 263 . 1 . 1 103 103 LEU N N 15 119.920 0.06 . 1 . . . . . 103 LEU N . 50301 1 264 . 1 . 1 104 104 VAL H H 1 7.900 0.00 . 1 . . . . . 104 VAL H . 50301 1 265 . 1 . 1 104 104 VAL CA C 13 60.217 0.00 . 1 . . . . . 104 VAL CA . 50301 1 266 . 1 . 1 104 104 VAL CB C 13 29.759 0.00 . 1 . . . . . 104 VAL CB . 50301 1 267 . 1 . 1 104 104 VAL N N 15 120.695 0.05 . 1 . . . . . 104 VAL N . 50301 1 268 . 1 . 1 105 105 ARG CA C 13 53.117 0.00 . 1 . . . . . 105 ARG CA . 50301 1 269 . 1 . 1 105 105 ARG CB C 13 27.070 0.00 . 1 . . . . . 105 ARG CB . 50301 1 270 . 1 . 1 106 106 GLN H H 1 8.607 0.00 . 1 . . . . . 106 GLN H . 50301 1 271 . 1 . 1 106 106 GLN CA C 13 52.938 0.55 . 1 . . . . . 106 GLN CA . 50301 1 272 . 1 . 1 106 106 GLN CB C 13 26.841 0.00 . 1 . . . . . 106 GLN CB . 50301 1 273 . 1 . 1 106 106 GLN N N 15 120.167 0.01 . 1 . . . . . 106 GLN N . 50301 1 274 . 1 . 1 107 107 GLY H H 1 8.323 0.00 . 1 . . . . . 107 GLY H . 50301 1 275 . 1 . 1 107 107 GLY CA C 13 42.648 0.03 . 1 . . . . . 107 GLY CA . 50301 1 276 . 1 . 1 107 107 GLY N N 15 109.663 0.03 . 1 . . . . . 107 GLY N . 50301 1 277 . 1 . 1 108 108 LEU H H 1 8.022 0.00 . 1 . . . . . 108 LEU H . 50301 1 278 . 1 . 1 108 108 LEU CA C 13 52.327 0.00 . 1 . . . . . 108 LEU CA . 50301 1 279 . 1 . 1 108 108 LEU CB C 13 39.833 0.00 . 1 . . . . . 108 LEU CB . 50301 1 280 . 1 . 1 108 108 LEU N N 15 121.683 0.03 . 1 . . . . . 108 LEU N . 50301 1 281 . 1 . 1 109 109 ALA CA C 13 49.765 0.00 . 1 . . . . . 109 ALA CA . 50301 1 282 . 1 . 1 109 109 ALA CB C 13 16.462 0.00 . 1 . . . . . 109 ALA CB . 50301 1 283 . 1 . 1 110 110 LYS H H 1 8.231 0.00 . 1 . . . . . 110 LYS H . 50301 1 284 . 1 . 1 110 110 LYS CA C 13 53.567 0.02 . 1 . . . . . 110 LYS CA . 50301 1 285 . 1 . 1 110 110 LYS CB C 13 30.416 0.03 . 1 . . . . . 110 LYS CB . 50301 1 286 . 1 . 1 110 110 LYS N N 15 120.845 0.06 . 1 . . . . . 110 LYS N . 50301 1 287 . 1 . 1 111 111 VAL H H 1 8.051 0.00 . 1 . . . . . 111 VAL H . 50301 1 288 . 1 . 1 111 111 VAL CA C 13 59.176 0.01 . 1 . . . . . 111 VAL CA . 50301 1 289 . 1 . 1 111 111 VAL CB C 13 30.229 0.04 . 1 . . . . . 111 VAL CB . 50301 1 290 . 1 . 1 111 111 VAL N N 15 121.297 0.03 . 1 . . . . . 111 VAL N . 50301 1 291 . 1 . 1 112 112 ALA H H 1 8.282 0.00 . 1 . . . . . 112 ALA H . 50301 1 292 . 1 . 1 112 112 ALA CA C 13 49.391 0.02 . 1 . . . . . 112 ALA CA . 50301 1 293 . 1 . 1 112 112 ALA CB C 13 16.624 0.01 . 1 . . . . . 112 ALA CB . 50301 1 294 . 1 . 1 112 112 ALA N N 15 127.867 0.02 . 1 . . . . . 112 ALA N . 50301 1 295 . 1 . 1 113 113 TYR H H 1 8.099 0.00 . 1 . . . . . 113 TYR H . 50301 1 296 . 1 . 1 113 113 TYR CA C 13 55.133 0.00 . 1 . . . . . 113 TYR CA . 50301 1 297 . 1 . 1 113 113 TYR CB C 13 36.436 0.00 . 1 . . . . . 113 TYR CB . 50301 1 298 . 1 . 1 113 113 TYR N N 15 120.663 0.01 . 1 . . . . . 113 TYR N . 50301 1 299 . 1 . 1 114 114 VAL H H 1 7.902 0.00 . 1 . . . . . 114 VAL H . 50301 1 300 . 1 . 1 114 114 VAL CA C 13 58.965 0.00 . 1 . . . . . 114 VAL CA . 50301 1 301 . 1 . 1 114 114 VAL CB C 13 30.487 0.01 . 1 . . . . . 114 VAL CB . 50301 1 302 . 1 . 1 114 114 VAL N N 15 123.681 0.02 . 1 . . . . . 114 VAL N . 50301 1 303 . 1 . 1 115 115 TYR H H 1 8.278 0.00 . 1 . . . . . 115 TYR H . 50301 1 304 . 1 . 1 115 115 TYR CA C 13 55.154 0.01 . 1 . . . . . 115 TYR CA . 50301 1 305 . 1 . 1 115 115 TYR CB C 13 36.179 0.02 . 1 . . . . . 115 TYR CB . 50301 1 306 . 1 . 1 115 115 TYR N N 15 125.610 0.04 . 1 . . . . . 115 TYR N . 50301 1 307 . 1 . 1 116 116 LYS H H 1 8.097 0.00 . 1 . . . . . 116 LYS H . 50301 1 308 . 1 . 1 116 116 LYS CA C 13 50.736 0.00 . 1 . . . . . 116 LYS CA . 50301 1 309 . 1 . 1 116 116 LYS CB C 13 30.356 0.00 . 1 . . . . . 116 LYS CB . 50301 1 310 . 1 . 1 116 116 LYS N N 15 126.164 0.01 . 1 . . . . . 116 LYS N . 50301 1 311 . 1 . 1 117 117 PRO CA C 13 60.213 0.00 . 1 . . . . . 117 PRO CA . 50301 1 312 . 1 . 1 117 117 PRO CB C 13 29.461 0.01 . 1 . . . . . 117 PRO CB . 50301 1 313 . 1 . 1 118 118 ASN H H 1 8.500 0.00 . 1 . . . . . 118 ASN H . 50301 1 314 . 1 . 1 118 118 ASN CA C 13 50.380 0.01 . 1 . . . . . 118 ASN CA . 50301 1 315 . 1 . 1 118 118 ASN CB C 13 36.134 0.02 . 1 . . . . . 118 ASN CB . 50301 1 316 . 1 . 1 118 118 ASN N N 15 118.922 0.02 . 1 . . . . . 118 ASN N . 50301 1 317 . 1 . 1 119 119 ASN H H 1 8.386 0.00 . 1 . . . . . 119 ASN H . 50301 1 318 . 1 . 1 119 119 ASN CA C 13 50.374 0.01 . 1 . . . . . 119 ASN CA . 50301 1 319 . 1 . 1 119 119 ASN CB C 13 36.126 0.01 . 1 . . . . . 119 ASN CB . 50301 1 320 . 1 . 1 119 119 ASN N N 15 119.679 0.02 . 1 . . . . . 119 ASN N . 50301 1 321 . 1 . 1 120 120 THR H H 1 8.115 0.00 . 1 . . . . . 120 THR H . 50301 1 322 . 1 . 1 120 120 THR CA C 13 59.523 0.00 . 1 . . . . . 120 THR CA . 50301 1 323 . 1 . 1 120 120 THR CB C 13 66.886 0.03 . 1 . . . . . 120 THR CB . 50301 1 324 . 1 . 1 120 120 THR N N 15 113.944 0.01 . 1 . . . . . 120 THR N . 50301 1 325 . 1 . 1 121 121 HIS H H 1 8.495 0.00 . 1 . . . . . 121 HIS H . 50301 1 326 . 1 . 1 121 121 HIS CA C 13 52.794 0.04 . 1 . . . . . 121 HIS CA . 50301 1 327 . 1 . 1 121 121 HIS CB C 13 26.179 0.04 . 1 . . . . . 121 HIS CB . 50301 1 328 . 1 . 1 121 121 HIS N N 15 120.187 0.02 . 1 . . . . . 121 HIS N . 50301 1 329 . 1 . 1 122 122 GLU H H 1 8.316 0.00 . 1 . . . . . 122 GLU H . 50301 1 330 . 1 . 1 122 122 GLU CA C 13 53.806 0.00 . 1 . . . . . 122 GLU CA . 50301 1 331 . 1 . 1 122 122 GLU CB C 13 27.523 0.00 . 1 . . . . . 122 GLU CB . 50301 1 332 . 1 . 1 122 122 GLU N N 15 121.838 0.13 . 1 . . . . . 122 GLU N . 50301 1 333 . 1 . 1 125 125 LEU CA C 13 52.439 0.00 . 1 . . . . . 125 LEU CA . 50301 1 334 . 1 . 1 125 125 LEU CB C 13 39.814 0.00 . 1 . . . . . 125 LEU CB . 50301 1 335 . 1 . 1 126 126 ARG H H 1 8.471 0.00 . 1 . . . . . 126 ARG H . 50301 1 336 . 1 . 1 126 126 ARG CA C 13 53.329 0.00 . 1 . . . . . 126 ARG CA . 50301 1 337 . 1 . 1 126 126 ARG CB C 13 28.180 0.00 . 1 . . . . . 126 ARG CB . 50301 1 338 . 1 . 1 126 126 ARG N N 15 122.802 0.00 . 1 . . . . . 126 ARG N . 50301 1 339 . 1 . 1 127 127 LYS H H 1 8.455 0.00 . 1 . . . . . 127 LYS H . 50301 1 340 . 1 . 1 127 127 LYS CA C 13 53.918 0.00 . 1 . . . . . 127 LYS CA . 50301 1 341 . 1 . 1 127 127 LYS CB C 13 30.471 0.01 . 1 . . . . . 127 LYS CB . 50301 1 342 . 1 . 1 127 127 LYS N N 15 123.720 0.02 . 1 . . . . . 127 LYS N . 50301 1 343 . 1 . 1 128 128 SER H H 1 8.405 0.00 . 1 . . . . . 128 SER H . 50301 1 344 . 1 . 1 128 128 SER CA C 13 55.547 0.02 . 1 . . . . . 128 SER CA . 50301 1 345 . 1 . 1 128 128 SER CB C 13 61.034 0.03 . 1 . . . . . 128 SER CB . 50301 1 346 . 1 . 1 128 128 SER N N 15 117.414 0.02 . 1 . . . . . 128 SER N . 50301 1 347 . 1 . 1 129 129 GLU H H 1 8.471 0.00 . 1 . . . . . 129 GLU H . 50301 1 348 . 1 . 1 129 129 GLU CA C 13 53.682 0.00 . 1 . . . . . 129 GLU CA . 50301 1 349 . 1 . 1 129 129 GLU CB C 13 27.732 0.00 . 1 . . . . . 129 GLU CB . 50301 1 350 . 1 . 1 129 129 GLU N N 15 123.130 0.08 . 1 . . . . . 129 GLU N . 50301 1 351 . 1 . 1 130 130 ALA CA C 13 50.124 0.00 . 1 . . . . . 130 ALA CA . 50301 1 352 . 1 . 1 130 130 ALA CB C 13 16.493 0.08 . 1 . . . . . 130 ALA CB . 50301 1 353 . 1 . 1 131 131 GLN H H 1 8.225 0.00 . 1 . . . . . 131 GLN H . 50301 1 354 . 1 . 1 131 131 GLN CA C 13 53.205 0.04 . 1 . . . . . 131 GLN CA . 50301 1 355 . 1 . 1 131 131 GLN CB C 13 26.771 0.02 . 1 . . . . . 131 GLN CB . 50301 1 356 . 1 . 1 131 131 GLN N N 15 119.321 0.02 . 1 . . . . . 131 GLN N . 50301 1 357 . 1 . 1 132 132 ALA H H 1 8.242 0.00 . 1 . . . . . 132 ALA H . 50301 1 358 . 1 . 1 132 132 ALA CA C 13 49.921 0.00 . 1 . . . . . 132 ALA CA . 50301 1 359 . 1 . 1 132 132 ALA CB C 13 16.510 0.00 . 1 . . . . . 132 ALA CB . 50301 1 360 . 1 . 1 132 132 ALA N N 15 125.098 0.06 . 1 . . . . . 132 ALA N . 50301 1 361 . 1 . 1 135 135 GLU CA C 13 53.665 0.00 . 1 . . . . . 135 GLU CA . 50301 1 362 . 1 . 1 135 135 GLU CB C 13 27.655 0.00 . 1 . . . . . 135 GLU CB . 50301 1 363 . 1 . 1 136 136 LYS H H 1 8.321 0.00 . 1 . . . . . 136 LYS H . 50301 1 364 . 1 . 1 136 136 LYS CA C 13 53.498 0.06 . 1 . . . . . 136 LYS CA . 50301 1 365 . 1 . 1 136 136 LYS CB C 13 30.375 0.07 . 1 . . . . . 136 LYS CB . 50301 1 366 . 1 . 1 136 136 LYS N N 15 122.589 0.09 . 1 . . . . . 136 LYS N . 50301 1 367 . 1 . 1 137 137 LEU H H 1 8.229 0.00 . 1 . . . . . 137 LEU H . 50301 1 368 . 1 . 1 137 137 LEU CA C 13 52.313 0.03 . 1 . . . . . 137 LEU CA . 50301 1 369 . 1 . 1 137 137 LEU CB C 13 39.952 0.01 . 1 . . . . . 137 LEU CB . 50301 1 370 . 1 . 1 137 137 LEU N N 15 123.503 0.16 . 1 . . . . . 137 LEU N . 50301 1 371 . 1 . 1 138 138 ASN H H 1 8.468 0.00 . 1 . . . . . 138 ASN H . 50301 1 372 . 1 . 1 138 138 ASN CA C 13 50.348 0.05 . 1 . . . . . 138 ASN CA . 50301 1 373 . 1 . 1 138 138 ASN CB C 13 36.051 0.03 . 1 . . . . . 138 ASN CB . 50301 1 374 . 1 . 1 138 138 ASN N N 15 120.048 0.02 . 1 . . . . . 138 ASN N . 50301 1 375 . 1 . 1 139 139 ILE H H 1 7.873 0.00 . 1 . . . . . 139 ILE H . 50301 1 376 . 1 . 1 139 139 ILE CA C 13 58.616 0.01 . 1 . . . . . 139 ILE CA . 50301 1 377 . 1 . 1 139 139 ILE CB C 13 36.066 0.06 . 1 . . . . . 139 ILE CB . 50301 1 378 . 1 . 1 139 139 ILE N N 15 120.039 0.02 . 1 . . . . . 139 ILE N . 50301 1 379 . 1 . 1 140 140 TRP H H 1 8.138 0.00 . 1 . . . . . 140 TRP H . 50301 1 380 . 1 . 1 140 140 TRP CA C 13 54.595 0.00 . 1 . . . . . 140 TRP CA . 50301 1 381 . 1 . 1 140 140 TRP CB C 13 26.954 0.00 . 1 . . . . . 140 TRP CB . 50301 1 382 . 1 . 1 140 140 TRP N N 15 124.367 0.03 . 1 . . . . . 140 TRP N . 50301 1 383 . 1 . 1 141 141 SER H H 1 7.894 0.00 . 1 . . . . . 141 SER H . 50301 1 384 . 1 . 1 141 141 SER CA C 13 55.279 0.06 . 1 . . . . . 141 SER CA . 50301 1 385 . 1 . 1 141 141 SER CB C 13 61.399 0.03 . 1 . . . . . 141 SER CB . 50301 1 386 . 1 . 1 141 141 SER N N 15 117.448 0.01 . 1 . . . . . 141 SER N . 50301 1 387 . 1 . 1 142 142 GLU H H 1 8.286 0.00 . 1 . . . . . 142 GLU H . 50301 1 388 . 1 . 1 142 142 GLU CA C 13 53.860 0.00 . 1 . . . . . 142 GLU CA . 50301 1 389 . 1 . 1 142 142 GLU CB C 13 27.356 0.06 . 1 . . . . . 142 GLU CB . 50301 1 390 . 1 . 1 142 142 GLU N N 15 122.571 0.03 . 1 . . . . . 142 GLU N . 50301 1 391 . 1 . 1 143 143 ASP H H 1 8.258 0.00 . 1 . . . . . 143 ASP H . 50301 1 392 . 1 . 1 143 143 ASP CA C 13 51.540 0.03 . 1 . . . . . 143 ASP CA . 50301 1 393 . 1 . 1 143 143 ASP CB C 13 38.283 0.00 . 1 . . . . . 143 ASP CB . 50301 1 394 . 1 . 1 143 143 ASP N N 15 120.491 0.02 . 1 . . . . . 143 ASP N . 50301 1 395 . 1 . 1 144 144 ASN H H 1 8.246 0.00 . 1 . . . . . 144 ASN H . 50301 1 396 . 1 . 1 144 144 ASN CA C 13 50.478 0.05 . 1 . . . . . 144 ASN CA . 50301 1 397 . 1 . 1 144 144 ASN CB C 13 36.217 0.06 . 1 . . . . . 144 ASN CB . 50301 1 398 . 1 . 1 144 144 ASN N N 15 119.279 0.02 . 1 . . . . . 144 ASN N . 50301 1 399 . 1 . 1 145 145 ALA H H 1 8.214 0.00 . 1 . . . . . 145 ALA H . 50301 1 400 . 1 . 1 145 145 ALA CA C 13 50.163 0.06 . 1 . . . . . 145 ALA CA . 50301 1 401 . 1 . 1 145 145 ALA CB C 13 16.478 0.04 . 1 . . . . . 145 ALA CB . 50301 1 402 . 1 . 1 145 145 ALA N N 15 124.268 0.05 . 1 . . . . . 145 ALA N . 50301 1 403 . 1 . 1 146 146 ASP H H 1 8.264 0.00 . 1 . . . . . 146 ASP H . 50301 1 404 . 1 . 1 146 146 ASP CA C 13 51.482 0.02 . 1 . . . . . 146 ASP CA . 50301 1 405 . 1 . 1 146 146 ASP CB C 13 38.311 0.00 . 1 . . . . . 146 ASP CB . 50301 1 406 . 1 . 1 146 146 ASP N N 15 119.115 0.01 . 1 . . . . . 146 ASP N . 50301 1 407 . 1 . 1 147 147 SER H H 1 8.193 0.00 . 1 . . . . . 147 SER H . 50301 1 408 . 1 . 1 147 147 SER CA C 13 56.005 0.00 . 1 . . . . . 147 SER CA . 50301 1 409 . 1 . 1 147 147 SER CB C 13 61.151 0.00 . 1 . . . . . 147 SER CB . 50301 1 410 . 1 . 1 147 147 SER N N 15 116.249 0.01 . 1 . . . . . 147 SER N . 50301 1 411 . 1 . 1 148 148 GLY H H 1 8.430 0.00 . 1 . . . . . 148 GLY H . 50301 1 412 . 1 . 1 148 148 GLY CA C 13 42.773 0.00 . 1 . . . . . 148 GLY CA . 50301 1 413 . 1 . 1 148 148 GLY N N 15 111.143 0.02 . 1 . . . . . 148 GLY N . 50301 1 414 . 1 . 1 149 149 GLN H H 1 7.835 0.00 . 1 . . . . . 149 GLN H . 50301 1 415 . 1 . 1 149 149 GLN CA C 13 54.523 0.00 . 1 . . . . . 149 GLN CA . 50301 1 416 . 1 . 1 149 149 GLN CB C 13 27.581 0.00 . 1 . . . . . 149 GLN CB . 50301 1 417 . 1 . 1 149 149 GLN N N 15 124.543 0.00 . 1 . . . . . 149 GLN N . 50301 1 stop_ save_