data_26531 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26531 _Entry.Title ; Human Eosinophil-Derived Neurotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-08 _Entry.Accession_date 2015-03-08 _Entry.Last_release_date 2015-03-09 _Entry.Original_release_date 2015-03-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'RNase 2' _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 Donald Gagne . . . . 26531 2 Laurie-Anne Charest . . . . 26531 3 Nicolas Doucet . . . . 26531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 26531 '15N chemical shifts' 113 26531 '1H chemical shifts' 113 26531 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2018-06-22 2015-03-08 update BMRB 'update entry citation' 26531 2 . . 2018-05-29 2015-03-08 update author 'update assignments, etc.' 26531 1 . . 2015-04-10 2015-03-08 original author 'original release' 26531 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26531 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28271277 _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N backbone resonance assignment of the human eosinophil-derived neurotoxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR Assignments' _Citation.Journal_volume 11 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 143 _Citation.Page_last 149 _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 Donald Gagne D. . . . 26531 1 2 Chitra Narayanan C. . . . 26531 1 3 Khushboo Bafna K. . . . 26531 1 4 Laurie-Anne Charest L. A. . . 26531 1 5 Pratul Agarwal P. K. . . 26531 1 6 Nicolas Doucet N. . . . 26531 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Assignment 26531 1 Backbone 26531 1 Ribonuclease 26531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26531 _Assembly.ID 1 _Assembly.Name EDN _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 EDN 1 $EDN A . yes native no no . . . 26531 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1GQV . . X-ray 0.98 Identical . 26531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EDN _Entity.Sf_category entity _Entity.Sf_framecode EDN _Entity.Entry_ID 26531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EDN _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 ; KPPQFTWAQWFETQHINMTS QQCTNAMQVINNYQRRCKNQ NTFLLTTFANVVNVCGNPNM TCPSNKTRKNCHHSGSQVPL IHCNLTTPSPQNISNCRYAQ TPANMFYIVACDNRDQRRDP PQYPVVPVHLDRII ; _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 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P10153 . EDN . . . . . . . . . . . . . . 26531 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Anti-viral 26531 1 'Ribonucleolytic catalysis' 26531 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 . LYS . 26531 1 2 . PRO . 26531 1 3 . PRO . 26531 1 4 . GLN . 26531 1 5 . PHE . 26531 1 6 . THR . 26531 1 7 . TRP . 26531 1 8 . ALA . 26531 1 9 . GLN . 26531 1 10 . TRP . 26531 1 11 . PHE . 26531 1 12 . GLU . 26531 1 13 . THR . 26531 1 14 . GLN . 26531 1 15 . HIS . 26531 1 16 . ILE . 26531 1 17 . ASN . 26531 1 18 . MET . 26531 1 19 . THR . 26531 1 20 . SER . 26531 1 21 . GLN . 26531 1 22 . GLN . 26531 1 23 . CYS . 26531 1 24 . THR . 26531 1 25 . ASN . 26531 1 26 . ALA . 26531 1 27 . MET . 26531 1 28 . GLN . 26531 1 29 . VAL . 26531 1 30 . ILE . 26531 1 31 . ASN . 26531 1 32 . ASN . 26531 1 33 . TYR . 26531 1 34 . GLN . 26531 1 35 . ARG . 26531 1 36 . ARG . 26531 1 37 . CYS . 26531 1 38 . LYS . 26531 1 39 . ASN . 26531 1 40 . GLN . 26531 1 41 . ASN . 26531 1 42 . THR . 26531 1 43 . PHE . 26531 1 44 . LEU . 26531 1 45 . LEU . 26531 1 46 . THR . 26531 1 47 . THR . 26531 1 48 . PHE . 26531 1 49 . ALA . 26531 1 50 . ASN . 26531 1 51 . VAL . 26531 1 52 . VAL . 26531 1 53 . ASN . 26531 1 54 . VAL . 26531 1 55 . CYS . 26531 1 56 . GLY . 26531 1 57 . ASN . 26531 1 58 . PRO . 26531 1 59 . ASN . 26531 1 60 . MET . 26531 1 61 . THR . 26531 1 62 . CYS . 26531 1 63 . PRO . 26531 1 64 . SER . 26531 1 65 . ASN . 26531 1 66 . LYS . 26531 1 67 . THR . 26531 1 68 . ARG . 26531 1 69 . LYS . 26531 1 70 . ASN . 26531 1 71 . CYS . 26531 1 72 . HIS . 26531 1 73 . HIS . 26531 1 74 . SER . 26531 1 75 . GLY . 26531 1 76 . SER . 26531 1 77 . GLN . 26531 1 78 . VAL . 26531 1 79 . PRO . 26531 1 80 . LEU . 26531 1 81 . ILE . 26531 1 82 . HIS . 26531 1 83 . CYS . 26531 1 84 . ASN . 26531 1 85 . LEU . 26531 1 86 . THR . 26531 1 87 . THR . 26531 1 88 . PRO . 26531 1 89 . SER . 26531 1 90 . PRO . 26531 1 91 . GLN . 26531 1 92 . ASN . 26531 1 93 . ILE . 26531 1 94 . SER . 26531 1 95 . ASN . 26531 1 96 . CYS . 26531 1 97 . ARG . 26531 1 98 . TYR . 26531 1 99 . ALA . 26531 1 100 . GLN . 26531 1 101 . THR . 26531 1 102 . PRO . 26531 1 103 . ALA . 26531 1 104 . ASN . 26531 1 105 . MET . 26531 1 106 . PHE . 26531 1 107 . TYR . 26531 1 108 . ILE . 26531 1 109 . VAL . 26531 1 110 . ALA . 26531 1 111 . CYS . 26531 1 112 . ASP . 26531 1 113 . ASN . 26531 1 114 . ARG . 26531 1 115 . ASP . 26531 1 116 . GLN . 26531 1 117 . ARG . 26531 1 118 . ARG . 26531 1 119 . ASP . 26531 1 120 . PRO . 26531 1 121 . PRO . 26531 1 122 . GLN . 26531 1 123 . TYR . 26531 1 124 . PRO . 26531 1 125 . VAL . 26531 1 126 . VAL . 26531 1 127 . PRO . 26531 1 128 . VAL . 26531 1 129 . HIS . 26531 1 130 . LEU . 26531 1 131 . ASP . 26531 1 132 . ARG . 26531 1 133 . ILE . 26531 1 134 . ILE . 26531 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 . LYS 1 1 26531 1 . PRO 2 2 26531 1 . PRO 3 3 26531 1 . GLN 4 4 26531 1 . PHE 5 5 26531 1 . THR 6 6 26531 1 . TRP 7 7 26531 1 . ALA 8 8 26531 1 . GLN 9 9 26531 1 . TRP 10 10 26531 1 . PHE 11 11 26531 1 . GLU 12 12 26531 1 . THR 13 13 26531 1 . GLN 14 14 26531 1 . HIS 15 15 26531 1 . ILE 16 16 26531 1 . ASN 17 17 26531 1 . MET 18 18 26531 1 . THR 19 19 26531 1 . SER 20 20 26531 1 . GLN 21 21 26531 1 . GLN 22 22 26531 1 . CYS 23 23 26531 1 . THR 24 24 26531 1 . ASN 25 25 26531 1 . ALA 26 26 26531 1 . MET 27 27 26531 1 . GLN 28 28 26531 1 . VAL 29 29 26531 1 . ILE 30 30 26531 1 . ASN 31 31 26531 1 . ASN 32 32 26531 1 . TYR 33 33 26531 1 . GLN 34 34 26531 1 . ARG 35 35 26531 1 . ARG 36 36 26531 1 . CYS 37 37 26531 1 . LYS 38 38 26531 1 . ASN 39 39 26531 1 . GLN 40 40 26531 1 . ASN 41 41 26531 1 . THR 42 42 26531 1 . PHE 43 43 26531 1 . LEU 44 44 26531 1 . LEU 45 45 26531 1 . THR 46 46 26531 1 . THR 47 47 26531 1 . PHE 48 48 26531 1 . ALA 49 49 26531 1 . ASN 50 50 26531 1 . VAL 51 51 26531 1 . VAL 52 52 26531 1 . ASN 53 53 26531 1 . VAL 54 54 26531 1 . CYS 55 55 26531 1 . GLY 56 56 26531 1 . ASN 57 57 26531 1 . PRO 58 58 26531 1 . ASN 59 59 26531 1 . MET 60 60 26531 1 . THR 61 61 26531 1 . CYS 62 62 26531 1 . PRO 63 63 26531 1 . SER 64 64 26531 1 . ASN 65 65 26531 1 . LYS 66 66 26531 1 . THR 67 67 26531 1 . ARG 68 68 26531 1 . LYS 69 69 26531 1 . ASN 70 70 26531 1 . CYS 71 71 26531 1 . HIS 72 72 26531 1 . HIS 73 73 26531 1 . SER 74 74 26531 1 . GLY 75 75 26531 1 . SER 76 76 26531 1 . GLN 77 77 26531 1 . VAL 78 78 26531 1 . PRO 79 79 26531 1 . LEU 80 80 26531 1 . ILE 81 81 26531 1 . HIS 82 82 26531 1 . CYS 83 83 26531 1 . ASN 84 84 26531 1 . LEU 85 85 26531 1 . THR 86 86 26531 1 . THR 87 87 26531 1 . PRO 88 88 26531 1 . SER 89 89 26531 1 . PRO 90 90 26531 1 . GLN 91 91 26531 1 . ASN 92 92 26531 1 . ILE 93 93 26531 1 . SER 94 94 26531 1 . ASN 95 95 26531 1 . CYS 96 96 26531 1 . ARG 97 97 26531 1 . TYR 98 98 26531 1 . ALA 99 99 26531 1 . GLN 100 100 26531 1 . THR 101 101 26531 1 . PRO 102 102 26531 1 . ALA 103 103 26531 1 . ASN 104 104 26531 1 . MET 105 105 26531 1 . PHE 106 106 26531 1 . TYR 107 107 26531 1 . ILE 108 108 26531 1 . VAL 109 109 26531 1 . ALA 110 110 26531 1 . CYS 111 111 26531 1 . ASP 112 112 26531 1 . ASN 113 113 26531 1 . ARG 114 114 26531 1 . ASP 115 115 26531 1 . GLN 116 116 26531 1 . ARG 117 117 26531 1 . ARG 118 118 26531 1 . ASP 119 119 26531 1 . PRO 120 120 26531 1 . PRO 121 121 26531 1 . GLN 122 122 26531 1 . TYR 123 123 26531 1 . PRO 124 124 26531 1 . VAL 125 125 26531 1 . VAL 126 126 26531 1 . PRO 127 127 26531 1 . VAL 128 128 26531 1 . HIS 129 129 26531 1 . LEU 130 130 26531 1 . ASP 131 131 26531 1 . ARG 132 132 26531 1 . ILE 133 133 26531 1 . ILE 134 134 26531 1 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 26531 _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 $EDN . 562 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26531 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 26531 _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 $EDN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 26531 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26531 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '15mM NaAc pH 5.0' _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 EDN '[U-13C; U-15N]' . . 1 $EDN . . . . . mM . . . . 26531 1 2 'ammonium acetate' '[U-100% 15N]' . . . . . . 7.5 . . mM . . . . 26531 1 3 Glucose '[U-100% 13C]' . . . . . . 10 . . '% w/v' . . . . 26531 1 4 'sodium acetate' 'natural abundance' . . . . . . 15 . . mM . . . . 26531 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 26531 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 15 . mM 26531 1 pH 5.0 . pH 26531 1 pressure 1 . atm 26531 1 temperature 273 . K 26531 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26531 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26531 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26531 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26531 _Software.ID 2 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version . _Software.DOI . _Software.Details 'version 2.4' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26531 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26531 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 26531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26531 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26531 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 26531 1 2 spectrometer_2 Varian INOVA . 800 . . . 26531 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 26531 _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 HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26531 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26531 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26531 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26531 1 5 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26531 1 6 '2D HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26531 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 26531 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 glucose 'methyl carbon' . . . . ppm 0 na direct 0.251449530 . . . . . 26531 1 H 1 na protons . . . . ppm 0 na direct 1 . . . . . 26531 1 N 15 '[15N] ammonium nitrate' nitrogen . . . . ppm 0 na direct 0.101329118 . . . . . 26531 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 26531 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 26531 1 2 '3D CBCA(CO)NH' . . . 26531 1 3 '3D HNCO' . . . 26531 1 4 '2D 1H-1H NOESY' . . . 26531 1 5 '3D CC(CO)NH' . . . 26531 1 6 '2D HSQC' . . . 26531 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 $NMRView . . 26531 1 2 $CcpNmr_Analysis . . 26531 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PRO CA C 13 64.524 0.032 . 1 . . . . . 3 PRO CA . 26531 1 2 . 1 1 3 3 PRO CB C 13 31.794 0.071 . 1 . . . . . 3 PRO CB . 26531 1 3 . 1 1 4 4 GLN H H 1 9.060 0.001 . 1 . . . . . 4 GLN H . 26531 1 4 . 1 1 4 4 GLN CA C 13 56.913 0.028 . 1 . . . . . 4 GLN CA . 26531 1 5 . 1 1 4 4 GLN CB C 13 27.063 0.065 . 1 . . . . . 4 GLN CB . 26531 1 6 . 1 1 4 4 GLN N N 15 116.135 0.036 . 1 . . . . . 4 GLN N . 26531 1 7 . 1 1 5 5 PHE H H 1 7.220 0.002 . 1 . . . . . 5 PHE H . 26531 1 8 . 1 1 5 5 PHE CA C 13 55.163 0.025 . 1 . . . . . 5 PHE CA . 26531 1 9 . 1 1 5 5 PHE CB C 13 42.120 0.057 . 1 . . . . . 5 PHE CB . 26531 1 10 . 1 1 5 5 PHE N N 15 119.873 0.052 . 1 . . . . . 5 PHE N . 26531 1 11 . 1 1 6 6 THR H H 1 8.721 0.004 . 1 . . . . . 6 THR H . 26531 1 12 . 1 1 6 6 THR CA C 13 60.586 0.030 . 1 . . . . . 6 THR CA . 26531 1 13 . 1 1 6 6 THR CB C 13 69.432 0.019 . 1 . . . . . 6 THR CB . 26531 1 14 . 1 1 6 6 THR N N 15 112.806 0.036 . 1 . . . . . 6 THR N . 26531 1 15 . 1 1 7 7 TRP H H 1 8.619 0.002 . 1 . . . . . 7 TRP H . 26531 1 16 . 1 1 7 7 TRP CA C 13 62.357 0.010 . 1 . . . . . 7 TRP CA . 26531 1 17 . 1 1 7 7 TRP CB C 13 29.337 0.120 . 1 . . . . . 7 TRP CB . 26531 1 18 . 1 1 7 7 TRP N N 15 121.915 0.041 . 1 . . . . . 7 TRP N . 26531 1 19 . 1 1 8 8 ALA H H 1 10.053 0.003 . 1 . . . . . 8 ALA H . 26531 1 20 . 1 1 8 8 ALA CA C 13 55.298 0.118 . 1 . . . . . 8 ALA CA . 26531 1 21 . 1 1 8 8 ALA CB C 13 19.022 0.051 . 1 . . . . . 8 ALA CB . 26531 1 22 . 1 1 8 8 ALA N N 15 125.379 0.056 . 1 . . . . . 8 ALA N . 26531 1 23 . 1 1 9 9 GLN H H 1 8.222 0.002 . 1 . . . . . 9 GLN H . 26531 1 24 . 1 1 9 9 GLN CA C 13 58.283 0.019 . 1 . . . . . 9 GLN CA . 26531 1 25 . 1 1 9 9 GLN CB C 13 28.744 0.070 . 1 . . . . . 9 GLN CB . 26531 1 26 . 1 1 9 9 GLN N N 15 118.269 0.093 . 1 . . . . . 9 GLN N . 26531 1 27 . 1 1 10 10 TRP H H 1 9.079 0.001 . 1 . . . . . 10 TRP H . 26531 1 28 . 1 1 10 10 TRP CA C 13 57.911 0.052 . 1 . . . . . 10 TRP CA . 26531 1 29 . 1 1 10 10 TRP CB C 13 31.643 0.124 . 1 . . . . . 10 TRP CB . 26531 1 30 . 1 1 10 10 TRP N N 15 123.797 0.014 . 1 . . . . . 10 TRP N . 26531 1 31 . 1 1 11 11 PHE H H 1 9.138 0.002 . 1 . . . . . 11 PHE H . 26531 1 32 . 1 1 11 11 PHE CA C 13 62.242 0.012 . 1 . . . . . 11 PHE CA . 26531 1 33 . 1 1 11 11 PHE CB C 13 39.123 0.084 . 1 . . . . . 11 PHE CB . 26531 1 34 . 1 1 11 11 PHE N N 15 123.789 0.027 . 1 . . . . . 11 PHE N . 26531 1 35 . 1 1 12 12 GLU H H 1 8.644 0.002 . 1 . . . . . 12 GLU H . 26531 1 36 . 1 1 12 12 GLU CA C 13 59.890 0.015 . 1 . . . . . 12 GLU CA . 26531 1 37 . 1 1 12 12 GLU CB C 13 29.751 0.042 . 1 . . . . . 12 GLU CB . 26531 1 38 . 1 1 12 12 GLU N N 15 121.317 0.118 . 1 . . . . . 12 GLU N . 26531 1 39 . 1 1 13 13 THR H H 1 8.302 0.004 . 1 . . . . . 13 THR H . 26531 1 40 . 1 1 13 13 THR CA C 13 67.061 0.053 . 1 . . . . . 13 THR CA . 26531 1 41 . 1 1 13 13 THR CB C 13 68.930 0.035 . 1 . . . . . 13 THR CB . 26531 1 42 . 1 1 13 13 THR N N 15 118.190 0.021 . 1 . . . . . 13 THR N . 26531 1 43 . 1 1 14 14 GLN H H 1 7.499 0.002 . 1 . . . . . 14 GLN H . 26531 1 44 . 1 1 14 14 GLN CA C 13 58.103 0.032 . 1 . . . . . 14 GLN CA . 26531 1 45 . 1 1 14 14 GLN CB C 13 30.689 0.032 . 1 . . . . . 14 GLN CB . 26531 1 46 . 1 1 14 14 GLN N N 15 113.257 0.057 . 1 . . . . . 14 GLN N . 26531 1 47 . 1 1 15 15 HIS H H 1 7.642 0.004 . 1 . . . . . 15 HIS H . 26531 1 48 . 1 1 15 15 HIS CA C 13 54.675 0.029 . 1 . . . . . 15 HIS CA . 26531 1 49 . 1 1 15 15 HIS CB C 13 30.299 0.111 . 1 . . . . . 15 HIS CB . 26531 1 50 . 1 1 15 15 HIS N N 15 105.920 0.031 . 1 . . . . . 15 HIS N . 26531 1 51 . 1 1 16 16 ILE H H 1 7.779 0.001 . 1 . . . . . 16 ILE H . 26531 1 52 . 1 1 16 16 ILE CA C 13 59.511 0.019 . 1 . . . . . 16 ILE CA . 26531 1 53 . 1 1 16 16 ILE CB C 13 38.754 0.070 . 1 . . . . . 16 ILE CB . 26531 1 54 . 1 1 16 16 ILE N N 15 117.773 0.012 . 1 . . . . . 16 ILE N . 26531 1 55 . 1 1 17 17 ASN H H 1 8.160 0.001 . 1 . . . . . 17 ASN H . 26531 1 56 . 1 1 17 17 ASN CA C 13 52.374 0.102 . 1 . . . . . 17 ASN CA . 26531 1 57 . 1 1 17 17 ASN CB C 13 36.953 0.034 . 1 . . . . . 17 ASN CB . 26531 1 58 . 1 1 17 17 ASN N N 15 120.112 0.032 . 1 . . . . . 17 ASN N . 26531 1 59 . 1 1 18 18 MET H H 1 7.977 0.001 . 1 . . . . . 18 MET H . 26531 1 60 . 1 1 18 18 MET CA C 13 56.268 . . 1 . . . . . 18 MET CA . 26531 1 61 . 1 1 18 18 MET CB C 13 32.105 . . 1 . . . . . 18 MET CB . 26531 1 62 . 1 1 18 18 MET N N 15 125.547 0.025 . 1 . . . . . 18 MET N . 26531 1 63 . 1 1 19 19 THR CA C 13 64.201 0.050 . 1 . . . . . 19 THR CA . 26531 1 64 . 1 1 19 19 THR CB C 13 69.491 0.065 . 1 . . . . . 19 THR CB . 26531 1 65 . 1 1 19 19 THR CG2 C 13 21.906 . . 1 . . . . . 19 THR CG2 . 26531 1 66 . 1 1 20 20 SER H H 1 6.997 0.003 . 1 . . . . . 20 SER H . 26531 1 67 . 1 1 20 20 SER CA C 13 56.467 0.023 . 1 . . . . . 20 SER CA . 26531 1 68 . 1 1 20 20 SER CB C 13 64.472 0.027 . 1 . . . . . 20 SER CB . 26531 1 69 . 1 1 20 20 SER N N 15 113.222 0.073 . 1 . . . . . 20 SER N . 26531 1 70 . 1 1 21 21 GLN H H 1 8.342 0.001 . 1 . . . . . 21 GLN H . 26531 1 71 . 1 1 21 21 GLN CA C 13 57.184 0.051 . 1 . . . . . 21 GLN CA . 26531 1 72 . 1 1 21 21 GLN CB C 13 28.796 0.105 . 1 . . . . . 21 GLN CB . 26531 1 73 . 1 1 21 21 GLN N N 15 120.067 0.013 . 1 . . . . . 21 GLN N . 26531 1 74 . 1 1 22 22 GLN H H 1 7.947 0.003 . 1 . . . . . 22 GLN H . 26531 1 75 . 1 1 22 22 GLN CA C 13 53.960 0.047 . 1 . . . . . 22 GLN CA . 26531 1 76 . 1 1 22 22 GLN CB C 13 30.083 0.070 . 1 . . . . . 22 GLN CB . 26531 1 77 . 1 1 22 22 GLN N N 15 116.154 0.035 . 1 . . . . . 22 GLN N . 26531 1 78 . 1 1 23 23 CYS H H 1 9.550 0.004 . 1 . . . . . 23 CYS H . 26531 1 79 . 1 1 23 23 CYS CA C 13 62.339 0.073 . 1 . . . . . 23 CYS CA . 26531 1 80 . 1 1 23 23 CYS CB C 13 41.273 0.095 . 1 . . . . . 23 CYS CB . 26531 1 81 . 1 1 23 23 CYS N N 15 123.761 0.041 . 1 . . . . . 23 CYS N . 26531 1 82 . 1 1 24 24 THR H H 1 9.478 0.003 . 1 . . . . . 24 THR H . 26531 1 83 . 1 1 24 24 THR CA C 13 67.972 0.028 . 1 . . . . . 24 THR CA . 26531 1 84 . 1 1 24 24 THR CB C 13 68.703 0.085 . 1 . . . . . 24 THR CB . 26531 1 85 . 1 1 24 24 THR CG2 C 13 23.165 . . 1 . . . . . 24 THR CG2 . 26531 1 86 . 1 1 24 24 THR N N 15 117.024 0.052 . 1 . . . . . 24 THR N . 26531 1 87 . 1 1 25 25 ASN H H 1 7.041 0.002 . 1 . . . . . 25 ASN H . 26531 1 88 . 1 1 25 25 ASN CA C 13 55.935 0.040 . 1 . . . . . 25 ASN CA . 26531 1 89 . 1 1 25 25 ASN CB C 13 38.350 0.091 . 1 . . . . . 25 ASN CB . 26531 1 90 . 1 1 25 25 ASN N N 15 117.115 0.026 . 1 . . . . . 25 ASN N . 26531 1 91 . 1 1 26 26 ALA H H 1 8.476 0.003 . 1 . . . . . 26 ALA H . 26531 1 92 . 1 1 26 26 ALA CA C 13 54.582 0.031 . 1 . . . . . 26 ALA CA . 26531 1 93 . 1 1 26 26 ALA CB C 13 19.899 0.111 . 1 . . . . . 26 ALA CB . 26531 1 94 . 1 1 26 26 ALA N N 15 122.739 0.062 . 1 . . . . . 26 ALA N . 26531 1 95 . 1 1 27 27 MET H H 1 8.393 0.004 . 1 . . . . . 27 MET H . 26531 1 96 . 1 1 27 27 MET CA C 13 53.982 0.088 . 1 . . . . . 27 MET CA . 26531 1 97 . 1 1 27 27 MET CB C 13 29.811 0.066 . 1 . . . . . 27 MET CB . 26531 1 98 . 1 1 27 27 MET N N 15 111.838 0.048 . 1 . . . . . 27 MET N . 26531 1 99 . 1 1 28 28 GLN H H 1 7.311 0.002 . 1 . . . . . 28 GLN H . 26531 1 100 . 1 1 28 28 GLN CA C 13 59.635 0.011 . 1 . . . . . 28 GLN CA . 26531 1 101 . 1 1 28 28 GLN CB C 13 28.013 0.073 . 1 . . . . . 28 GLN CB . 26531 1 102 . 1 1 28 28 GLN N N 15 118.781 0.029 . 1 . . . . . 28 GLN N . 26531 1 103 . 1 1 29 29 VAL H H 1 7.303 0.011 . 1 . . . . . 29 VAL H . 26531 1 104 . 1 1 29 29 VAL CA C 13 65.363 0.010 . 1 . . . . . 29 VAL CA . 26531 1 105 . 1 1 29 29 VAL CB C 13 32.408 0.075 . 1 . . . . . 29 VAL CB . 26531 1 106 . 1 1 29 29 VAL N N 15 115.789 0.035 . 1 . . . . . 29 VAL N . 26531 1 107 . 1 1 30 30 ILE H H 1 6.398 0.001 . 1 . . . . . 30 ILE H . 26531 1 108 . 1 1 30 30 ILE CA C 13 65.387 0.011 . 1 . . . . . 30 ILE CA . 26531 1 109 . 1 1 30 30 ILE CB C 13 40.181 0.069 . 1 . . . . . 30 ILE CB . 26531 1 110 . 1 1 30 30 ILE N N 15 118.933 0.037 . 1 . . . . . 30 ILE N . 26531 1 111 . 1 1 31 31 ASN H H 1 8.736 0.002 . 1 . . . . . 31 ASN H . 26531 1 112 . 1 1 31 31 ASN CA C 13 54.817 0.059 . 1 . . . . . 31 ASN CA . 26531 1 113 . 1 1 31 31 ASN CB C 13 37.971 0.055 . 1 . . . . . 31 ASN CB . 26531 1 114 . 1 1 31 31 ASN N N 15 118.945 0.045 . 1 . . . . . 31 ASN N . 26531 1 115 . 1 1 32 32 ASN H H 1 8.285 0.002 . 1 . . . . . 32 ASN H . 26531 1 116 . 1 1 32 32 ASN CA C 13 56.137 0.052 . 1 . . . . . 32 ASN CA . 26531 1 117 . 1 1 32 32 ASN CB C 13 38.418 0.027 . 1 . . . . . 32 ASN CB . 26531 1 118 . 1 1 32 32 ASN N N 15 118.309 0.059 . 1 . . . . . 32 ASN N . 26531 1 119 . 1 1 33 33 TYR H H 1 7.534 0.003 . 1 . . . . . 33 TYR H . 26531 1 120 . 1 1 33 33 TYR CA C 13 60.908 0.009 . 1 . . . . . 33 TYR CA . 26531 1 121 . 1 1 33 33 TYR CB C 13 39.148 0.017 . 1 . . . . . 33 TYR CB . 26531 1 122 . 1 1 33 33 TYR N N 15 116.236 0.018 . 1 . . . . . 33 TYR N . 26531 1 123 . 1 1 34 34 GLN H H 1 7.928 0.007 . 1 . . . . . 34 GLN H . 26531 1 124 . 1 1 34 34 GLN CA C 13 55.816 0.067 . 1 . . . . . 34 GLN CA . 26531 1 125 . 1 1 34 34 GLN CB C 13 30.200 0.060 . 1 . . . . . 34 GLN CB . 26531 1 126 . 1 1 34 34 GLN N N 15 114.364 0.070 . 1 . . . . . 34 GLN N . 26531 1 127 . 1 1 35 35 ARG H H 1 8.283 0.003 . 1 . . . . . 35 ARG H . 26531 1 128 . 1 1 35 35 ARG CA C 13 57.308 0.091 . 1 . . . . . 35 ARG CA . 26531 1 129 . 1 1 35 35 ARG CB C 13 27.325 0.052 . 1 . . . . . 35 ARG CB . 26531 1 130 . 1 1 35 35 ARG N N 15 115.458 0.042 . 1 . . . . . 35 ARG N . 26531 1 131 . 1 1 36 36 ARG H H 1 7.803 0.001 . 1 . . . . . 36 ARG H . 26531 1 132 . 1 1 36 36 ARG CA C 13 55.120 0.016 . 1 . . . . . 36 ARG CA . 26531 1 133 . 1 1 36 36 ARG CB C 13 32.824 0.078 . 1 . . . . . 36 ARG CB . 26531 1 134 . 1 1 36 36 ARG N N 15 115.367 0.021 . 1 . . . . . 36 ARG N . 26531 1 135 . 1 1 37 37 CYS H H 1 9.073 0.001 . 1 . . . . . 37 CYS H . 26531 1 136 . 1 1 37 37 CYS CA C 13 54.426 0.062 . 1 . . . . . 37 CYS CA . 26531 1 137 . 1 1 37 37 CYS CB C 13 40.695 0.037 . 1 . . . . . 37 CYS CB . 26531 1 138 . 1 1 37 37 CYS N N 15 118.617 0.011 . 1 . . . . . 37 CYS N . 26531 1 139 . 1 1 38 38 LYS H H 1 8.611 0.002 . 1 . . . . . 38 LYS H . 26531 1 140 . 1 1 38 38 LYS CA C 13 57.242 0.004 . 1 . . . . . 38 LYS CA . 26531 1 141 . 1 1 38 38 LYS CB C 13 33.141 0.060 . 1 . . . . . 38 LYS CB . 26531 1 142 . 1 1 38 38 LYS N N 15 125.620 0.027 . 1 . . . . . 38 LYS N . 26531 1 143 . 1 1 39 39 ASN H H 1 9.356 0.003 . 1 . . . . . 39 ASN H . 26531 1 144 . 1 1 39 39 ASN CA C 13 57.156 0.040 . 1 . . . . . 39 ASN CA . 26531 1 145 . 1 1 39 39 ASN CB C 13 38.606 0.051 . 1 . . . . . 39 ASN CB . 26531 1 146 . 1 1 39 39 ASN N N 15 125.892 0.039 . 1 . . . . . 39 ASN N . 26531 1 147 . 1 1 40 40 GLN H H 1 7.890 0.001 . 1 . . . . . 40 GLN H . 26531 1 148 . 1 1 40 40 GLN CA C 13 54.320 0.028 . 1 . . . . . 40 GLN CA . 26531 1 149 . 1 1 40 40 GLN CB C 13 32.102 0.014 . 1 . . . . . 40 GLN CB . 26531 1 150 . 1 1 40 40 GLN N N 15 113.667 0.037 . 1 . . . . . 40 GLN N . 26531 1 151 . 1 1 41 41 ASN H H 1 8.400 0.005 . 1 . . . . . 41 ASN H . 26531 1 152 . 1 1 41 41 ASN CA C 13 54.349 0.030 . 1 . . . . . 41 ASN CA . 26531 1 153 . 1 1 41 41 ASN CB C 13 44.261 0.062 . 1 . . . . . 41 ASN CB . 26531 1 154 . 1 1 41 41 ASN N N 15 115.511 0.044 . 1 . . . . . 41 ASN N . 26531 1 155 . 1 1 42 42 THR H H 1 8.152 0.005 . 1 . . . . . 42 THR H . 26531 1 156 . 1 1 42 42 THR CA C 13 62.180 0.025 . 1 . . . . . 42 THR CA . 26531 1 157 . 1 1 42 42 THR CB C 13 70.259 0.009 . 1 . . . . . 42 THR CB . 26531 1 158 . 1 1 42 42 THR N N 15 123.210 0.063 . 1 . . . . . 42 THR N . 26531 1 159 . 1 1 43 43 PHE H H 1 9.311 0.001 . 1 . . . . . 43 PHE H . 26531 1 160 . 1 1 43 43 PHE CA C 13 57.373 0.031 . 1 . . . . . 43 PHE CA . 26531 1 161 . 1 1 43 43 PHE CB C 13 41.546 0.058 . 1 . . . . . 43 PHE CB . 26531 1 162 . 1 1 43 43 PHE N N 15 126.810 0.056 . 1 . . . . . 43 PHE N . 26531 1 163 . 1 1 44 44 LEU H H 1 9.185 0.004 . 1 . . . . . 44 LEU H . 26531 1 164 . 1 1 44 44 LEU CA C 13 53.689 0.039 . 1 . . . . . 44 LEU CA . 26531 1 165 . 1 1 44 44 LEU CB C 13 43.169 0.050 . 1 . . . . . 44 LEU CB . 26531 1 166 . 1 1 44 44 LEU N N 15 123.003 0.052 . 1 . . . . . 44 LEU N . 26531 1 167 . 1 1 45 45 LEU H H 1 8.968 0.002 . 1 . . . . . 45 LEU H . 26531 1 168 . 1 1 45 45 LEU CA C 13 53.236 0.163 . 1 . . . . . 45 LEU CA . 26531 1 169 . 1 1 45 45 LEU CB C 13 37.119 0.088 . 1 . . . . . 45 LEU CB . 26531 1 170 . 1 1 45 45 LEU N N 15 128.219 0.043 . 1 . . . . . 45 LEU N . 26531 1 171 . 1 1 46 46 THR H H 1 7.828 0.003 . 1 . . . . . 46 THR H . 26531 1 172 . 1 1 46 46 THR CA C 13 59.025 0.009 . 1 . . . . . 46 THR CA . 26531 1 173 . 1 1 46 46 THR CB C 13 69.892 0.037 . 1 . . . . . 46 THR CB . 26531 1 174 . 1 1 46 46 THR N N 15 115.507 0.047 . 1 . . . . . 46 THR N . 26531 1 175 . 1 1 47 47 THR H H 1 7.756 0.001 . 1 . . . . . 47 THR H . 26531 1 176 . 1 1 47 47 THR CA C 13 59.734 0.020 . 1 . . . . . 47 THR CA . 26531 1 177 . 1 1 47 47 THR CB C 13 71.042 0.010 . 1 . . . . . 47 THR CB . 26531 1 178 . 1 1 47 47 THR N N 15 109.995 0.043 . 1 . . . . . 47 THR N . 26531 1 179 . 1 1 48 48 PHE H H 1 9.481 0.002 . 1 . . . . . 48 PHE H . 26531 1 180 . 1 1 48 48 PHE CA C 13 62.579 0.011 . 1 . . . . . 48 PHE CA . 26531 1 181 . 1 1 48 48 PHE CB C 13 39.609 0.104 . 1 . . . . . 48 PHE CB . 26531 1 182 . 1 1 48 48 PHE N N 15 122.991 0.040 . 1 . . . . . 48 PHE N . 26531 1 183 . 1 1 49 49 ALA H H 1 8.675 0.005 . 1 . . . . . 49 ALA H . 26531 1 184 . 1 1 49 49 ALA CA C 13 55.206 0.050 . 1 . . . . . 49 ALA CA . 26531 1 185 . 1 1 49 49 ALA CB C 13 18.398 0.087 . 1 . . . . . 49 ALA CB . 26531 1 186 . 1 1 49 49 ALA N N 15 118.832 0.035 . 1 . . . . . 49 ALA N . 26531 1 187 . 1 1 50 50 ASN H H 1 7.805 0.003 . 1 . . . . . 50 ASN H . 26531 1 188 . 1 1 50 50 ASN CA C 13 56.011 0.085 . 1 . . . . . 50 ASN CA . 26531 1 189 . 1 1 50 50 ASN CB C 13 37.929 0.069 . 1 . . . . . 50 ASN CB . 26531 1 190 . 1 1 50 50 ASN N N 15 117.492 0.048 . 1 . . . . . 50 ASN N . 26531 1 191 . 1 1 51 51 VAL H H 1 7.562 0.005 . 1 . . . . . 51 VAL H . 26531 1 192 . 1 1 51 51 VAL CA C 13 65.308 0.049 . 1 . . . . . 51 VAL CA . 26531 1 193 . 1 1 51 51 VAL CB C 13 30.956 0.104 . 1 . . . . . 51 VAL CB . 26531 1 194 . 1 1 51 51 VAL N N 15 122.249 0.065 . 1 . . . . . 51 VAL N . 26531 1 195 . 1 1 52 52 VAL H H 1 8.002 0.002 . 1 . . . . . 52 VAL H . 26531 1 196 . 1 1 52 52 VAL CA C 13 67.268 0.015 . 1 . . . . . 52 VAL CA . 26531 1 197 . 1 1 52 52 VAL CB C 13 30.663 0.126 . 1 . . . . . 52 VAL CB . 26531 1 198 . 1 1 52 52 VAL N N 15 119.720 0.060 . 1 . . . . . 52 VAL N . 26531 1 199 . 1 1 53 53 ASN H H 1 7.496 0.001 . 1 . . . . . 53 ASN H . 26531 1 200 . 1 1 53 53 ASN CA C 13 56.509 0.023 . 1 . . . . . 53 ASN CA . 26531 1 201 . 1 1 53 53 ASN CB C 13 38.117 0.057 . 1 . . . . . 53 ASN CB . 26531 1 202 . 1 1 53 53 ASN N N 15 117.473 0.046 . 1 . . . . . 53 ASN N . 26531 1 203 . 1 1 54 54 VAL H H 1 7.470 0.001 . 1 . . . . . 54 VAL H . 26531 1 204 . 1 1 54 54 VAL CA C 13 66.171 0.010 . 1 . . . . . 54 VAL CA . 26531 1 205 . 1 1 54 54 VAL CB C 13 30.667 0.033 . 1 . . . . . 54 VAL CB . 26531 1 206 . 1 1 54 54 VAL N N 15 123.829 0.026 . 1 . . . . . 54 VAL N . 26531 1 207 . 1 1 55 55 CYS H H 1 7.573 0.003 . 1 . . . . . 55 CYS H . 26531 1 208 . 1 1 55 55 CYS CA C 13 55.355 0.074 . 1 . . . . . 55 CYS CA . 26531 1 209 . 1 1 55 55 CYS CB C 13 38.348 0.052 . 1 . . . . . 55 CYS CB . 26531 1 210 . 1 1 55 55 CYS N N 15 116.467 0.070 . 1 . . . . . 55 CYS N . 26531 1 211 . 1 1 56 56 GLY H H 1 7.375 0.002 . 1 . . . . . 56 GLY H . 26531 1 212 . 1 1 56 56 GLY CA C 13 44.973 0.097 . 1 . . . . . 56 GLY CA . 26531 1 213 . 1 1 56 56 GLY N N 15 104.308 0.076 . 1 . . . . . 56 GLY N . 26531 1 214 . 1 1 57 57 ASN H H 1 7.814 0.001 . 1 . . . . . 57 ASN H . 26531 1 215 . 1 1 57 57 ASN CA C 13 51.986 . . 1 . . . . . 57 ASN CA . 26531 1 216 . 1 1 57 57 ASN CB C 13 35.586 . . 1 . . . . . 57 ASN CB . 26531 1 217 . 1 1 57 57 ASN N N 15 122.012 0.077 . 1 . . . . . 57 ASN N . 26531 1 218 . 1 1 58 58 PRO CA C 13 64.744 0.022 . 1 . . . . . 58 PRO CA . 26531 1 219 . 1 1 58 58 PRO CB C 13 32.093 0.075 . 1 . . . . . 58 PRO CB . 26531 1 220 . 1 1 59 59 ASN H H 1 8.418 0.002 . 1 . . . . . 59 ASN H . 26531 1 221 . 1 1 59 59 ASN CA C 13 54.026 0.031 . 1 . . . . . 59 ASN CA . 26531 1 222 . 1 1 59 59 ASN CB C 13 38.503 0.081 . 1 . . . . . 59 ASN CB . 26531 1 223 . 1 1 59 59 ASN N N 15 120.944 0.024 . 1 . . . . . 59 ASN N . 26531 1 224 . 1 1 60 60 MET H H 1 8.494 0.001 . 1 . . . . . 60 MET H . 26531 1 225 . 1 1 60 60 MET CA C 13 53.774 0.048 . 1 . . . . . 60 MET CA . 26531 1 226 . 1 1 60 60 MET CB C 13 36.462 0.069 . 1 . . . . . 60 MET CB . 26531 1 227 . 1 1 60 60 MET N N 15 118.740 0.011 . 1 . . . . . 60 MET N . 26531 1 228 . 1 1 61 61 THR H H 1 8.395 0.002 . 1 . . . . . 61 THR H . 26531 1 229 . 1 1 61 61 THR CA C 13 63.475 0.021 . 1 . . . . . 61 THR CA . 26531 1 230 . 1 1 61 61 THR CB C 13 69.320 0.034 . 1 . . . . . 61 THR CB . 26531 1 231 . 1 1 61 61 THR N N 15 117.508 0.033 . 1 . . . . . 61 THR N . 26531 1 232 . 1 1 62 62 CYS H H 1 8.694 0.003 . 1 . . . . . 62 CYS H . 26531 1 233 . 1 1 62 62 CYS CA C 13 52.610 . . 1 . . . . . 62 CYS CA . 26531 1 234 . 1 1 62 62 CYS CB C 13 40.941 . . 1 . . . . . 62 CYS CB . 26531 1 235 . 1 1 62 62 CYS N N 15 128.073 0.013 . 1 . . . . . 62 CYS N . 26531 1 236 . 1 1 63 63 PRO CA C 13 65.008 0.008 . 1 . . . . . 63 PRO CA . 26531 1 237 . 1 1 63 63 PRO CB C 13 31.752 0.012 . 1 . . . . . 63 PRO CB . 26531 1 238 . 1 1 64 64 SER H H 1 9.445 0.002 . 1 . . . . . 64 SER H . 26531 1 239 . 1 1 64 64 SER CA C 13 59.834 0.030 . 1 . . . . . 64 SER CA . 26531 1 240 . 1 1 64 64 SER CB C 13 62.944 0.011 . 1 . . . . . 64 SER CB . 26531 1 241 . 1 1 64 64 SER N N 15 111.930 0.036 . 1 . . . . . 64 SER N . 26531 1 242 . 1 1 65 65 ASN H H 1 7.146 0.004 . 1 . . . . . 65 ASN H . 26531 1 243 . 1 1 65 65 ASN CA C 13 53.167 0.041 . 1 . . . . . 65 ASN CA . 26531 1 244 . 1 1 65 65 ASN CB C 13 38.260 0.031 . 1 . . . . . 65 ASN CB . 26531 1 245 . 1 1 65 65 ASN N N 15 118.337 0.061 . 1 . . . . . 65 ASN N . 26531 1 246 . 1 1 66 66 LYS H H 1 8.624 0.001 . 1 . . . . . 66 LYS H . 26531 1 247 . 1 1 66 66 LYS CA C 13 58.302 0.020 . 1 . . . . . 66 LYS CA . 26531 1 248 . 1 1 66 66 LYS CB C 13 31.805 0.071 . 1 . . . . . 66 LYS CB . 26531 1 249 . 1 1 66 66 LYS N N 15 121.805 0.016 . 1 . . . . . 66 LYS N . 26531 1 250 . 1 1 67 67 THR H H 1 7.858 0.001 . 1 . . . . . 67 THR H . 26531 1 251 . 1 1 67 67 THR CA C 13 62.729 0.006 . 1 . . . . . 67 THR CA . 26531 1 252 . 1 1 67 67 THR CB C 13 69.367 0.032 . 1 . . . . . 67 THR CB . 26531 1 253 . 1 1 67 67 THR N N 15 109.009 0.036 . 1 . . . . . 67 THR N . 26531 1 254 . 1 1 68 68 ARG H H 1 8.125 0.002 . 1 . . . . . 68 ARG H . 26531 1 255 . 1 1 68 68 ARG CA C 13 54.656 0.068 . 1 . . . . . 68 ARG CA . 26531 1 256 . 1 1 68 68 ARG CB C 13 31.978 0.160 . 1 . . . . . 68 ARG CB . 26531 1 257 . 1 1 68 68 ARG N N 15 122.588 0.053 . 1 . . . . . 68 ARG N . 26531 1 258 . 1 1 69 69 LYS H H 1 8.730 0.001 . 1 . . . . . 69 LYS H . 26531 1 259 . 1 1 69 69 LYS CA C 13 54.397 0.103 . 1 . . . . . 69 LYS CA . 26531 1 260 . 1 1 69 69 LYS CB C 13 32.304 0.090 . 1 . . . . . 69 LYS CB . 26531 1 261 . 1 1 69 69 LYS N N 15 122.276 0.025 . 1 . . . . . 69 LYS N . 26531 1 262 . 1 1 70 70 ASN H H 1 8.297 0.005 . 1 . . . . . 70 ASN H . 26531 1 263 . 1 1 70 70 ASN CA C 13 52.007 0.060 . 1 . . . . . 70 ASN CA . 26531 1 264 . 1 1 70 70 ASN CB C 13 36.980 0.063 . 1 . . . . . 70 ASN CB . 26531 1 265 . 1 1 70 70 ASN N N 15 117.122 0.044 . 1 . . . . . 70 ASN N . 26531 1 266 . 1 1 71 71 CYS H H 1 7.239 0.001 . 1 . . . . . 71 CYS H . 26531 1 267 . 1 1 71 71 CYS CA C 13 60.350 0.036 . 1 . . . . . 71 CYS CA . 26531 1 268 . 1 1 71 71 CYS CB C 13 46.062 0.051 . 1 . . . . . 71 CYS CB . 26531 1 269 . 1 1 71 71 CYS N N 15 115.216 0.041 . 1 . . . . . 71 CYS N . 26531 1 270 . 1 1 72 72 HIS H H 1 8.451 0.004 . 1 . . . . . 72 HIS H . 26531 1 271 . 1 1 72 72 HIS CA C 13 55.057 . . 1 . . . . . 72 HIS CA . 26531 1 272 . 1 1 72 72 HIS CB C 13 33.501 . . 1 . . . . . 72 HIS CB . 26531 1 273 . 1 1 72 72 HIS N N 15 115.829 0.034 . 1 . . . . . 72 HIS N . 26531 1 274 . 1 1 74 74 SER CA C 13 58.488 0.034 . 1 . . . . . 74 SER CA . 26531 1 275 . 1 1 74 74 SER CB C 13 64.000 . . 1 . . . . . 74 SER CB . 26531 1 276 . 1 1 75 75 GLY H H 1 8.549 0.002 . 1 . . . . . 75 GLY H . 26531 1 277 . 1 1 75 75 GLY CA C 13 45.376 0.007 . 1 . . . . . 75 GLY CA . 26531 1 278 . 1 1 75 75 GLY N N 15 111.086 0.022 . 1 . . . . . 75 GLY N . 26531 1 279 . 1 1 76 76 SER H H 1 8.252 0.003 . 1 . . . . . 76 SER H . 26531 1 280 . 1 1 76 76 SER CA C 13 58.393 0.012 . 1 . . . . . 76 SER CA . 26531 1 281 . 1 1 76 76 SER CB C 13 64.096 0.115 . 1 . . . . . 76 SER CB . 26531 1 282 . 1 1 76 76 SER N N 15 115.527 0.045 . 1 . . . . . 76 SER N . 26531 1 283 . 1 1 77 77 GLN H H 1 8.031 0.001 . 1 . . . . . 77 GLN H . 26531 1 284 . 1 1 77 77 GLN CA C 13 57.932 . . 1 . . . . . 77 GLN CA . 26531 1 285 . 1 1 77 77 GLN CB C 13 33.857 . . 1 . . . . . 77 GLN CB . 26531 1 286 . 1 1 77 77 GLN N N 15 127.884 0.023 . 1 . . . . . 77 GLN N . 26531 1 287 . 1 1 79 79 PRO CA C 13 61.971 0.009 . 1 . . . . . 79 PRO CA . 26531 1 288 . 1 1 79 79 PRO CB C 13 31.704 0.046 . 1 . . . . . 79 PRO CB . 26531 1 289 . 1 1 80 80 LEU H H 1 9.160 0.004 . 1 . . . . . 80 LEU H . 26531 1 290 . 1 1 80 80 LEU CA C 13 53.911 0.047 . 1 . . . . . 80 LEU CA . 26531 1 291 . 1 1 80 80 LEU CB C 13 45.752 0.033 . 1 . . . . . 80 LEU CB . 26531 1 292 . 1 1 80 80 LEU N N 15 118.255 0.054 . 1 . . . . . 80 LEU N . 26531 1 293 . 1 1 81 81 ILE H H 1 9.239 0.004 . 1 . . . . . 81 ILE H . 26531 1 294 . 1 1 81 81 ILE CA C 13 60.930 0.028 . 1 . . . . . 81 ILE CA . 26531 1 295 . 1 1 81 81 ILE CB C 13 42.075 0.100 . 1 . . . . . 81 ILE CB . 26531 1 296 . 1 1 81 81 ILE N N 15 119.977 0.034 . 1 . . . . . 81 ILE N . 26531 1 297 . 1 1 82 82 HIS H H 1 8.914 0.002 . 1 . . . . . 82 HIS H . 26531 1 298 . 1 1 82 82 HIS CA C 13 54.800 0.026 . 1 . . . . . 82 HIS CA . 26531 1 299 . 1 1 82 82 HIS CB C 13 30.843 0.079 . 1 . . . . . 82 HIS CB . 26531 1 300 . 1 1 82 82 HIS N N 15 125.695 0.021 . 1 . . . . . 82 HIS N . 26531 1 301 . 1 1 83 83 CYS H H 1 8.926 0.003 . 1 . . . . . 83 CYS H . 26531 1 302 . 1 1 83 83 CYS CA C 13 51.831 0.086 . 1 . . . . . 83 CYS CA . 26531 1 303 . 1 1 83 83 CYS CB C 13 38.776 0.067 . 1 . . . . . 83 CYS CB . 26531 1 304 . 1 1 83 83 CYS N N 15 124.117 0.022 . 1 . . . . . 83 CYS N . 26531 1 305 . 1 1 84 84 ASN H H 1 9.002 0.004 . 1 . . . . . 84 ASN H . 26531 1 306 . 1 1 84 84 ASN CA C 13 52.897 0.084 . 1 . . . . . 84 ASN CA . 26531 1 307 . 1 1 84 84 ASN CB C 13 42.208 0.033 . 1 . . . . . 84 ASN CB . 26531 1 308 . 1 1 84 84 ASN N N 15 121.904 0.025 . 1 . . . . . 84 ASN N . 26531 1 309 . 1 1 85 85 LEU H H 1 8.891 0.002 . 1 . . . . . 85 LEU H . 26531 1 310 . 1 1 85 85 LEU CA C 13 56.376 0.016 . 1 . . . . . 85 LEU CA . 26531 1 311 . 1 1 85 85 LEU CB C 13 42.881 0.089 . 1 . . . . . 85 LEU CB . 26531 1 312 . 1 1 85 85 LEU N N 15 128.680 0.068 . 1 . . . . . 85 LEU N . 26531 1 313 . 1 1 86 86 THR H H 1 8.860 0.003 . 1 . . . . . 86 THR H . 26531 1 314 . 1 1 86 86 THR CA C 13 61.905 0.056 . 1 . . . . . 86 THR CA . 26531 1 315 . 1 1 86 86 THR CB C 13 69.389 0.004 . 1 . . . . . 86 THR CB . 26531 1 316 . 1 1 86 86 THR N N 15 119.140 0.035 . 1 . . . . . 86 THR N . 26531 1 317 . 1 1 87 87 THR H H 1 7.093 0.002 . 1 . . . . . 87 THR H . 26531 1 318 . 1 1 87 87 THR CA C 13 59.147 . . 1 . . . . . 87 THR CA . 26531 1 319 . 1 1 87 87 THR CB C 13 71.047 . . 1 . . . . . 87 THR CB . 26531 1 320 . 1 1 87 87 THR N N 15 116.779 0.065 . 1 . . . . . 87 THR N . 26531 1 321 . 1 1 88 88 PRO CA C 13 62.703 . . 1 . . . . . 88 PRO CA . 26531 1 322 . 1 1 88 88 PRO CB C 13 32.633 . . 1 . . . . . 88 PRO CB . 26531 1 323 . 1 1 89 89 SER H H 1 8.315 0.003 . 1 . . . . . 89 SER H . 26531 1 324 . 1 1 89 89 SER CA C 13 55.729 . . 1 . . . . . 89 SER CA . 26531 1 325 . 1 1 89 89 SER CB C 13 62.209 . . 1 . . . . . 89 SER CB . 26531 1 326 . 1 1 89 89 SER N N 15 113.705 0.052 . 1 . . . . . 89 SER N . 26531 1 327 . 1 1 90 90 PRO CA C 13 64.007 0.015 . 1 . . . . . 90 PRO CA . 26531 1 328 . 1 1 90 90 PRO CB C 13 32.181 0.097 . 1 . . . . . 90 PRO CB . 26531 1 329 . 1 1 90 90 PRO CG C 13 27.376 . . 1 . . . . . 90 PRO CG . 26531 1 330 . 1 1 90 90 PRO CD C 13 49.990 . . 1 . . . . . 90 PRO CD . 26531 1 331 . 1 1 91 91 GLN H H 1 8.613 0.002 . 1 . . . . . 91 GLN H . 26531 1 332 . 1 1 91 91 GLN CA C 13 56.680 0.029 . 1 . . . . . 91 GLN CA . 26531 1 333 . 1 1 91 91 GLN CB C 13 29.059 0.114 . 1 . . . . . 91 GLN CB . 26531 1 334 . 1 1 91 91 GLN CG C 13 34.100 . . 1 . . . . . 91 GLN CG . 26531 1 335 . 1 1 91 91 GLN N N 15 117.094 0.037 . 1 . . . . . 91 GLN N . 26531 1 336 . 1 1 92 92 ASN H H 1 7.613 0.002 . 1 . . . . . 92 ASN H . 26531 1 337 . 1 1 92 92 ASN CA C 13 52.550 0.052 . 1 . . . . . 92 ASN CA . 26531 1 338 . 1 1 92 92 ASN CB C 13 38.564 0.032 . 1 . . . . . 92 ASN CB . 26531 1 339 . 1 1 92 92 ASN N N 15 115.960 0.036 . 1 . . . . . 92 ASN N . 26531 1 340 . 1 1 93 93 ILE H H 1 8.748 0.002 . 1 . . . . . 93 ILE H . 26531 1 341 . 1 1 93 93 ILE CA C 13 64.087 0.089 . 1 . . . . . 93 ILE CA . 26531 1 342 . 1 1 93 93 ILE CB C 13 38.530 0.073 . 1 . . . . . 93 ILE CB . 26531 1 343 . 1 1 93 93 ILE N N 15 123.177 0.049 . 1 . . . . . 93 ILE N . 26531 1 344 . 1 1 94 94 SER H H 1 8.338 0.004 . 1 . . . . . 94 SER H . 26531 1 345 . 1 1 94 94 SER CA C 13 60.856 0.074 . 1 . . . . . 94 SER CA . 26531 1 346 . 1 1 94 94 SER CB C 13 62.922 0.066 . 1 . . . . . 94 SER CB . 26531 1 347 . 1 1 94 94 SER N N 15 116.959 0.124 . 1 . . . . . 94 SER N . 26531 1 348 . 1 1 95 95 ASN H H 1 7.790 0.002 . 1 . . . . . 95 ASN H . 26531 1 349 . 1 1 95 95 ASN CA C 13 52.520 0.058 . 1 . . . . . 95 ASN CA . 26531 1 350 . 1 1 95 95 ASN CB C 13 39.048 0.071 . 1 . . . . . 95 ASN CB . 26531 1 351 . 1 1 95 95 ASN N N 15 117.108 0.044 . 1 . . . . . 95 ASN N . 26531 1 352 . 1 1 96 96 CYS H H 1 7.538 0.004 . 1 . . . . . 96 CYS H . 26531 1 353 . 1 1 96 96 CYS CA C 13 55.999 0.067 . 1 . . . . . 96 CYS CA . 26531 1 354 . 1 1 96 96 CYS CB C 13 43.166 0.045 . 1 . . . . . 96 CYS CB . 26531 1 355 . 1 1 96 96 CYS N N 15 118.898 0.040 . 1 . . . . . 96 CYS N . 26531 1 356 . 1 1 97 97 ARG H H 1 8.099 0.008 . 1 . . . . . 97 ARG H . 26531 1 357 . 1 1 97 97 ARG CA C 13 55.055 . . 1 . . . . . 97 ARG CA . 26531 1 358 . 1 1 97 97 ARG CB C 13 32.665 . . 1 . . . . . 97 ARG CB . 26531 1 359 . 1 1 97 97 ARG N N 15 122.998 0.054 . 1 . . . . . 97 ARG N . 26531 1 360 . 1 1 98 98 TYR CA C 13 57.377 0.016 . 1 . . . . . 98 TYR CA . 26531 1 361 . 1 1 98 98 TYR CB C 13 43.099 0.049 . 1 . . . . . 98 TYR CB . 26531 1 362 . 1 1 99 99 ALA H H 1 9.235 0.003 . 1 . . . . . 99 ALA H . 26531 1 363 . 1 1 99 99 ALA CA C 13 51.051 0.050 . 1 . . . . . 99 ALA CA . 26531 1 364 . 1 1 99 99 ALA CB C 13 20.952 0.074 . 1 . . . . . 99 ALA CB . 26531 1 365 . 1 1 99 99 ALA N N 15 126.376 0.028 . 1 . . . . . 99 ALA N . 26531 1 366 . 1 1 100 100 GLN H H 1 8.733 0.001 . 1 . . . . . 100 GLN H . 26531 1 367 . 1 1 100 100 GLN CA C 13 55.070 0.039 . 1 . . . . . 100 GLN CA . 26531 1 368 . 1 1 100 100 GLN CB C 13 33.779 0.085 . 1 . . . . . 100 GLN CB . 26531 1 369 . 1 1 100 100 GLN N N 15 121.331 0.066 . 1 . . . . . 100 GLN N . 26531 1 370 . 1 1 101 101 THR H H 1 8.866 0.002 . 1 . . . . . 101 THR H . 26531 1 371 . 1 1 101 101 THR CA C 13 59.415 . . 1 . . . . . 101 THR CA . 26531 1 372 . 1 1 101 101 THR CB C 13 72.266 . . 1 . . . . . 101 THR CB . 26531 1 373 . 1 1 101 101 THR N N 15 120.031 0.035 . 1 . . . . . 101 THR N . 26531 1 374 . 1 1 102 102 PRO CA C 13 61.681 0.022 . 1 . . . . . 102 PRO CA . 26531 1 375 . 1 1 102 102 PRO CB C 13 32.745 0.018 . 1 . . . . . 102 PRO CB . 26531 1 376 . 1 1 102 102 PRO CG C 13 26.290 . . 1 . . . . . 102 PRO CG . 26531 1 377 . 1 1 102 102 PRO CD C 13 51.397 . . 1 . . . . . 102 PRO CD . 26531 1 378 . 1 1 103 103 ALA H H 1 8.585 0.003 . 1 . . . . . 103 ALA H . 26531 1 379 . 1 1 103 103 ALA CA C 13 52.090 0.028 . 1 . . . . . 103 ALA CA . 26531 1 380 . 1 1 103 103 ALA CB C 13 23.164 0.058 . 1 . . . . . 103 ALA CB . 26531 1 381 . 1 1 103 103 ALA N N 15 121.523 0.045 . 1 . . . . . 103 ALA N . 26531 1 382 . 1 1 104 104 ASN H H 1 8.353 0.002 . 1 . . . . . 104 ASN H . 26531 1 383 . 1 1 104 104 ASN CA C 13 52.859 0.052 . 1 . . . . . 104 ASN CA . 26531 1 384 . 1 1 104 104 ASN CB C 13 23.164 0.058 . 1 . . . . . 104 ASN CB . 26531 1 385 . 1 1 104 104 ASN N N 15 119.508 0.012 . 1 . . . . . 104 ASN N . 26531 1 386 . 1 1 105 105 MET H H 1 8.226 0.002 . 1 . . . . . 105 MET H . 26531 1 387 . 1 1 105 105 MET CA C 13 54.872 0.043 . 1 . . . . . 105 MET CA . 26531 1 388 . 1 1 105 105 MET CB C 13 29.154 0.061 . 1 . . . . . 105 MET CB . 26531 1 389 . 1 1 105 105 MET N N 15 119.580 0.037 . 1 . . . . . 105 MET N . 26531 1 390 . 1 1 106 106 PHE H H 1 8.407 0.004 . 1 . . . . . 106 PHE H . 26531 1 391 . 1 1 106 106 PHE CA C 13 54.980 . . 1 . . . . . 106 PHE CA . 26531 1 392 . 1 1 106 106 PHE CB C 13 42.695 . . 1 . . . . . 106 PHE CB . 26531 1 393 . 1 1 106 106 PHE N N 15 125.129 . . 1 . . . . . 106 PHE N . 26531 1 394 . 1 1 109 109 VAL CA C 13 58.018 0.001 . 1 . . . . . 109 VAL CA . 26531 1 395 . 1 1 109 109 VAL CB C 13 35.606 0.116 . 1 . . . . . 109 VAL CB . 26531 1 396 . 1 1 109 109 VAL CG1 C 13 19.977 . . 1 . . . . . 109 VAL CGA . 26531 1 397 . 1 1 109 109 VAL CG2 C 13 21.779 . . 1 . . . . . 109 VAL CGB . 26531 1 398 . 1 1 110 110 ALA H H 1 8.996 0.006 . 1 . . . . . 110 ALA H . 26531 1 399 . 1 1 110 110 ALA CA C 13 50.808 0.021 . 1 . . . . . 110 ALA CA . 26531 1 400 . 1 1 110 110 ALA CB C 13 20.743 0.088 . 1 . . . . . 110 ALA CB . 26531 1 401 . 1 1 110 110 ALA N N 15 127.060 0.049 . 1 . . . . . 110 ALA N . 26531 1 402 . 1 1 111 111 CYS H H 1 8.513 0.001 . 1 . . . . . 111 CYS H . 26531 1 403 . 1 1 111 111 CYS CA C 13 54.956 0.046 . 1 . . . . . 111 CYS CA . 26531 1 404 . 1 1 111 111 CYS CB C 13 48.561 0.060 . 1 . . . . . 111 CYS CB . 26531 1 405 . 1 1 111 111 CYS N N 15 117.806 0.042 . 1 . . . . . 111 CYS N . 26531 1 406 . 1 1 112 112 ASP H H 1 9.156 0.002 . 1 . . . . . 112 ASP H . 26531 1 407 . 1 1 112 112 ASP CA C 13 52.200 0.052 . 1 . . . . . 112 ASP CA . 26531 1 408 . 1 1 112 112 ASP CB C 13 45.809 0.039 . 1 . . . . . 112 ASP CB . 26531 1 409 . 1 1 112 112 ASP N N 15 122.242 0.034 . 1 . . . . . 112 ASP N . 26531 1 410 . 1 1 113 113 ASN H H 1 8.954 0.002 . 1 . . . . . 113 ASN H . 26531 1 411 . 1 1 113 113 ASN CA C 13 54.085 0.062 . 1 . . . . . 113 ASN CA . 26531 1 412 . 1 1 113 113 ASN CB C 13 38.801 0.056 . 1 . . . . . 113 ASN CB . 26531 1 413 . 1 1 113 113 ASN N N 15 118.686 0.009 . 1 . . . . . 113 ASN N . 26531 1 414 . 1 1 114 114 ARG H H 1 8.218 0.001 . 1 . . . . . 114 ARG H . 26531 1 415 . 1 1 114 114 ARG CA C 13 55.482 0.060 . 1 . . . . . 114 ARG CA . 26531 1 416 . 1 1 114 114 ARG CB C 13 29.138 0.060 . 1 . . . . . 114 ARG CB . 26531 1 417 . 1 1 114 114 ARG N N 15 119.903 0.059 . 1 . . . . . 114 ARG N . 26531 1 418 . 1 1 115 115 ASP H H 1 10.354 0.004 . 1 . . . . . 115 ASP H . 26531 1 419 . 1 1 115 115 ASP CA C 13 54.712 0.037 . 1 . . . . . 115 ASP CA . 26531 1 420 . 1 1 115 115 ASP CB C 13 42.973 0.064 . 1 . . . . . 115 ASP CB . 26531 1 421 . 1 1 115 115 ASP N N 15 124.215 0.027 . 1 . . . . . 115 ASP N . 26531 1 422 . 1 1 116 116 GLN H H 1 9.000 0.001 . 1 . . . . . 116 GLN H . 26531 1 423 . 1 1 116 116 GLN CA C 13 58.430 0.020 . 1 . . . . . 116 GLN CA . 26531 1 424 . 1 1 116 116 GLN CB C 13 28.933 0.051 . 1 . . . . . 116 GLN CB . 26531 1 425 . 1 1 116 116 GLN N N 15 126.487 0.024 . 1 . . . . . 116 GLN N . 26531 1 426 . 1 1 117 117 ARG H H 1 8.214 0.001 . 1 . . . . . 117 ARG H . 26531 1 427 . 1 1 117 117 ARG CA C 13 57.205 0.029 . 1 . . . . . 117 ARG CA . 26531 1 428 . 1 1 117 117 ARG CB C 13 31.954 0.021 . 1 . . . . . 117 ARG CB . 26531 1 429 . 1 1 117 117 ARG N N 15 115.250 0.016 . 1 . . . . . 117 ARG N . 26531 1 430 . 1 1 118 118 ARG H H 1 8.077 0.003 . 1 . . . . . 118 ARG H . 26531 1 431 . 1 1 118 118 ARG CA C 13 57.221 0.029 . 1 . . . . . 118 ARG CA . 26531 1 432 . 1 1 118 118 ARG CB C 13 34.661 0.043 . 1 . . . . . 118 ARG CB . 26531 1 433 . 1 1 118 118 ARG N N 15 115.993 0.025 . 1 . . . . . 118 ARG N . 26531 1 434 . 1 1 119 119 ASP H H 1 8.128 0.002 . 1 . . . . . 119 ASP H . 26531 1 435 . 1 1 119 119 ASP CA C 13 53.419 . . 1 . . . . . 119 ASP CA . 26531 1 436 . 1 1 119 119 ASP CB C 13 41.605 . . 1 . . . . . 119 ASP CB . 26531 1 437 . 1 1 119 119 ASP N N 15 119.546 0.078 . 1 . . . . . 119 ASP N . 26531 1 438 . 1 1 121 121 PRO CA C 13 63.928 0.024 . 1 . . . . . 121 PRO CA . 26531 1 439 . 1 1 121 121 PRO CB C 13 31.855 0.029 . 1 . . . . . 121 PRO CB . 26531 1 440 . 1 1 122 122 GLN H H 1 8.116 0.003 . 1 . . . . . 122 GLN H . 26531 1 441 . 1 1 122 122 GLN CA C 13 58.452 0.024 . 1 . . . . . 122 GLN CA . 26531 1 442 . 1 1 122 122 GLN CB C 13 27.612 0.058 . 1 . . . . . 122 GLN CB . 26531 1 443 . 1 1 122 122 GLN N N 15 116.279 0.039 . 1 . . . . . 122 GLN N . 26531 1 444 . 1 1 123 123 TYR H H 1 6.529 0.001 . 1 . . . . . 123 TYR H . 26531 1 445 . 1 1 123 123 TYR CA C 13 51.980 . . 1 . . . . . 123 TYR CA . 26531 1 446 . 1 1 123 123 TYR CB C 13 38.744 . . 1 . . . . . 123 TYR CB . 26531 1 447 . 1 1 123 123 TYR N N 15 115.326 0.027 . 1 . . . . . 123 TYR N . 26531 1 448 . 1 1 124 124 PRO CA C 13 65.124 0.023 . 1 . . . . . 124 PRO CA . 26531 1 449 . 1 1 124 124 PRO CB C 13 32.638 0.017 . 1 . . . . . 124 PRO CB . 26531 1 450 . 1 1 125 125 VAL H H 1 7.886 0.002 . 1 . . . . . 125 VAL H . 26531 1 451 . 1 1 125 125 VAL CA C 13 61.546 0.016 . 1 . . . . . 125 VAL CA . 26531 1 452 . 1 1 125 125 VAL CB C 13 34.136 0.045 . 1 . . . . . 125 VAL CB . 26531 1 453 . 1 1 125 125 VAL N N 15 118.570 0.031 . 1 . . . . . 125 VAL N . 26531 1 454 . 1 1 126 126 VAL H H 1 8.857 0.001 . 1 . . . . . 126 VAL H . 26531 1 455 . 1 1 126 126 VAL CA C 13 56.687 . . 1 . . . . . 126 VAL CA . 26531 1 456 . 1 1 126 126 VAL CB C 13 34.561 . . 1 . . . . . 126 VAL CB . 26531 1 457 . 1 1 126 126 VAL N N 15 115.031 0.070 . 1 . . . . . 126 VAL N . 26531 1 458 . 1 1 127 127 PRO CA C 13 61.516 0.007 . 1 . . . . . 127 PRO CA . 26531 1 459 . 1 1 127 127 PRO CB C 13 31.308 0.006 . 1 . . . . . 127 PRO CB . 26531 1 460 . 1 1 128 128 VAL H H 1 8.480 0.005 . 1 . . . . . 128 VAL H . 26531 1 461 . 1 1 128 128 VAL CA C 13 60.799 0.102 . 1 . . . . . 128 VAL CA . 26531 1 462 . 1 1 128 128 VAL CB C 13 34.817 0.142 . 1 . . . . . 128 VAL CB . 26531 1 463 . 1 1 128 128 VAL N N 15 106.552 0.044 . 1 . . . . . 128 VAL N . 26531 1 464 . 1 1 129 129 HIS H H 1 7.466 0.005 . 1 . . . . . 129 HIS H . 26531 1 465 . 1 1 129 129 HIS CA C 13 56.160 0.072 . 1 . . . . . 129 HIS CA . 26531 1 466 . 1 1 129 129 HIS CB C 13 32.301 0.048 . 1 . . . . . 129 HIS CB . 26531 1 467 . 1 1 129 129 HIS N N 15 116.497 0.083 . 1 . . . . . 129 HIS N . 26531 1 468 . 1 1 130 130 LEU H H 1 9.224 0.011 . 1 . . . . . 130 LEU H . 26531 1 469 . 1 1 130 130 LEU CA C 13 54.473 0.143 . 1 . . . . . 130 LEU CA . 26531 1 470 . 1 1 130 130 LEU CB C 13 41.334 0.013 . 1 . . . . . 130 LEU CB . 26531 1 471 . 1 1 130 130 LEU N N 15 130.702 0.046 . 1 . . . . . 130 LEU N . 26531 1 472 . 1 1 131 131 ASP H H 1 8.751 0.004 . 1 . . . . . 131 ASP H . 26531 1 473 . 1 1 131 131 ASP CA C 13 57.672 0.030 . 1 . . . . . 131 ASP CA . 26531 1 474 . 1 1 131 131 ASP CB C 13 46.271 0.136 . 1 . . . . . 131 ASP CB . 26531 1 475 . 1 1 131 131 ASP N N 15 130.908 0.029 . 1 . . . . . 131 ASP N . 26531 1 476 . 1 1 132 132 ARG H H 1 7.666 0.010 . 1 . . . . . 132 ARG H . 26531 1 477 . 1 1 132 132 ARG CA C 13 55.290 0.058 . 1 . . . . . 132 ARG CA . 26531 1 478 . 1 1 132 132 ARG CB C 13 34.839 0.069 . 1 . . . . . 132 ARG CB . 26531 1 479 . 1 1 132 132 ARG N N 15 113.067 0.070 . 1 . . . . . 132 ARG N . 26531 1 480 . 1 1 133 133 ILE H H 1 8.001 0.002 . 1 . . . . . 133 ILE H . 26531 1 481 . 1 1 133 133 ILE CA C 13 60.259 0.037 . 1 . . . . . 133 ILE CA . 26531 1 482 . 1 1 133 133 ILE CB C 13 38.942 0.073 . 1 . . . . . 133 ILE CB . 26531 1 483 . 1 1 133 133 ILE N N 15 119.815 0.086 . 1 . . . . . 133 ILE N . 26531 1 484 . 1 1 134 134 ILE H H 1 8.400 0.004 . 1 . . . . . 134 ILE H . 26531 1 485 . 1 1 134 134 ILE CA C 13 63.130 . . 1 . . . . . 134 ILE CA . 26531 1 486 . 1 1 134 134 ILE CB C 13 42.522 . . 1 . . . . . 134 ILE CB . 26531 1 487 . 1 1 134 134 ILE N N 15 128.413 0.028 . 1 . . . . . 134 ILE N . 26531 1 stop_ save_