data_27546 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27546 _Entry.Title ; Aotus trivirgatus Eosinophil-Derived Neurotoxin backbone assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-13 _Entry.Accession_date 2018-07-13 _Entry.Last_release_date 2018-07-13 _Entry.Original_release_date 2018-07-13 _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 'Backbone atom chemical shifts of the Eosinophil-Derived Neurotoxin' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 David Bernard . N. . . 27546 2 Nicolas Doucet . . . . 27546 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut National de la Recherche Scientifique - Institut Armand-Frappier' . 27546 2 . PROTEO . 27546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 254 27546 '15N chemical shifts' 119 27546 '1H chemical shifts' 119 27546 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-07-19 . original BMRB . 27546 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27542 'Macaca fascicularis ECP' 27546 BMRB 27544 'Pongo pygmaeus ECP' 27546 BMRB 27545 'Pongo abelii RNase 3' 27546 EMBL AAB71338.1 'Aotus trivirgatus (douroucouli) ribonuclease precursor' 27546 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27546 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Aotus trivirgatus Eosinophil-Derived Neurotoxin backbone assignment ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 David Bernard . N. . . 27546 1 2 Chitra Narayanan . . . . 27546 1 3 Khushboo Bafna . . . . 27546 1 4 Purva Bhojane . P. . . 27546 1 5 Myriam Letourneau . . . . 27546 1 6 Elizabeth Howell . E. . . 27546 1 7 Pratul Agarwal . K. . . 27546 1 8 Nicolas Doucet . . . . 27546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27546 _Assembly.ID 1 _Assembly.Name 'Aotus trivirgatus EDN' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14857 _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 'Aotus trivirgatus EDN' 1 $AtEDN A . yes native no no . . . 27546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AtEDN _Entity.Sf_category entity _Entity.Sf_framecode AtEDN _Entity.Entry_ID 27546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AtEDN _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 ; APQKFTRAQWFSIQHIQTTP LRCTNAMRAINKYQHRCKNQ NTFLHTTFAAVVNVCGNTNI TCPRNASLNNCHHSRVQVPL TYCNLTGPPTITNCVYSSTQ ANMFYVVACDNRDQRDPPQY PVVPVHLDTTI ; _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Mature protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14857 _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 . yes UNP O18937 . RNAS2_AOTTR . . . . . . . . . . . . . . 27546 1 . yes EMBL AAB71338.1 . . . . . . . . . . . . . . . . 27546 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ribonuclease 27546 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 . 27546 1 2 . PRO . 27546 1 3 . GLN . 27546 1 4 . LYS . 27546 1 5 . PHE . 27546 1 6 . THR . 27546 1 7 . ARG . 27546 1 8 . ALA . 27546 1 9 . GLN . 27546 1 10 . TRP . 27546 1 11 . PHE . 27546 1 12 . SER . 27546 1 13 . ILE . 27546 1 14 . GLN . 27546 1 15 . HIS . 27546 1 16 . ILE . 27546 1 17 . GLN . 27546 1 18 . THR . 27546 1 19 . THR . 27546 1 20 . PRO . 27546 1 21 . LEU . 27546 1 22 . ARG . 27546 1 23 . CYS . 27546 1 24 . THR . 27546 1 25 . ASN . 27546 1 26 . ALA . 27546 1 27 . MET . 27546 1 28 . ARG . 27546 1 29 . ALA . 27546 1 30 . ILE . 27546 1 31 . ASN . 27546 1 32 . LYS . 27546 1 33 . TYR . 27546 1 34 . GLN . 27546 1 35 . HIS . 27546 1 36 . ARG . 27546 1 37 . CYS . 27546 1 38 . LYS . 27546 1 39 . ASN . 27546 1 40 . GLN . 27546 1 41 . ASN . 27546 1 42 . THR . 27546 1 43 . PHE . 27546 1 44 . LEU . 27546 1 45 . HIS . 27546 1 46 . THR . 27546 1 47 . THR . 27546 1 48 . PHE . 27546 1 49 . ALA . 27546 1 50 . ALA . 27546 1 51 . VAL . 27546 1 52 . VAL . 27546 1 53 . ASN . 27546 1 54 . VAL . 27546 1 55 . CYS . 27546 1 56 . GLY . 27546 1 57 . ASN . 27546 1 58 . THR . 27546 1 59 . ASN . 27546 1 60 . ILE . 27546 1 61 . THR . 27546 1 62 . CYS . 27546 1 63 . PRO . 27546 1 64 . ARG . 27546 1 65 . ASN . 27546 1 66 . ALA . 27546 1 67 . SER . 27546 1 68 . LEU . 27546 1 69 . ASN . 27546 1 70 . ASN . 27546 1 71 . CYS . 27546 1 72 . HIS . 27546 1 73 . HIS . 27546 1 74 . SER . 27546 1 75 . ARG . 27546 1 76 . VAL . 27546 1 77 . GLN . 27546 1 78 . VAL . 27546 1 79 . PRO . 27546 1 80 . LEU . 27546 1 81 . THR . 27546 1 82 . TYR . 27546 1 83 . CYS . 27546 1 84 . ASN . 27546 1 85 . LEU . 27546 1 86 . THR . 27546 1 87 . GLY . 27546 1 88 . PRO . 27546 1 89 . PRO . 27546 1 90 . THR . 27546 1 91 . ILE . 27546 1 92 . THR . 27546 1 93 . ASN . 27546 1 94 . CYS . 27546 1 95 . VAL . 27546 1 96 . TYR . 27546 1 97 . SER . 27546 1 98 . SER . 27546 1 99 . THR . 27546 1 100 . GLN . 27546 1 101 . ALA . 27546 1 102 . ASN . 27546 1 103 . MET . 27546 1 104 . PHE . 27546 1 105 . TYR . 27546 1 106 . VAL . 27546 1 107 . VAL . 27546 1 108 . ALA . 27546 1 109 . CYS . 27546 1 110 . ASP . 27546 1 111 . ASN . 27546 1 112 . ARG . 27546 1 113 . ASP . 27546 1 114 . GLN . 27546 1 115 . ARG . 27546 1 116 . ASP . 27546 1 117 . PRO . 27546 1 118 . PRO . 27546 1 119 . GLN . 27546 1 120 . TYR . 27546 1 121 . PRO . 27546 1 122 . VAL . 27546 1 123 . VAL . 27546 1 124 . PRO . 27546 1 125 . VAL . 27546 1 126 . HIS . 27546 1 127 . LEU . 27546 1 128 . ASP . 27546 1 129 . THR . 27546 1 130 . THR . 27546 1 131 . ILE . 27546 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 27546 1 . PRO 2 2 27546 1 . GLN 3 3 27546 1 . LYS 4 4 27546 1 . PHE 5 5 27546 1 . THR 6 6 27546 1 . ARG 7 7 27546 1 . ALA 8 8 27546 1 . GLN 9 9 27546 1 . TRP 10 10 27546 1 . PHE 11 11 27546 1 . SER 12 12 27546 1 . ILE 13 13 27546 1 . GLN 14 14 27546 1 . HIS 15 15 27546 1 . ILE 16 16 27546 1 . GLN 17 17 27546 1 . THR 18 18 27546 1 . THR 19 19 27546 1 . PRO 20 20 27546 1 . LEU 21 21 27546 1 . ARG 22 22 27546 1 . CYS 23 23 27546 1 . THR 24 24 27546 1 . ASN 25 25 27546 1 . ALA 26 26 27546 1 . MET 27 27 27546 1 . ARG 28 28 27546 1 . ALA 29 29 27546 1 . ILE 30 30 27546 1 . ASN 31 31 27546 1 . LYS 32 32 27546 1 . TYR 33 33 27546 1 . GLN 34 34 27546 1 . HIS 35 35 27546 1 . ARG 36 36 27546 1 . CYS 37 37 27546 1 . LYS 38 38 27546 1 . ASN 39 39 27546 1 . GLN 40 40 27546 1 . ASN 41 41 27546 1 . THR 42 42 27546 1 . PHE 43 43 27546 1 . LEU 44 44 27546 1 . HIS 45 45 27546 1 . THR 46 46 27546 1 . THR 47 47 27546 1 . PHE 48 48 27546 1 . ALA 49 49 27546 1 . ALA 50 50 27546 1 . VAL 51 51 27546 1 . VAL 52 52 27546 1 . ASN 53 53 27546 1 . VAL 54 54 27546 1 . CYS 55 55 27546 1 . GLY 56 56 27546 1 . ASN 57 57 27546 1 . THR 58 58 27546 1 . ASN 59 59 27546 1 . ILE 60 60 27546 1 . THR 61 61 27546 1 . CYS 62 62 27546 1 . PRO 63 63 27546 1 . ARG 64 64 27546 1 . ASN 65 65 27546 1 . ALA 66 66 27546 1 . SER 67 67 27546 1 . LEU 68 68 27546 1 . ASN 69 69 27546 1 . ASN 70 70 27546 1 . CYS 71 71 27546 1 . HIS 72 72 27546 1 . HIS 73 73 27546 1 . SER 74 74 27546 1 . ARG 75 75 27546 1 . VAL 76 76 27546 1 . GLN 77 77 27546 1 . VAL 78 78 27546 1 . PRO 79 79 27546 1 . LEU 80 80 27546 1 . THR 81 81 27546 1 . TYR 82 82 27546 1 . CYS 83 83 27546 1 . ASN 84 84 27546 1 . LEU 85 85 27546 1 . THR 86 86 27546 1 . GLY 87 87 27546 1 . PRO 88 88 27546 1 . PRO 89 89 27546 1 . THR 90 90 27546 1 . ILE 91 91 27546 1 . THR 92 92 27546 1 . ASN 93 93 27546 1 . CYS 94 94 27546 1 . VAL 95 95 27546 1 . TYR 96 96 27546 1 . SER 97 97 27546 1 . SER 98 98 27546 1 . THR 99 99 27546 1 . GLN 100 100 27546 1 . ALA 101 101 27546 1 . ASN 102 102 27546 1 . MET 103 103 27546 1 . PHE 104 104 27546 1 . TYR 105 105 27546 1 . VAL 106 106 27546 1 . VAL 107 107 27546 1 . ALA 108 108 27546 1 . CYS 109 109 27546 1 . ASP 110 110 27546 1 . ASN 111 111 27546 1 . ARG 112 112 27546 1 . ASP 113 113 27546 1 . GLN 114 114 27546 1 . ARG 115 115 27546 1 . ASP 116 116 27546 1 . PRO 117 117 27546 1 . PRO 118 118 27546 1 . GLN 119 119 27546 1 . TYR 120 120 27546 1 . PRO 121 121 27546 1 . VAL 122 122 27546 1 . VAL 123 123 27546 1 . PRO 124 124 27546 1 . VAL 125 125 27546 1 . HIS 126 126 27546 1 . LEU 127 127 27546 1 . ASP 128 128 27546 1 . THR 129 129 27546 1 . THR 130 130 27546 1 . ILE 131 131 27546 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 27546 _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 $AtEDN . 9505 organism . 'Aotus trivirgatus' douroucouli . . Eukaryota Metazoa Aotus trivirgatus . . . . . . . . . . . . . 27546 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 27546 _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 $AtEDN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . 'pJexpress 414' . . . 27546 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27546 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 AtEDN '[U-99% 13C; U-99% 15N]' . . 1 $AtEDN . . 300 100 500 uM . . . . 27546 1 2 'sodium acetate' 'natural abundance' . . . . . . 15 . . mM . . . . 27546 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 27546 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.015 . M 27546 1 pH 5.0 . pH 27546 1 pressure 1 . atm 27546 1 temperature 298 . K 27546 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 27546 _Software.ID 1 _Software.Type . _Software.Name CcpNmr _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27546 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 27546 1 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 27546 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Magnet belongs to the University of Guelph' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27546 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'Magnet belongs to the University of Guelph' . . 27546 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 27546 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27546 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27546 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27546 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 27546 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27546 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27546 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27546 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 27546 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27546 1 2 '3D HNCACB' . . . 27546 1 3 '3D CBCA(CO)NH' . . . 27546 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr . . 27546 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 62.8114 0.0402 . 1 . . . . . 2 PRO CA . 27546 1 2 . 1 1 2 2 PRO CB C 13 31.9223 0.0364 . 1 . . . . . 2 PRO CB . 27546 1 3 . 1 1 3 3 GLN H H 1 8.4963 0.0003 . 1 . . . . . 3 GLN H . 27546 1 4 . 1 1 3 3 GLN CA C 13 56.5173 0.0291 . 1 . . . . . 3 GLN CA . 27546 1 5 . 1 1 3 3 GLN CB C 13 29.1070 0.0054 . 1 . . . . . 3 GLN CB . 27546 1 6 . 1 1 3 3 GLN N N 15 121.2471 0.0127 . 1 . . . . . 3 GLN N . 27546 1 7 . 1 1 4 4 LYS H H 1 8.0698 0.0014 . 1 . . . . . 4 LYS H . 27546 1 8 . 1 1 4 4 LYS CA C 13 56.4901 0.0216 . 1 . . . . . 4 LYS CA . 27546 1 9 . 1 1 4 4 LYS CB C 13 32.5521 0.0431 . 1 . . . . . 4 LYS CB . 27546 1 10 . 1 1 4 4 LYS N N 15 120.4163 0.0158 . 1 . . . . . 4 LYS N . 27546 1 11 . 1 1 5 5 PHE H H 1 7.7025 0.0009 . 1 . . . . . 5 PHE H . 27546 1 12 . 1 1 5 5 PHE CA C 13 56.5300 0.1136 . 1 . . . . . 5 PHE CA . 27546 1 13 . 1 1 5 5 PHE CB C 13 41.2418 0.1352 . 1 . . . . . 5 PHE CB . 27546 1 14 . 1 1 5 5 PHE N N 15 118.9073 0.0134 . 1 . . . . . 5 PHE N . 27546 1 15 . 1 1 6 6 THR H H 1 8.8873 0.0005 . 1 . . . . . 6 THR H . 27546 1 16 . 1 1 6 6 THR CA C 13 61.0826 0.0605 . 1 . . . . . 6 THR CA . 27546 1 17 . 1 1 6 6 THR CB C 13 69.2015 0.0145 . 1 . . . . . 6 THR CB . 27546 1 18 . 1 1 6 6 THR N N 15 113.3960 0.0248 . 1 . . . . . 6 THR N . 27546 1 19 . 1 1 7 7 ARG H H 1 8.9255 0.0004 . 1 . . . . . 7 ARG H . 27546 1 20 . 1 1 7 7 ARG CA C 13 61.0652 0.0238 . 1 . . . . . 7 ARG CA . 27546 1 21 . 1 1 7 7 ARG CB C 13 30.5710 0.0065 . 1 . . . . . 7 ARG CB . 27546 1 22 . 1 1 7 7 ARG N N 15 121.3996 0.0311 . 1 . . . . . 7 ARG N . 27546 1 23 . 1 1 8 8 ALA H H 1 10.2864 0.0011 . 1 . . . . . 8 ALA H . 27546 1 24 . 1 1 8 8 ALA CA C 13 55.0418 0.0364 . 1 . . . . . 8 ALA CA . 27546 1 25 . 1 1 8 8 ALA CB C 13 18.7958 0.0230 . 1 . . . . . 8 ALA CB . 27546 1 26 . 1 1 8 8 ALA N N 15 126.1230 0.0089 . 1 . . . . . 8 ALA N . 27546 1 27 . 1 1 9 9 GLN H H 1 8.3505 0.0016 . 1 . . . . . 9 GLN H . 27546 1 28 . 1 1 9 9 GLN CA C 13 58.7950 0.0488 . 1 . . . . . 9 GLN CA . 27546 1 29 . 1 1 9 9 GLN CB C 13 28.7695 0.0098 . 1 . . . . . 9 GLN CB . 27546 1 30 . 1 1 9 9 GLN N N 15 119.8936 0.0215 . 1 . . . . . 9 GLN N . 27546 1 31 . 1 1 10 10 TRP H H 1 8.8665 0.0004 . 1 . . . . . 10 TRP H . 27546 1 32 . 1 1 10 10 TRP HE1 H 1 9.9038 . . 1 . . . . . 10 TRP HE1 . 27546 1 33 . 1 1 10 10 TRP CA C 13 58.6672 0.0544 . 1 . . . . . 10 TRP CA . 27546 1 34 . 1 1 10 10 TRP CB C 13 30.4748 0.0200 . 1 . . . . . 10 TRP CB . 27546 1 35 . 1 1 10 10 TRP N N 15 120.6691 0.0107 . 1 . . . . . 10 TRP N . 27546 1 36 . 1 1 10 10 TRP NE1 N 15 128.9689 . . 1 . . . . . 10 TRP NE1 . 27546 1 37 . 1 1 11 11 PHE H H 1 8.7619 0.0017 . 1 . . . . . 11 PHE H . 27546 1 38 . 1 1 11 11 PHE CA C 13 62.1420 0.0287 . 1 . . . . . 11 PHE CA . 27546 1 39 . 1 1 11 11 PHE CB C 13 39.2048 0.0024 . 1 . . . . . 11 PHE CB . 27546 1 40 . 1 1 11 11 PHE N N 15 120.9646 0.0083 . 1 . . . . . 11 PHE N . 27546 1 41 . 1 1 12 12 SER H H 1 8.1823 0.0011 . 1 . . . . . 12 SER H . 27546 1 42 . 1 1 12 12 SER CA C 13 62.1331 0.0279 . 1 . . . . . 12 SER CA . 27546 1 43 . 1 1 12 12 SER CB C 13 63.1539 0.0843 . 1 . . . . . 12 SER CB . 27546 1 44 . 1 1 12 12 SER N N 15 114.8824 0.0352 . 1 . . . . . 12 SER N . 27546 1 45 . 1 1 13 13 ILE H H 1 7.7997 0.0016 . 1 . . . . . 13 ILE H . 27546 1 46 . 1 1 13 13 ILE CA C 13 64.7781 0.0425 . 1 . . . . . 13 ILE CA . 27546 1 47 . 1 1 13 13 ILE CB C 13 38.3786 0.0701 . 1 . . . . . 13 ILE CB . 27546 1 48 . 1 1 13 13 ILE N N 15 121.1155 0.0516 . 1 . . . . . 13 ILE N . 27546 1 49 . 1 1 14 14 GLN H H 1 7.6998 0.0003 . 1 . . . . . 14 GLN H . 27546 1 50 . 1 1 14 14 GLN CA C 13 58.1037 0.0490 . 1 . . . . . 14 GLN CA . 27546 1 51 . 1 1 14 14 GLN CB C 13 29.8767 0.0190 . 1 . . . . . 14 GLN CB . 27546 1 52 . 1 1 14 14 GLN N N 15 114.1160 0.0101 . 1 . . . . . 14 GLN N . 27546 1 53 . 1 1 15 15 HIS H H 1 7.7286 0.0007 . 1 . . . . . 15 HIS H . 27546 1 54 . 1 1 15 15 HIS CA C 13 54.8615 0.0189 . 1 . . . . . 15 HIS CA . 27546 1 55 . 1 1 15 15 HIS CB C 13 30.7899 0.0850 . 1 . . . . . 15 HIS CB . 27546 1 56 . 1 1 15 15 HIS N N 15 106.0338 0.0066 . 1 . . . . . 15 HIS N . 27546 1 57 . 1 1 16 16 ILE H H 1 8.3772 0.0026 . 1 . . . . . 16 ILE H . 27546 1 58 . 1 1 16 16 ILE CA C 13 60.0591 0.0616 . 1 . . . . . 16 ILE CA . 27546 1 59 . 1 1 16 16 ILE CB C 13 35.7846 0.0324 . 1 . . . . . 16 ILE CB . 27546 1 60 . 1 1 16 16 ILE N N 15 120.7954 0.0218 . 1 . . . . . 16 ILE N . 27546 1 61 . 1 1 17 17 GLN H H 1 8.6247 0.0011 . 1 . . . . . 17 GLN H . 27546 1 62 . 1 1 17 17 GLN CA C 13 53.4634 0.0352 . 1 . . . . . 17 GLN CA . 27546 1 63 . 1 1 17 17 GLN CB C 13 33.2368 0.0190 . 1 . . . . . 17 GLN CB . 27546 1 64 . 1 1 17 17 GLN N N 15 132.0521 0.0091 . 1 . . . . . 17 GLN N . 27546 1 65 . 1 1 18 18 THR H H 1 9.0592 0.0006 . 1 . . . . . 18 THR H . 27546 1 66 . 1 1 18 18 THR CA C 13 67.6702 0.0409 . 1 . . . . . 18 THR CA . 27546 1 67 . 1 1 18 18 THR CB C 13 68.9617 0.0080 . 1 . . . . . 18 THR CB . 27546 1 68 . 1 1 18 18 THR N N 15 123.7082 0.0210 . 1 . . . . . 18 THR N . 27546 1 69 . 1 1 19 19 THR H H 1 7.6056 0.0012 . 1 . . . . . 19 THR H . 27546 1 70 . 1 1 19 19 THR CA C 13 59.0510 . . 1 . . . . . 19 THR CA . 27546 1 71 . 1 1 19 19 THR CB C 13 69.9882 . . 1 . . . . . 19 THR CB . 27546 1 72 . 1 1 19 19 THR N N 15 115.2627 0.0124 . 1 . . . . . 19 THR N . 27546 1 73 . 1 1 20 20 PRO CA C 13 63.8388 0.0418 . 1 . . . . . 20 PRO CA . 27546 1 74 . 1 1 20 20 PRO CB C 13 32.0374 0.0012 . 1 . . . . . 20 PRO CB . 27546 1 75 . 1 1 21 21 LEU H H 1 7.2992 0.0024 . 1 . . . . . 21 LEU H . 27546 1 76 . 1 1 21 21 LEU CA C 13 52.2194 0.0119 . 1 . . . . . 21 LEU CA . 27546 1 77 . 1 1 21 21 LEU CB C 13 46.1493 0.0188 . 1 . . . . . 21 LEU CB . 27546 1 78 . 1 1 21 21 LEU N N 15 123.6000 0.0111 . 1 . . . . . 21 LEU N . 27546 1 79 . 1 1 22 22 ARG H H 1 8.5552 0.0010 . 1 . . . . . 22 ARG H . 27546 1 80 . 1 1 22 22 ARG CA C 13 56.3018 0.0333 . 1 . . . . . 22 ARG CA . 27546 1 81 . 1 1 22 22 ARG CB C 13 30.2392 0.0050 . 1 . . . . . 22 ARG CB . 27546 1 82 . 1 1 22 22 ARG N N 15 121.2015 0.0113 . 1 . . . . . 22 ARG N . 27546 1 83 . 1 1 23 23 CYS H H 1 8.6989 0.0022 . 1 . . . . . 23 CYS H . 27546 1 84 . 1 1 23 23 CYS CA C 13 61.7867 0.0565 . 1 . . . . . 23 CYS CA . 27546 1 85 . 1 1 23 23 CYS CB C 13 41.9758 0.0258 . 1 . . . . . 23 CYS CB . 27546 1 86 . 1 1 23 23 CYS N N 15 121.9073 0.0176 . 1 . . . . . 23 CYS N . 27546 1 87 . 1 1 24 24 THR H H 1 9.1326 0.0020 . 1 . . . . . 24 THR H . 27546 1 88 . 1 1 24 24 THR CA C 13 67.6869 0.0554 . 1 . . . . . 24 THR CA . 27546 1 89 . 1 1 24 24 THR CB C 13 68.7037 0.0685 . 1 . . . . . 24 THR CB . 27546 1 90 . 1 1 24 24 THR N N 15 116.6340 0.0137 . 1 . . . . . 24 THR N . 27546 1 91 . 1 1 25 25 ASN H H 1 7.0820 0.0012 . 1 . . . . . 25 ASN H . 27546 1 92 . 1 1 25 25 ASN CA C 13 55.9711 0.0041 . 1 . . . . . 25 ASN CA . 27546 1 93 . 1 1 25 25 ASN CB C 13 38.5117 0.0164 . 1 . . . . . 25 ASN CB . 27546 1 94 . 1 1 25 25 ASN N N 15 116.2095 0.0120 . 1 . . . . . 25 ASN N . 27546 1 95 . 1 1 26 26 ALA H H 1 8.3301 0.0015 . 1 . . . . . 26 ALA H . 27546 1 96 . 1 1 26 26 ALA CA C 13 54.5419 0.0459 . 1 . . . . . 26 ALA CA . 27546 1 97 . 1 1 26 26 ALA CB C 13 20.5856 0.0074 . 1 . . . . . 26 ALA CB . 27546 1 98 . 1 1 26 26 ALA N N 15 122.1019 0.0195 . 1 . . . . . 26 ALA N . 27546 1 99 . 1 1 27 27 MET H H 1 8.5070 0.0006 . 1 . . . . . 27 MET H . 27546 1 100 . 1 1 27 27 MET CA C 13 54.5896 0.0370 . 1 . . . . . 27 MET CA . 27546 1 101 . 1 1 27 27 MET CB C 13 29.8298 0.0602 . 1 . . . . . 27 MET CB . 27546 1 102 . 1 1 27 27 MET N N 15 112.1082 0.0244 . 1 . . . . . 27 MET N . 27546 1 103 . 1 1 28 28 ARG H H 1 7.3080 0.0007 . 1 . . . . . 28 ARG H . 27546 1 104 . 1 1 28 28 ARG CA C 13 59.8754 0.0360 . 1 . . . . . 28 ARG CA . 27546 1 105 . 1 1 28 28 ARG CB C 13 29.8402 0.0144 . 1 . . . . . 28 ARG CB . 27546 1 106 . 1 1 28 28 ARG N N 15 120.0348 0.0083 . 1 . . . . . 28 ARG N . 27546 1 107 . 1 1 29 29 ALA H H 1 7.3650 0.0005 . 1 . . . . . 29 ALA H . 27546 1 108 . 1 1 29 29 ALA CA C 13 54.4170 0.0174 . 1 . . . . . 29 ALA CA . 27546 1 109 . 1 1 29 29 ALA CB C 13 19.0045 0.0097 . 1 . . . . . 29 ALA CB . 27546 1 110 . 1 1 29 29 ALA N N 15 118.4345 0.0118 . 1 . . . . . 29 ALA N . 27546 1 111 . 1 1 30 30 ILE H H 1 6.9047 0.0007 . 1 . . . . . 30 ILE H . 27546 1 112 . 1 1 30 30 ILE CA C 13 63.1799 0.0198 . 1 . . . . . 30 ILE CA . 27546 1 113 . 1 1 30 30 ILE CB C 13 39.9237 0.0401 . 1 . . . . . 30 ILE CB . 27546 1 114 . 1 1 30 30 ILE N N 15 114.9729 0.0117 . 1 . . . . . 30 ILE N . 27546 1 115 . 1 1 31 31 ASN H H 1 8.5368 0.0010 . 1 . . . . . 31 ASN H . 27546 1 116 . 1 1 31 31 ASN CA C 13 55.0546 0.0345 . 1 . . . . . 31 ASN CA . 27546 1 117 . 1 1 31 31 ASN CB C 13 37.8585 0.0103 . 1 . . . . . 31 ASN CB . 27546 1 118 . 1 1 31 31 ASN N N 15 118.1827 0.0077 . 1 . . . . . 31 ASN N . 27546 1 119 . 1 1 32 32 LYS H H 1 7.3374 0.0010 . 1 . . . . . 32 LYS H . 27546 1 120 . 1 1 32 32 LYS CA C 13 58.5156 0.0001 . 1 . . . . . 32 LYS CA . 27546 1 121 . 1 1 32 32 LYS CB C 13 31.9994 0.0046 . 1 . . . . . 32 LYS CB . 27546 1 122 . 1 1 32 32 LYS N N 15 118.7883 0.0082 . 1 . . . . . 32 LYS N . 27546 1 123 . 1 1 33 33 TYR H H 1 7.3551 0.0008 . 1 . . . . . 33 TYR H . 27546 1 124 . 1 1 33 33 TYR CA C 13 58.3776 0.0553 . 1 . . . . . 33 TYR CA . 27546 1 125 . 1 1 33 33 TYR CB C 13 38.7674 0.0226 . 1 . . . . . 33 TYR CB . 27546 1 126 . 1 1 33 33 TYR N N 15 115.8111 0.0039 . 1 . . . . . 33 TYR N . 27546 1 127 . 1 1 34 34 GLN H H 1 7.7640 0.0008 . 1 . . . . . 34 GLN H . 27546 1 128 . 1 1 34 34 GLN CA C 13 54.1114 . . 1 . . . . . 34 GLN CA . 27546 1 129 . 1 1 34 34 GLN CB C 13 31.6887 . . 1 . . . . . 34 GLN CB . 27546 1 130 . 1 1 34 34 GLN N N 15 116.7552 0.0163 . 1 . . . . . 34 GLN N . 27546 1 131 . 1 1 35 35 HIS CA C 13 56.6248 0.0211 . 1 . . . . . 35 HIS CA . 27546 1 132 . 1 1 35 35 HIS CB C 13 29.1278 0.0136 . 1 . . . . . 35 HIS CB . 27546 1 133 . 1 1 36 36 ARG H H 1 7.7301 0.0007 . 1 . . . . . 36 ARG H . 27546 1 134 . 1 1 36 36 ARG CA C 13 54.4032 0.0425 . 1 . . . . . 36 ARG CA . 27546 1 135 . 1 1 36 36 ARG CB C 13 32.9566 0.0092 . 1 . . . . . 36 ARG CB . 27546 1 136 . 1 1 36 36 ARG N N 15 116.3233 0.0235 . 1 . . . . . 36 ARG N . 27546 1 137 . 1 1 37 37 CYS H H 1 8.4279 0.0006 . 1 . . . . . 37 CYS H . 27546 1 138 . 1 1 37 37 CYS CA C 13 55.0569 0.0356 . 1 . . . . . 37 CYS CA . 27546 1 139 . 1 1 37 37 CYS CB C 13 41.7328 0.0264 . 1 . . . . . 37 CYS CB . 27546 1 140 . 1 1 37 37 CYS N N 15 119.4216 0.0203 . 1 . . . . . 37 CYS N . 27546 1 141 . 1 1 38 38 LYS H H 1 9.0076 0.0007 . 1 . . . . . 38 LYS H . 27546 1 142 . 1 1 38 38 LYS CA C 13 57.3939 0.0230 . 1 . . . . . 38 LYS CA . 27546 1 143 . 1 1 38 38 LYS CB C 13 33.0120 0.0113 . 1 . . . . . 38 LYS CB . 27546 1 144 . 1 1 38 38 LYS N N 15 124.5013 0.0169 . 1 . . . . . 38 LYS N . 27546 1 145 . 1 1 39 39 ASN H H 1 9.2132 0.0013 . 1 . . . . . 39 ASN H . 27546 1 146 . 1 1 39 39 ASN CA C 13 57.1802 0.0701 . 1 . . . . . 39 ASN CA . 27546 1 147 . 1 1 39 39 ASN CB C 13 38.6186 0.0157 . 1 . . . . . 39 ASN CB . 27546 1 148 . 1 1 39 39 ASN N N 15 125.5900 0.0220 . 1 . . . . . 39 ASN N . 27546 1 149 . 1 1 40 40 GLN H H 1 7.7681 0.0006 . 1 . . . . . 40 GLN H . 27546 1 150 . 1 1 40 40 GLN CA C 13 54.3793 0.0536 . 1 . . . . . 40 GLN CA . 27546 1 151 . 1 1 40 40 GLN CB C 13 32.1876 0.0248 . 1 . . . . . 40 GLN CB . 27546 1 152 . 1 1 40 40 GLN N N 15 115.5553 0.0043 . 1 . . . . . 40 GLN N . 27546 1 153 . 1 1 41 41 ASN H H 1 8.4456 0.0013 . 1 . . . . . 41 ASN H . 27546 1 154 . 1 1 41 41 ASN CA C 13 54.3626 0.0419 . 1 . . . . . 41 ASN CA . 27546 1 155 . 1 1 41 41 ASN CB C 13 44.0720 0.0301 . 1 . . . . . 41 ASN CB . 27546 1 156 . 1 1 41 41 ASN N N 15 116.5937 0.0096 . 1 . . . . . 41 ASN N . 27546 1 157 . 1 1 42 42 THR H H 1 7.5471 0.0016 . 1 . . . . . 42 THR H . 27546 1 158 . 1 1 42 42 THR CA C 13 61.7790 0.0771 . 1 . . . . . 42 THR CA . 27546 1 159 . 1 1 42 42 THR CB C 13 69.9699 0.0471 . 1 . . . . . 42 THR CB . 27546 1 160 . 1 1 42 42 THR N N 15 121.2941 0.0218 . 1 . . . . . 42 THR N . 27546 1 161 . 1 1 43 43 PHE H H 1 9.2918 0.0017 . 1 . . . . . 43 PHE H . 27546 1 162 . 1 1 43 43 PHE CA C 13 56.6921 0.0177 . 1 . . . . . 43 PHE CA . 27546 1 163 . 1 1 43 43 PHE CB C 13 41.7871 0.0174 . 1 . . . . . 43 PHE CB . 27546 1 164 . 1 1 43 43 PHE N N 15 125.6633 0.0214 . 1 . . . . . 43 PHE N . 27546 1 165 . 1 1 44 44 LEU H H 1 9.1973 0.0014 . 1 . . . . . 44 LEU H . 27546 1 166 . 1 1 44 44 LEU CA C 13 53.7438 0.0117 . 1 . . . . . 44 LEU CA . 27546 1 167 . 1 1 44 44 LEU CB C 13 43.7444 0.0116 . 1 . . . . . 44 LEU CB . 27546 1 168 . 1 1 44 44 LEU N N 15 120.7478 0.0059 . 1 . . . . . 44 LEU N . 27546 1 169 . 1 1 45 45 HIS H H 1 8.9023 0.0009 . 1 . . . . . 45 HIS H . 27546 1 170 . 1 1 45 45 HIS CA C 13 53.0120 0.0688 . 1 . . . . . 45 HIS CA . 27546 1 171 . 1 1 45 45 HIS CB C 13 25.2454 0.0183 . 1 . . . . . 45 HIS CB . 27546 1 172 . 1 1 45 45 HIS N N 15 125.6462 0.0163 . 1 . . . . . 45 HIS N . 27546 1 173 . 1 1 46 46 THR H H 1 7.0432 0.0006 . 1 . . . . . 46 THR H . 27546 1 174 . 1 1 46 46 THR CA C 13 58.5861 0.0338 . 1 . . . . . 46 THR CA . 27546 1 175 . 1 1 46 46 THR CB C 13 68.5656 0.0342 . 1 . . . . . 46 THR CB . 27546 1 176 . 1 1 46 46 THR N N 15 115.9601 0.0162 . 1 . . . . . 46 THR N . 27546 1 177 . 1 1 47 47 THR H H 1 8.2149 0.0015 . 1 . . . . . 47 THR H . 27546 1 178 . 1 1 47 47 THR CA C 13 59.3232 0.0092 . 1 . . . . . 47 THR CA . 27546 1 179 . 1 1 47 47 THR CB C 13 71.6460 0.0299 . 1 . . . . . 47 THR CB . 27546 1 180 . 1 1 47 47 THR N N 15 110.3546 0.0212 . 1 . . . . . 47 THR N . 27546 1 181 . 1 1 48 48 PHE H H 1 9.3518 0.0006 . 1 . . . . . 48 PHE H . 27546 1 182 . 1 1 48 48 PHE CA C 13 62.8308 0.0437 . 1 . . . . . 48 PHE CA . 27546 1 183 . 1 1 48 48 PHE CB C 13 39.4175 0.0057 . 1 . . . . . 48 PHE CB . 27546 1 184 . 1 1 48 48 PHE N N 15 122.7253 0.0267 . 1 . . . . . 48 PHE N . 27546 1 185 . 1 1 49 49 ALA H H 1 8.6629 0.0004 . 1 . . . . . 49 ALA H . 27546 1 186 . 1 1 49 49 ALA CA C 13 55.1931 0.0258 . 1 . . . . . 49 ALA CA . 27546 1 187 . 1 1 49 49 ALA CB C 13 18.2904 0.0194 . 1 . . . . . 49 ALA CB . 27546 1 188 . 1 1 49 49 ALA N N 15 118.5614 0.0122 . 1 . . . . . 49 ALA N . 27546 1 189 . 1 1 50 50 ALA H H 1 7.8497 0.0016 . 1 . . . . . 50 ALA H . 27546 1 190 . 1 1 50 50 ALA CA C 13 55.2071 0.0318 . 1 . . . . . 50 ALA CA . 27546 1 191 . 1 1 50 50 ALA CB C 13 18.2263 0.0349 . 1 . . . . . 50 ALA CB . 27546 1 192 . 1 1 50 50 ALA N N 15 121.2001 0.0230 . 1 . . . . . 50 ALA N . 27546 1 193 . 1 1 51 51 VAL H H 1 7.5260 0.0005 . 1 . . . . . 51 VAL H . 27546 1 194 . 1 1 51 51 VAL CA C 13 65.1144 0.0086 . 1 . . . . . 51 VAL CA . 27546 1 195 . 1 1 51 51 VAL CB C 13 31.1945 0.0047 . 1 . . . . . 51 VAL CB . 27546 1 196 . 1 1 51 51 VAL N N 15 120.2813 0.0129 . 1 . . . . . 51 VAL N . 27546 1 197 . 1 1 52 52 VAL H H 1 8.0970 0.0016 . 1 . . . . . 52 VAL H . 27546 1 198 . 1 1 52 52 VAL CA C 13 67.4250 0.0584 . 1 . . . . . 52 VAL CA . 27546 1 199 . 1 1 52 52 VAL CB C 13 30.6628 0.0619 . 1 . . . . . 52 VAL CB . 27546 1 200 . 1 1 52 52 VAL N N 15 119.9333 0.0176 . 1 . . . . . 52 VAL N . 27546 1 201 . 1 1 53 53 ASN H H 1 7.5050 0.0009 . 1 . . . . . 53 ASN H . 27546 1 202 . 1 1 53 53 ASN CA C 13 56.7734 0.0664 . 1 . . . . . 53 ASN CA . 27546 1 203 . 1 1 53 53 ASN CB C 13 38.3267 0.1655 . 1 . . . . . 53 ASN CB . 27546 1 204 . 1 1 53 53 ASN N N 15 117.5371 0.0049 . 1 . . . . . 53 ASN N . 27546 1 205 . 1 1 54 54 VAL H H 1 7.4043 0.0007 . 1 . . . . . 54 VAL H . 27546 1 206 . 1 1 54 54 VAL CA C 13 66.7150 0.0274 . 1 . . . . . 54 VAL CA . 27546 1 207 . 1 1 54 54 VAL CB C 13 31.0457 0.0853 . 1 . . . . . 54 VAL CB . 27546 1 208 . 1 1 54 54 VAL N N 15 124.9921 0.0032 . 1 . . . . . 54 VAL N . 27546 1 209 . 1 1 55 55 CYS H H 1 7.7920 0.0037 . 1 . . . . . 55 CYS H . 27546 1 210 . 1 1 55 55 CYS CA C 13 55.2832 0.0474 . 1 . . . . . 55 CYS CA . 27546 1 211 . 1 1 55 55 CYS CB C 13 38.7605 0.0393 . 1 . . . . . 55 CYS CB . 27546 1 212 . 1 1 55 55 CYS N N 15 115.4830 0.0217 . 1 . . . . . 55 CYS N . 27546 1 213 . 1 1 56 56 GLY H H 1 7.2668 0.0012 . 1 . . . . . 56 GLY H . 27546 1 214 . 1 1 56 56 GLY CA C 13 45.0030 0.0173 . 1 . . . . . 56 GLY CA . 27546 1 215 . 1 1 56 56 GLY N N 15 103.8114 0.0175 . 1 . . . . . 56 GLY N . 27546 1 216 . 1 1 57 57 ASN H H 1 7.8310 0.0007 . 1 . . . . . 57 ASN H . 27546 1 217 . 1 1 57 57 ASN CA C 13 51.7688 0.0233 . 1 . . . . . 57 ASN CA . 27546 1 218 . 1 1 57 57 ASN CB C 13 37.9559 0.0172 . 1 . . . . . 57 ASN CB . 27546 1 219 . 1 1 57 57 ASN N N 15 120.5497 0.0255 . 1 . . . . . 57 ASN N . 27546 1 220 . 1 1 58 58 THR H H 1 7.9454 0.0009 . 1 . . . . . 58 THR H . 27546 1 221 . 1 1 58 58 THR CA C 13 64.5550 0.0291 . 1 . . . . . 58 THR CA . 27546 1 222 . 1 1 58 58 THR CB C 13 69.8762 0.0185 . 1 . . . . . 58 THR CB . 27546 1 223 . 1 1 58 58 THR N N 15 115.2200 0.0166 . 1 . . . . . 58 THR N . 27546 1 224 . 1 1 59 59 ASN H H 1 8.4307 0.0010 . 1 . . . . . 59 ASN H . 27546 1 225 . 1 1 59 59 ASN CA C 13 54.2806 . . 1 . . . . . 59 ASN CA . 27546 1 226 . 1 1 59 59 ASN CB C 13 37.9298 0.0476 . 1 . . . . . 59 ASN CB . 27546 1 227 . 1 1 59 59 ASN N N 15 123.8792 0.0396 . 1 . . . . . 59 ASN N . 27546 1 228 . 1 1 60 60 ILE H H 1 8.4697 0.0028 . 1 . . . . . 60 ILE H . 27546 1 229 . 1 1 60 60 ILE CA C 13 58.9692 0.0222 . 1 . . . . . 60 ILE CA . 27546 1 230 . 1 1 60 60 ILE CB C 13 43.0206 0.0392 . 1 . . . . . 60 ILE CB . 27546 1 231 . 1 1 60 60 ILE N N 15 116.6225 0.0337 . 1 . . . . . 60 ILE N . 27546 1 232 . 1 1 61 61 THR H H 1 8.0959 0.0014 . 1 . . . . . 61 THR H . 27546 1 233 . 1 1 61 61 THR CA C 13 63.4163 0.0478 . 1 . . . . . 61 THR CA . 27546 1 234 . 1 1 61 61 THR CB C 13 69.6251 0.0090 . 1 . . . . . 61 THR CB . 27546 1 235 . 1 1 61 61 THR N N 15 116.8842 0.0111 . 1 . . . . . 61 THR N . 27546 1 236 . 1 1 62 62 CYS H H 1 8.5465 0.0011 . 1 . . . . . 62 CYS H . 27546 1 237 . 1 1 62 62 CYS CA C 13 53.0945 . . 1 . . . . . 62 CYS CA . 27546 1 238 . 1 1 62 62 CYS CB C 13 40.8792 . . 1 . . . . . 62 CYS CB . 27546 1 239 . 1 1 62 62 CYS N N 15 127.5718 0.0135 . 1 . . . . . 62 CYS N . 27546 1 240 . 1 1 63 63 PRO CA C 13 65.4524 0.0684 . 1 . . . . . 63 PRO CA . 27546 1 241 . 1 1 63 63 PRO CB C 13 32.6696 0.0096 . 1 . . . . . 63 PRO CB . 27546 1 242 . 1 1 64 64 ARG H H 1 10.3317 0.0041 . 1 . . . . . 64 ARG H . 27546 1 243 . 1 1 64 64 ARG CA C 13 55.2944 0.0479 . 1 . . . . . 64 ARG CA . 27546 1 244 . 1 1 64 64 ARG CB C 13 28.9111 0.0059 . 1 . . . . . 64 ARG CB . 27546 1 245 . 1 1 64 64 ARG N N 15 115.5600 0.0097 . 1 . . . . . 64 ARG N . 27546 1 246 . 1 1 65 65 ASN H H 1 7.4734 0.0012 . 1 . . . . . 65 ASN H . 27546 1 247 . 1 1 65 65 ASN CA C 13 53.0600 0.0613 . 1 . . . . . 65 ASN CA . 27546 1 248 . 1 1 65 65 ASN CB C 13 38.3254 0.0623 . 1 . . . . . 65 ASN CB . 27546 1 249 . 1 1 65 65 ASN N N 15 117.6446 0.0113 . 1 . . . . . 65 ASN N . 27546 1 250 . 1 1 66 66 ALA H H 1 8.4548 0.0030 . 1 . . . . . 66 ALA H . 27546 1 251 . 1 1 66 66 ALA CA C 13 54.2621 0.0329 . 1 . . . . . 66 ALA CA . 27546 1 252 . 1 1 66 66 ALA CB C 13 18.2093 0.0200 . 1 . . . . . 66 ALA CB . 27546 1 253 . 1 1 66 66 ALA N N 15 124.3350 0.0720 . 1 . . . . . 66 ALA N . 27546 1 254 . 1 1 67 67 SER H H 1 7.9062 0.0005 . 1 . . . . . 67 SER H . 27546 1 255 . 1 1 67 67 SER CA C 13 59.6053 0.0116 . 1 . . . . . 67 SER CA . 27546 1 256 . 1 1 67 67 SER CB C 13 63.4654 0.0207 . 1 . . . . . 67 SER CB . 27546 1 257 . 1 1 67 67 SER N N 15 112.1272 0.0278 . 1 . . . . . 67 SER N . 27546 1 258 . 1 1 68 68 LEU H H 1 8.1194 0.0007 . 1 . . . . . 68 LEU H . 27546 1 259 . 1 1 68 68 LEU CA C 13 54.1192 0.0634 . 1 . . . . . 68 LEU CA . 27546 1 260 . 1 1 68 68 LEU CB C 13 44.5406 0.0503 . 1 . . . . . 68 LEU CB . 27546 1 261 . 1 1 68 68 LEU N N 15 123.2543 0.0362 . 1 . . . . . 68 LEU N . 27546 1 262 . 1 1 69 69 ASN H H 1 8.4498 0.0048 . 1 . . . . . 69 ASN H . 27546 1 263 . 1 1 69 69 ASN CA C 13 51.9484 0.0284 . 1 . . . . . 69 ASN CA . 27546 1 264 . 1 1 69 69 ASN CB C 13 42.3261 0.0227 . 1 . . . . . 69 ASN CB . 27546 1 265 . 1 1 69 69 ASN N N 15 119.1026 0.0198 . 1 . . . . . 69 ASN N . 27546 1 266 . 1 1 70 70 ASN H H 1 8.3832 0.0041 . 1 . . . . . 70 ASN H . 27546 1 267 . 1 1 70 70 ASN CA C 13 52.0416 0.0257 . 1 . . . . . 70 ASN CA . 27546 1 268 . 1 1 70 70 ASN CB C 13 36.8693 0.0147 . 1 . . . . . 70 ASN CB . 27546 1 269 . 1 1 70 70 ASN N N 15 117.1218 0.0317 . 1 . . . . . 70 ASN N . 27546 1 270 . 1 1 71 71 CYS H H 1 7.3709 0.0022 . 1 . . . . . 71 CYS H . 27546 1 271 . 1 1 71 71 CYS CA C 13 60.2866 0.1093 . 1 . . . . . 71 CYS CA . 27546 1 272 . 1 1 71 71 CYS CB C 13 47.2124 0.0155 . 1 . . . . . 71 CYS CB . 27546 1 273 . 1 1 71 71 CYS N N 15 115.0006 0.0107 . 1 . . . . . 71 CYS N . 27546 1 274 . 1 1 72 72 HIS H H 1 8.5306 0.0008 . 1 . . . . . 72 HIS H . 27546 1 275 . 1 1 72 72 HIS CA C 13 55.4190 0.0301 . 1 . . . . . 72 HIS CA . 27546 1 276 . 1 1 72 72 HIS CB C 13 32.6213 0.0280 . 1 . . . . . 72 HIS CB . 27546 1 277 . 1 1 72 72 HIS N N 15 116.1842 0.0292 . 1 . . . . . 72 HIS N . 27546 1 278 . 1 1 73 73 HIS H H 1 9.4919 0.0012 . 1 . . . . . 73 HIS H . 27546 1 279 . 1 1 73 73 HIS CA C 13 56.2991 0.0707 . 1 . . . . . 73 HIS CA . 27546 1 280 . 1 1 73 73 HIS CB C 13 33.4579 0.0295 . 1 . . . . . 73 HIS CB . 27546 1 281 . 1 1 73 73 HIS N N 15 127.8599 0.0121 . 1 . . . . . 73 HIS N . 27546 1 282 . 1 1 74 74 SER H H 1 8.6544 0.0016 . 1 . . . . . 74 SER H . 27546 1 283 . 1 1 74 74 SER CA C 13 61.6523 0.0201 . 1 . . . . . 74 SER CA . 27546 1 284 . 1 1 74 74 SER CB C 13 62.8042 0.0956 . 1 . . . . . 74 SER CB . 27546 1 285 . 1 1 74 74 SER N N 15 120.4001 0.0307 . 1 . . . . . 74 SER N . 27546 1 286 . 1 1 75 75 ARG H H 1 10.8575 0.0009 . 1 . . . . . 75 ARG H . 27546 1 287 . 1 1 75 75 ARG CA C 13 59.9870 0.0562 . 1 . . . . . 75 ARG CA . 27546 1 288 . 1 1 75 75 ARG CB C 13 28.8963 0.0110 . 1 . . . . . 75 ARG CB . 27546 1 289 . 1 1 75 75 ARG N N 15 123.6458 0.0075 . 1 . . . . . 75 ARG N . 27546 1 290 . 1 1 76 76 VAL H H 1 8.3533 0.0021 . 1 . . . . . 76 VAL H . 27546 1 291 . 1 1 76 76 VAL CA C 13 59.8345 0.0409 . 1 . . . . . 76 VAL CA . 27546 1 292 . 1 1 76 76 VAL CB C 13 34.9914 0.0086 . 1 . . . . . 76 VAL CB . 27546 1 293 . 1 1 76 76 VAL N N 15 115.9697 0.0249 . 1 . . . . . 76 VAL N . 27546 1 294 . 1 1 77 77 GLN H H 1 8.4232 0.0003 . 1 . . . . . 77 GLN H . 27546 1 295 . 1 1 77 77 GLN CA C 13 55.1575 0.0613 . 1 . . . . . 77 GLN CA . 27546 1 296 . 1 1 77 77 GLN CB C 13 29.5233 0.0567 . 1 . . . . . 77 GLN CB . 27546 1 297 . 1 1 77 77 GLN N N 15 123.3246 0.0050 . 1 . . . . . 77 GLN N . 27546 1 298 . 1 1 78 78 VAL H H 1 8.7576 0.0014 . 1 . . . . . 78 VAL H . 27546 1 299 . 1 1 78 78 VAL CA C 13 57.7066 0.0766 . 1 . . . . . 78 VAL CA . 27546 1 300 . 1 1 78 78 VAL CB C 13 33.6708 0.1925 . 1 . . . . . 78 VAL CB . 27546 1 301 . 1 1 78 78 VAL N N 15 118.6297 0.0211 . 1 . . . . . 78 VAL N . 27546 1 302 . 1 1 79 79 PRO CA C 13 62.0376 0.0255 . 1 . . . . . 79 PRO CA . 27546 1 303 . 1 1 79 79 PRO CB C 13 31.7406 0.0050 . 1 . . . . . 79 PRO CB . 27546 1 304 . 1 1 80 80 LEU H H 1 9.2390 0.0013 . 1 . . . . . 80 LEU H . 27546 1 305 . 1 1 80 80 LEU CA C 13 54.1263 0.0199 . 1 . . . . . 80 LEU CA . 27546 1 306 . 1 1 80 80 LEU CB C 13 45.9985 0.0273 . 1 . . . . . 80 LEU CB . 27546 1 307 . 1 1 80 80 LEU N N 15 119.5912 0.0131 . 1 . . . . . 80 LEU N . 27546 1 308 . 1 1 81 81 THR H H 1 8.8748 0.0012 . 1 . . . . . 81 THR H . 27546 1 309 . 1 1 81 81 THR CA C 13 62.5532 0.0236 . 1 . . . . . 81 THR CA . 27546 1 310 . 1 1 81 81 THR CB C 13 73.1134 0.0063 . 1 . . . . . 81 THR CB . 27546 1 311 . 1 1 81 81 THR N N 15 118.1216 0.0188 . 1 . . . . . 81 THR N . 27546 1 312 . 1 1 82 82 TYR H H 1 9.4258 0.0008 . 1 . . . . . 82 TYR H . 27546 1 313 . 1 1 82 82 TYR CA C 13 56.1130 0.0373 . 1 . . . . . 82 TYR CA . 27546 1 314 . 1 1 82 82 TYR CB C 13 39.7034 0.0039 . 1 . . . . . 82 TYR CB . 27546 1 315 . 1 1 82 82 TYR N N 15 125.3455 0.0214 . 1 . . . . . 82 TYR N . 27546 1 316 . 1 1 83 83 CYS H H 1 9.0492 0.0015 . 1 . . . . . 83 CYS H . 27546 1 317 . 1 1 83 83 CYS CA C 13 51.6740 0.0178 . 1 . . . . . 83 CYS CA . 27546 1 318 . 1 1 83 83 CYS CB C 13 38.2148 0.0080 . 1 . . . . . 83 CYS CB . 27546 1 319 . 1 1 83 83 CYS N N 15 121.6881 0.0165 . 1 . . . . . 83 CYS N . 27546 1 320 . 1 1 84 84 ASN H H 1 8.6280 0.0020 . 1 . . . . . 84 ASN H . 27546 1 321 . 1 1 84 84 ASN CA C 13 52.8549 0.0175 . 1 . . . . . 84 ASN CA . 27546 1 322 . 1 1 84 84 ASN CB C 13 42.2088 0.0170 . 1 . . . . . 84 ASN CB . 27546 1 323 . 1 1 84 84 ASN N N 15 121.9403 0.0122 . 1 . . . . . 84 ASN N . 27546 1 324 . 1 1 85 85 LEU H H 1 8.7547 0.0004 . 1 . . . . . 85 LEU H . 27546 1 325 . 1 1 85 85 LEU CA C 13 56.3334 0.0473 . 1 . . . . . 85 LEU CA . 27546 1 326 . 1 1 85 85 LEU CB C 13 42.9088 0.0690 . 1 . . . . . 85 LEU CB . 27546 1 327 . 1 1 85 85 LEU N N 15 128.6971 0.0064 . 1 . . . . . 85 LEU N . 27546 1 328 . 1 1 86 86 THR H H 1 8.7390 0.0013 . 1 . . . . . 86 THR H . 27546 1 329 . 1 1 86 86 THR CA C 13 60.7067 0.0182 . 1 . . . . . 86 THR CA . 27546 1 330 . 1 1 86 86 THR CB C 13 70.0431 0.0505 . 1 . . . . . 86 THR CB . 27546 1 331 . 1 1 86 86 THR N N 15 120.8524 0.0217 . 1 . . . . . 86 THR N . 27546 1 332 . 1 1 87 87 GLY H H 1 7.7448 0.0008 . 1 . . . . . 87 GLY H . 27546 1 333 . 1 1 87 87 GLY CA C 13 44.2678 . . 1 . . . . . 87 GLY CA . 27546 1 334 . 1 1 87 87 GLY N N 15 111.3802 0.0119 . 1 . . . . . 87 GLY N . 27546 1 335 . 1 1 89 89 PRO CA C 13 63.5132 0.0372 . 1 . . . . . 89 PRO CA . 27546 1 336 . 1 1 89 89 PRO CB C 13 30.3625 0.0175 . 1 . . . . . 89 PRO CB . 27546 1 337 . 1 1 90 90 THR H H 1 7.6784 0.0007 . 1 . . . . . 90 THR H . 27546 1 338 . 1 1 90 90 THR CA C 13 60.5166 . . 1 . . . . . 90 THR CA . 27546 1 339 . 1 1 90 90 THR CB C 13 69.4461 . . 1 . . . . . 90 THR CB . 27546 1 340 . 1 1 90 90 THR N N 15 114.8034 0.0207 . 1 . . . . . 90 THR N . 27546 1 341 . 1 1 91 91 ILE CA C 13 61.3926 0.0310 . 1 . . . . . 91 ILE CA . 27546 1 342 . 1 1 91 91 ILE CB C 13 39.1875 0.0106 . 1 . . . . . 91 ILE CB . 27546 1 343 . 1 1 92 92 THR H H 1 7.6157 0.0010 . 1 . . . . . 92 THR H . 27546 1 344 . 1 1 92 92 THR CA C 13 62.4955 0.0317 . 1 . . . . . 92 THR CA . 27546 1 345 . 1 1 92 92 THR CB C 13 69.2684 0.0195 . 1 . . . . . 92 THR CB . 27546 1 346 . 1 1 92 92 THR N N 15 111.5287 0.0095 . 1 . . . . . 92 THR N . 27546 1 347 . 1 1 93 93 ASN H H 1 8.1321 0.0011 . 1 . . . . . 93 ASN H . 27546 1 348 . 1 1 93 93 ASN CA C 13 53.1039 0.0281 . 1 . . . . . 93 ASN CA . 27546 1 349 . 1 1 93 93 ASN CB C 13 38.1498 0.0059 . 1 . . . . . 93 ASN CB . 27546 1 350 . 1 1 93 93 ASN N N 15 119.7170 0.0325 . 1 . . . . . 93 ASN N . 27546 1 351 . 1 1 94 94 CYS H H 1 8.3189 0.0013 . 1 . . . . . 94 CYS H . 27546 1 352 . 1 1 94 94 CYS CA C 13 54.8259 0.0079 . 1 . . . . . 94 CYS CA . 27546 1 353 . 1 1 94 94 CYS CB C 13 41.6452 0.0097 . 1 . . . . . 94 CYS CB . 27546 1 354 . 1 1 94 94 CYS N N 15 120.8605 0.0264 . 1 . . . . . 94 CYS N . 27546 1 355 . 1 1 95 95 VAL H H 1 8.6231 0.0006 . 1 . . . . . 95 VAL H . 27546 1 356 . 1 1 95 95 VAL CA C 13 62.7271 0.0447 . 1 . . . . . 95 VAL CA . 27546 1 357 . 1 1 95 95 VAL CB C 13 33.7961 0.0049 . 1 . . . . . 95 VAL CB . 27546 1 358 . 1 1 95 95 VAL N N 15 127.3764 0.0124 . 1 . . . . . 95 VAL N . 27546 1 359 . 1 1 96 96 TYR H H 1 7.9417 0.0012 . 1 . . . . . 96 TYR H . 27546 1 360 . 1 1 96 96 TYR CA C 13 57.1003 0.0292 . 1 . . . . . 96 TYR CA . 27546 1 361 . 1 1 96 96 TYR CB C 13 44.0539 0.0233 . 1 . . . . . 96 TYR CB . 27546 1 362 . 1 1 96 96 TYR N N 15 121.2415 0.0150 . 1 . . . . . 96 TYR N . 27546 1 363 . 1 1 97 97 SER H H 1 9.5151 0.0004 . 1 . . . . . 97 SER H . 27546 1 364 . 1 1 97 97 SER CA C 13 56.9648 0.0103 . 1 . . . . . 97 SER CA . 27546 1 365 . 1 1 97 97 SER CB C 13 65.2962 0.0443 . 1 . . . . . 97 SER CB . 27546 1 366 . 1 1 97 97 SER N N 15 118.1951 0.0077 . 1 . . . . . 97 SER N . 27546 1 367 . 1 1 98 98 SER H H 1 8.6942 0.0015 . 1 . . . . . 98 SER H . 27546 1 368 . 1 1 98 98 SER CA C 13 57.2403 0.0573 . 1 . . . . . 98 SER CA . 27546 1 369 . 1 1 98 98 SER CB C 13 66.3378 0.0378 . 1 . . . . . 98 SER CB . 27546 1 370 . 1 1 98 98 SER N N 15 116.8710 0.0087 . 1 . . . . . 98 SER N . 27546 1 371 . 1 1 99 99 THR H H 1 8.9331 0.0010 . 1 . . . . . 99 THR H . 27546 1 372 . 1 1 99 99 THR CA C 13 62.1653 0.0655 . 1 . . . . . 99 THR CA . 27546 1 373 . 1 1 99 99 THR CB C 13 72.0283 0.0518 . 1 . . . . . 99 THR CB . 27546 1 374 . 1 1 99 99 THR N N 15 120.6825 0.0129 . 1 . . . . . 99 THR N . 27546 1 375 . 1 1 100 100 GLN H H 1 8.9055 0.0003 . 1 . . . . . 100 GLN H . 27546 1 376 . 1 1 100 100 GLN CA C 13 55.2478 0.0597 . 1 . . . . . 100 GLN CA . 27546 1 377 . 1 1 100 100 GLN CB C 13 30.6957 0.0114 . 1 . . . . . 100 GLN CB . 27546 1 378 . 1 1 100 100 GLN N N 15 125.4921 0.0242 . 1 . . . . . 100 GLN N . 27546 1 379 . 1 1 101 101 ALA H H 1 8.5483 0.0014 . 1 . . . . . 101 ALA H . 27546 1 380 . 1 1 101 101 ALA CA C 13 51.6827 0.0227 . 1 . . . . . 101 ALA CA . 27546 1 381 . 1 1 101 101 ALA CB C 13 22.9999 0.0182 . 1 . . . . . 101 ALA CB . 27546 1 382 . 1 1 101 101 ALA N N 15 123.8319 0.0160 . 1 . . . . . 101 ALA N . 27546 1 383 . 1 1 102 102 ASN H H 1 8.3788 0.0016 . 1 . . . . . 102 ASN H . 27546 1 384 . 1 1 102 102 ASN CA C 13 52.6649 0.0781 . 1 . . . . . 102 ASN CA . 27546 1 385 . 1 1 102 102 ASN CB C 13 39.5725 0.0304 . 1 . . . . . 102 ASN CB . 27546 1 386 . 1 1 102 102 ASN N N 15 119.6344 0.0132 . 1 . . . . . 102 ASN N . 27546 1 387 . 1 1 103 103 MET H H 1 8.3081 0.0009 . 1 . . . . . 103 MET H . 27546 1 388 . 1 1 103 103 MET CA C 13 53.8917 0.0453 . 1 . . . . . 103 MET CA . 27546 1 389 . 1 1 103 103 MET CB C 13 37.9747 0.0165 . 1 . . . . . 103 MET CB . 27546 1 390 . 1 1 103 103 MET N N 15 119.0562 0.0171 . 1 . . . . . 103 MET N . 27546 1 391 . 1 1 104 104 PHE H H 1 8.6703 0.0013 . 1 . . . . . 104 PHE H . 27546 1 392 . 1 1 104 104 PHE CA C 13 57.7208 0.0375 . 1 . . . . . 104 PHE CA . 27546 1 393 . 1 1 104 104 PHE CB C 13 39.6619 0.0614 . 1 . . . . . 104 PHE CB . 27546 1 394 . 1 1 104 104 PHE N N 15 118.6947 0.0231 . 1 . . . . . 104 PHE N . 27546 1 395 . 1 1 105 105 TYR H H 1 8.3890 0.0011 . 1 . . . . . 105 TYR H . 27546 1 396 . 1 1 105 105 TYR CA C 13 55.5133 0.0421 . 1 . . . . . 105 TYR CA . 27546 1 397 . 1 1 105 105 TYR CB C 13 42.2894 0.0333 . 1 . . . . . 105 TYR CB . 27546 1 398 . 1 1 105 105 TYR N N 15 113.9282 0.0209 . 1 . . . . . 105 TYR N . 27546 1 399 . 1 1 106 106 VAL H H 1 8.3065 0.0021 . 1 . . . . . 106 VAL H . 27546 1 400 . 1 1 106 106 VAL CA C 13 60.4132 0.0294 . 1 . . . . . 106 VAL CA . 27546 1 401 . 1 1 106 106 VAL CB C 13 34.2097 0.0641 . 1 . . . . . 106 VAL CB . 27546 1 402 . 1 1 106 106 VAL N N 15 117.6898 0.0564 . 1 . . . . . 106 VAL N . 27546 1 403 . 1 1 107 107 VAL H H 1 8.7291 0.0033 . 1 . . . . . 107 VAL H . 27546 1 404 . 1 1 107 107 VAL CA C 13 58.0122 0.0422 . 1 . . . . . 107 VAL CA . 27546 1 405 . 1 1 107 107 VAL CB C 13 35.5231 0.0220 . 1 . . . . . 107 VAL CB . 27546 1 406 . 1 1 107 107 VAL N N 15 120.9226 0.0349 . 1 . . . . . 107 VAL N . 27546 1 407 . 1 1 108 108 ALA H H 1 9.0946 0.0027 . 1 . . . . . 108 ALA H . 27546 1 408 . 1 1 108 108 ALA CA C 13 50.9733 0.0433 . 1 . . . . . 108 ALA CA . 27546 1 409 . 1 1 108 108 ALA CB C 13 20.3316 0.0234 . 1 . . . . . 108 ALA CB . 27546 1 410 . 1 1 108 108 ALA N N 15 126.7011 0.0284 . 1 . . . . . 108 ALA N . 27546 1 411 . 1 1 109 109 CYS H H 1 8.4601 0.0025 . 1 . . . . . 109 CYS H . 27546 1 412 . 1 1 109 109 CYS CA C 13 54.8536 0.0448 . 1 . . . . . 109 CYS CA . 27546 1 413 . 1 1 109 109 CYS CB C 13 48.1668 0.0426 . 1 . . . . . 109 CYS CB . 27546 1 414 . 1 1 109 109 CYS N N 15 118.1831 0.0162 . 1 . . . . . 109 CYS N . 27546 1 415 . 1 1 110 110 ASP H H 1 9.1290 0.0019 . 1 . . . . . 110 ASP H . 27546 1 416 . 1 1 110 110 ASP CA C 13 52.0950 0.0240 . 1 . . . . . 110 ASP CA . 27546 1 417 . 1 1 110 110 ASP CB C 13 45.8154 0.0157 . 1 . . . . . 110 ASP CB . 27546 1 418 . 1 1 110 110 ASP N N 15 121.7104 0.0277 . 1 . . . . . 110 ASP N . 27546 1 419 . 1 1 111 111 ASN H H 1 8.9867 0.0006 . 1 . . . . . 111 ASN H . 27546 1 420 . 1 1 111 111 ASN CA C 13 54.0903 0.0484 . 1 . . . . . 111 ASN CA . 27546 1 421 . 1 1 111 111 ASN CB C 13 38.8055 0.0277 . 1 . . . . . 111 ASN CB . 27546 1 422 . 1 1 111 111 ASN N N 15 118.7219 0.0148 . 1 . . . . . 111 ASN N . 27546 1 423 . 1 1 112 112 ARG H H 1 8.1906 0.0011 . 1 . . . . . 112 ARG H . 27546 1 424 . 1 1 112 112 ARG CA C 13 56.1730 0.0346 . 1 . . . . . 112 ARG CA . 27546 1 425 . 1 1 112 112 ARG CB C 13 29.4259 0.0166 . 1 . . . . . 112 ARG CB . 27546 1 426 . 1 1 112 112 ARG N N 15 119.0969 0.0253 . 1 . . . . . 112 ARG N . 27546 1 427 . 1 1 113 113 ASP H H 1 9.4836 0.0006 . 1 . . . . . 113 ASP H . 27546 1 428 . 1 1 113 113 ASP CA C 13 53.4467 0.0302 . 1 . . . . . 113 ASP CA . 27546 1 429 . 1 1 113 113 ASP CB C 13 44.4398 0.0346 . 1 . . . . . 113 ASP CB . 27546 1 430 . 1 1 113 113 ASP N N 15 124.0790 0.0222 . 1 . . . . . 113 ASP N . 27546 1 431 . 1 1 114 114 GLN H H 1 8.7890 0.0010 . 1 . . . . . 114 GLN H . 27546 1 432 . 1 1 114 114 GLN CA C 13 59.0818 0.0403 . 1 . . . . . 114 GLN CA . 27546 1 433 . 1 1 114 114 GLN CB C 13 28.5218 0.0071 . 1 . . . . . 114 GLN CB . 27546 1 434 . 1 1 114 114 GLN N N 15 124.9826 0.0183 . 1 . . . . . 114 GLN N . 27546 1 435 . 1 1 115 115 ARG H H 1 9.4079 0.0003 . 1 . . . . . 115 ARG H . 27546 1 436 . 1 1 115 115 ARG CA C 13 56.6955 0.0375 . 1 . . . . . 115 ARG CA . 27546 1 437 . 1 1 115 115 ARG CB C 13 30.4968 0.0171 . 1 . . . . . 115 ARG CB . 27546 1 438 . 1 1 115 115 ARG N N 15 115.5160 0.0067 . 1 . . . . . 115 ARG N . 27546 1 439 . 1 1 116 116 ASP H H 1 7.8701 0.0012 . 1 . . . . . 116 ASP H . 27546 1 440 . 1 1 116 116 ASP CA C 13 54.4743 . . 1 . . . . . 116 ASP CA . 27546 1 441 . 1 1 116 116 ASP CB C 13 40.8144 . . 1 . . . . . 116 ASP CB . 27546 1 442 . 1 1 116 116 ASP N N 15 120.9178 0.0111 . 1 . . . . . 116 ASP N . 27546 1 443 . 1 1 118 118 PRO CA C 13 64.1082 0.0462 . 1 . . . . . 118 PRO CA . 27546 1 444 . 1 1 118 118 PRO CB C 13 31.8502 0.0313 . 1 . . . . . 118 PRO CB . 27546 1 445 . 1 1 119 119 GLN H H 1 8.3042 0.0007 . 1 . . . . . 119 GLN H . 27546 1 446 . 1 1 119 119 GLN CA C 13 58.0876 0.0503 . 1 . . . . . 119 GLN CA . 27546 1 447 . 1 1 119 119 GLN CB C 13 27.5583 0.0111 . 1 . . . . . 119 GLN CB . 27546 1 448 . 1 1 119 119 GLN N N 15 116.1094 0.0113 . 1 . . . . . 119 GLN N . 27546 1 449 . 1 1 120 120 TYR H H 1 6.7143 0.0011 . 1 . . . . . 120 TYR H . 27546 1 450 . 1 1 120 120 TYR CA C 13 52.0836 . . 1 . . . . . 120 TYR CA . 27546 1 451 . 1 1 120 120 TYR CB C 13 38.5191 . . 1 . . . . . 120 TYR CB . 27546 1 452 . 1 1 120 120 TYR N N 15 117.0479 0.0059 . 1 . . . . . 120 TYR N . 27546 1 453 . 1 1 121 121 PRO CA C 13 64.9665 0.0323 . 1 . . . . . 121 PRO CA . 27546 1 454 . 1 1 121 121 PRO CB C 13 32.5519 0.0115 . 1 . . . . . 121 PRO CB . 27546 1 455 . 1 1 122 122 VAL H H 1 7.8686 0.0003 . 1 . . . . . 122 VAL H . 27546 1 456 . 1 1 122 122 VAL CA C 13 61.3136 0.0051 . 1 . . . . . 122 VAL CA . 27546 1 457 . 1 1 122 122 VAL CB C 13 34.2766 0.0279 . 1 . . . . . 122 VAL CB . 27546 1 458 . 1 1 122 122 VAL N N 15 118.1379 0.0087 . 1 . . . . . 122 VAL N . 27546 1 459 . 1 1 123 123 VAL H H 1 8.8365 0.0010 . 1 . . . . . 123 VAL H . 27546 1 460 . 1 1 123 123 VAL CA C 13 56.6990 . . 1 . . . . . 123 VAL CA . 27546 1 461 . 1 1 123 123 VAL CB C 13 34.4327 . . 1 . . . . . 123 VAL CB . 27546 1 462 . 1 1 123 123 VAL N N 15 114.2789 0.0077 . 1 . . . . . 123 VAL N . 27546 1 463 . 1 1 124 124 PRO CA C 13 61.5491 0.0433 . 1 . . . . . 124 PRO CA . 27546 1 464 . 1 1 124 124 PRO CB C 13 31.3602 0.0321 . 1 . . . . . 124 PRO CB . 27546 1 465 . 1 1 125 125 VAL H H 1 8.4083 0.0017 . 1 . . . . . 125 VAL H . 27546 1 466 . 1 1 125 125 VAL CA C 13 60.3124 0.0397 . 1 . . . . . 125 VAL CA . 27546 1 467 . 1 1 125 125 VAL CB C 13 34.8983 0.0127 . 1 . . . . . 125 VAL CB . 27546 1 468 . 1 1 125 125 VAL N N 15 105.2019 0.0188 . 1 . . . . . 125 VAL N . 27546 1 469 . 1 1 126 126 HIS H H 1 7.5194 0.0019 . 1 . . . . . 126 HIS H . 27546 1 470 . 1 1 126 126 HIS CA C 13 56.3791 0.0412 . 1 . . . . . 126 HIS CA . 27546 1 471 . 1 1 126 126 HIS CB C 13 32.9224 0.0155 . 1 . . . . . 126 HIS CB . 27546 1 472 . 1 1 126 126 HIS N N 15 119.0523 0.0138 . 1 . . . . . 126 HIS N . 27546 1 473 . 1 1 127 127 LEU H H 1 9.1187 0.0036 . 1 . . . . . 127 LEU H . 27546 1 474 . 1 1 127 127 LEU CA C 13 54.1219 0.0351 . 1 . . . . . 127 LEU CA . 27546 1 475 . 1 1 127 127 LEU CB C 13 41.1725 0.0420 . 1 . . . . . 127 LEU CB . 27546 1 476 . 1 1 127 127 LEU N N 15 130.7065 0.0229 . 1 . . . . . 127 LEU N . 27546 1 477 . 1 1 128 128 ASP H H 1 8.7297 0.0020 . 1 . . . . . 128 ASP H . 27546 1 478 . 1 1 128 128 ASP CA C 13 58.1202 0.0525 . 1 . . . . . 128 ASP CA . 27546 1 479 . 1 1 128 128 ASP CB C 13 46.2179 0.0583 . 1 . . . . . 128 ASP CB . 27546 1 480 . 1 1 128 128 ASP N N 15 130.0760 0.0166 . 1 . . . . . 128 ASP N . 27546 1 481 . 1 1 129 129 THR H H 1 7.4649 0.0015 . 1 . . . . . 129 THR H . 27546 1 482 . 1 1 129 129 THR CA C 13 60.7933 0.0143 . 1 . . . . . 129 THR CA . 27546 1 483 . 1 1 129 129 THR CB C 13 68.9012 0.0123 . 1 . . . . . 129 THR CB . 27546 1 484 . 1 1 129 129 THR N N 15 105.5514 0.0332 . 1 . . . . . 129 THR N . 27546 1 485 . 1 1 130 130 THR H H 1 7.8884 0.0019 . 1 . . . . . 130 THR H . 27546 1 486 . 1 1 130 130 THR CA C 13 59.9314 0.0638 . 1 . . . . . 130 THR CA . 27546 1 487 . 1 1 130 130 THR CB C 13 71.4302 0.1042 . 1 . . . . . 130 THR CB . 27546 1 488 . 1 1 130 130 THR N N 15 112.8559 0.0273 . 1 . . . . . 130 THR N . 27546 1 489 . 1 1 131 131 ILE H H 1 8.5037 0.0013 . 1 . . . . . 131 ILE H . 27546 1 490 . 1 1 131 131 ILE CA C 13 63.4181 0.0916 . 1 . . . . . 131 ILE CA . 27546 1 491 . 1 1 131 131 ILE CB C 13 42.6968 0.1153 . 1 . . . . . 131 ILE CB . 27546 1 492 . 1 1 131 131 ILE N N 15 126.4296 0.0106 . 1 . . . . . 131 ILE N . 27546 1 stop_ save_