data_50023 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50023 _Entry.Title ; sf1c2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-23 _Entry.Accession_date 2019-09-23 _Entry.Last_release_date 2019-09-23 _Entry.Original_release_date 2019-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Silke Wiesner . . . 0000-0003-0015-0167 50023 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50023 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 50023 '15N chemical shifts' 117 50023 '1H chemical shifts' 117 50023 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 . . 2020-09-21 . original BMRB . 50023 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50023 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31628949 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The WW1 Domain Enhances Autoinhibition in Smurf Ubiquitin Ligases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4834 _Citation.Page_last 4847 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Natalia Ruetalo . . . . 50023 1 2 Samira Anders . . . . 50023 1 3 Carsten Stollmaier . . . . 50023 1 4 Magnus Jaeckl . . . . 50023 1 5 Mira Schuetz-Stoffregen . . . . 50023 1 6 Nadine Stefan . . . . 50023 1 7 Christine Wolf . . . . 50023 1 8 Silke Wiesner . . . . 50023 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT ligases, C2 domain, autoinhibition, Smurf1' 50023 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50023 _Assembly.ID 1 _Assembly.Name sf1c2 _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 sf1c2 1 $entity_1 . . yes native no no . . . 50023 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50023 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sf1C2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGSSIKIRLTVLCAKNLA KKDFFRLPDPFAKIVVDGSG QCHSTDTVKNTLDPKWNQHY DLYVGKTDSITISVWNHKKI HKKQGAGFLGCVRLLSNAIS RLKDTGYQRLDLCKLNPSDT DAVRGQIVVSLQTR ; _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 free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50023 1 2 . ALA . 50023 1 3 . MET . 50023 1 4 . GLY . 50023 1 5 . SER . 50023 1 6 . SER . 50023 1 7 . ILE . 50023 1 8 . LYS . 50023 1 9 . ILE . 50023 1 10 . ARG . 50023 1 11 . LEU . 50023 1 12 . THR . 50023 1 13 . VAL . 50023 1 14 . LEU . 50023 1 15 . CYS . 50023 1 16 . ALA . 50023 1 17 . LYS . 50023 1 18 . ASN . 50023 1 19 . LEU . 50023 1 20 . ALA . 50023 1 21 . LYS . 50023 1 22 . LYS . 50023 1 23 . ASP . 50023 1 24 . PHE . 50023 1 25 . PHE . 50023 1 26 . ARG . 50023 1 27 . LEU . 50023 1 28 . PRO . 50023 1 29 . ASP . 50023 1 30 . PRO . 50023 1 31 . PHE . 50023 1 32 . ALA . 50023 1 33 . LYS . 50023 1 34 . ILE . 50023 1 35 . VAL . 50023 1 36 . VAL . 50023 1 37 . ASP . 50023 1 38 . GLY . 50023 1 39 . SER . 50023 1 40 . GLY . 50023 1 41 . GLN . 50023 1 42 . CYS . 50023 1 43 . HIS . 50023 1 44 . SER . 50023 1 45 . THR . 50023 1 46 . ASP . 50023 1 47 . THR . 50023 1 48 . VAL . 50023 1 49 . LYS . 50023 1 50 . ASN . 50023 1 51 . THR . 50023 1 52 . LEU . 50023 1 53 . ASP . 50023 1 54 . PRO . 50023 1 55 . LYS . 50023 1 56 . TRP . 50023 1 57 . ASN . 50023 1 58 . GLN . 50023 1 59 . HIS . 50023 1 60 . TYR . 50023 1 61 . ASP . 50023 1 62 . LEU . 50023 1 63 . TYR . 50023 1 64 . VAL . 50023 1 65 . GLY . 50023 1 66 . LYS . 50023 1 67 . THR . 50023 1 68 . ASP . 50023 1 69 . SER . 50023 1 70 . ILE . 50023 1 71 . THR . 50023 1 72 . ILE . 50023 1 73 . SER . 50023 1 74 . VAL . 50023 1 75 . TRP . 50023 1 76 . ASN . 50023 1 77 . HIS . 50023 1 78 . LYS . 50023 1 79 . LYS . 50023 1 80 . ILE . 50023 1 81 . HIS . 50023 1 82 . LYS . 50023 1 83 . LYS . 50023 1 84 . GLN . 50023 1 85 . GLY . 50023 1 86 . ALA . 50023 1 87 . GLY . 50023 1 88 . PHE . 50023 1 89 . LEU . 50023 1 90 . GLY . 50023 1 91 . CYS . 50023 1 92 . VAL . 50023 1 93 . ARG . 50023 1 94 . LEU . 50023 1 95 . LEU . 50023 1 96 . SER . 50023 1 97 . ASN . 50023 1 98 . ALA . 50023 1 99 . ILE . 50023 1 100 . SER . 50023 1 101 . ARG . 50023 1 102 . LEU . 50023 1 103 . LYS . 50023 1 104 . ASP . 50023 1 105 . THR . 50023 1 106 . GLY . 50023 1 107 . TYR . 50023 1 108 . GLN . 50023 1 109 . ARG . 50023 1 110 . LEU . 50023 1 111 . ASP . 50023 1 112 . LEU . 50023 1 113 . CYS . 50023 1 114 . LYS . 50023 1 115 . LEU . 50023 1 116 . ASN . 50023 1 117 . PRO . 50023 1 118 . SER . 50023 1 119 . ASP . 50023 1 120 . THR . 50023 1 121 . ASP . 50023 1 122 . ALA . 50023 1 123 . VAL . 50023 1 124 . ARG . 50023 1 125 . GLY . 50023 1 126 . GLN . 50023 1 127 . ILE . 50023 1 128 . VAL . 50023 1 129 . VAL . 50023 1 130 . SER . 50023 1 131 . LEU . 50023 1 132 . GLN . 50023 1 133 . THR . 50023 1 134 . ARG . 50023 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50023 1 . ALA 2 2 50023 1 . MET 3 3 50023 1 . GLY 4 4 50023 1 . SER 5 5 50023 1 . SER 6 6 50023 1 . ILE 7 7 50023 1 . LYS 8 8 50023 1 . ILE 9 9 50023 1 . ARG 10 10 50023 1 . LEU 11 11 50023 1 . THR 12 12 50023 1 . VAL 13 13 50023 1 . LEU 14 14 50023 1 . CYS 15 15 50023 1 . ALA 16 16 50023 1 . LYS 17 17 50023 1 . ASN 18 18 50023 1 . LEU 19 19 50023 1 . ALA 20 20 50023 1 . LYS 21 21 50023 1 . LYS 22 22 50023 1 . ASP 23 23 50023 1 . PHE 24 24 50023 1 . PHE 25 25 50023 1 . ARG 26 26 50023 1 . LEU 27 27 50023 1 . PRO 28 28 50023 1 . ASP 29 29 50023 1 . PRO 30 30 50023 1 . PHE 31 31 50023 1 . ALA 32 32 50023 1 . LYS 33 33 50023 1 . ILE 34 34 50023 1 . VAL 35 35 50023 1 . VAL 36 36 50023 1 . ASP 37 37 50023 1 . GLY 38 38 50023 1 . SER 39 39 50023 1 . GLY 40 40 50023 1 . GLN 41 41 50023 1 . CYS 42 42 50023 1 . HIS 43 43 50023 1 . SER 44 44 50023 1 . THR 45 45 50023 1 . ASP 46 46 50023 1 . THR 47 47 50023 1 . VAL 48 48 50023 1 . LYS 49 49 50023 1 . ASN 50 50 50023 1 . THR 51 51 50023 1 . LEU 52 52 50023 1 . ASP 53 53 50023 1 . PRO 54 54 50023 1 . LYS 55 55 50023 1 . TRP 56 56 50023 1 . ASN 57 57 50023 1 . GLN 58 58 50023 1 . HIS 59 59 50023 1 . TYR 60 60 50023 1 . ASP 61 61 50023 1 . LEU 62 62 50023 1 . TYR 63 63 50023 1 . VAL 64 64 50023 1 . GLY 65 65 50023 1 . LYS 66 66 50023 1 . THR 67 67 50023 1 . ASP 68 68 50023 1 . SER 69 69 50023 1 . ILE 70 70 50023 1 . THR 71 71 50023 1 . ILE 72 72 50023 1 . SER 73 73 50023 1 . VAL 74 74 50023 1 . TRP 75 75 50023 1 . ASN 76 76 50023 1 . HIS 77 77 50023 1 . LYS 78 78 50023 1 . LYS 79 79 50023 1 . ILE 80 80 50023 1 . HIS 81 81 50023 1 . LYS 82 82 50023 1 . LYS 83 83 50023 1 . GLN 84 84 50023 1 . GLY 85 85 50023 1 . ALA 86 86 50023 1 . GLY 87 87 50023 1 . PHE 88 88 50023 1 . LEU 89 89 50023 1 . GLY 90 90 50023 1 . CYS 91 91 50023 1 . VAL 92 92 50023 1 . ARG 93 93 50023 1 . LEU 94 94 50023 1 . LEU 95 95 50023 1 . SER 96 96 50023 1 . ASN 97 97 50023 1 . ALA 98 98 50023 1 . ILE 99 99 50023 1 . SER 100 100 50023 1 . ARG 101 101 50023 1 . LEU 102 102 50023 1 . LYS 103 103 50023 1 . ASP 104 104 50023 1 . THR 105 105 50023 1 . GLY 106 106 50023 1 . TYR 107 107 50023 1 . GLN 108 108 50023 1 . ARG 109 109 50023 1 . LEU 110 110 50023 1 . ASP 111 111 50023 1 . LEU 112 112 50023 1 . CYS 113 113 50023 1 . LYS 114 114 50023 1 . LEU 115 115 50023 1 . ASN 116 116 50023 1 . PRO 117 117 50023 1 . SER 118 118 50023 1 . ASP 119 119 50023 1 . THR 120 120 50023 1 . ASP 121 121 50023 1 . ALA 122 122 50023 1 . VAL 123 123 50023 1 . ARG 124 124 50023 1 . GLY 125 125 50023 1 . GLN 126 126 50023 1 . ILE 127 127 50023 1 . VAL 128 128 50023 1 . VAL 129 129 50023 1 . SER 130 130 50023 1 . LEU 131 131 50023 1 . GLN 132 132 50023 1 . THR 133 133 50023 1 . ARG 134 134 50023 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50023 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50023 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50023 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . . . . . . plasmid . . pETZ . . . 50023 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50023 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Smurf1 C2 domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50023 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50023 1 3 'sodium azide' 'natural abundance' . . . . . . 150 . . mM . . . . 50023 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50023 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 50023 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.5 . M 50023 1 pH 6.5 . pH 50023 1 pressure 1 . atm 50023 1 temperature 298 . K 50023 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50023 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 50023 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50023 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50023 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50023 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50023 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50023 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50023 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50023 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50023 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 h2o h . . . . ppm 4.8 internal indirect 1 . . . . . 50023 1 H 1 h2o h . . . . ppm 4.8 internal indirect 1 . . . . . 50023 1 N 15 h2o h . . . . ppm 4.8 internal indirect 1 . . . . . 50023 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50023 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50023 1 2 '3D CBCA(CO)NH' . . . 50023 1 3 '3D HNCACB' . . . 50023 1 4 '3D C(CO)NH' . . . 50023 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 SER CA C 13 45.736 0.000 . . . . . . . 5 SER CA . 50023 1 2 . 1 . 1 6 6 SER H H 1 8.015 0.000 . . . . . . . 6 SER HN . 50023 1 3 . 1 . 1 6 6 SER CA C 13 58.663 0.000 . . . . . . . 6 SER CA . 50023 1 4 . 1 . 1 6 6 SER CB C 13 64.691 0.000 . . . . . . . 6 SER CB . 50023 1 5 . 1 . 1 6 6 SER N N 15 115.539 0.000 . . . . . . . 6 SER N . 50023 1 6 . 1 . 1 7 7 ILE H H 1 8.587 0.000 . . . . . . . 7 ILE HN . 50023 1 7 . 1 . 1 7 7 ILE CA C 13 60.404 0.000 . . . . . . . 7 ILE CA . 50023 1 8 . 1 . 1 7 7 ILE CB C 13 40.846 0.000 . . . . . . . 7 ILE CB . 50023 1 9 . 1 . 1 7 7 ILE N N 15 120.414 0.000 . . . . . . . 7 ILE N . 50023 1 10 . 1 . 1 8 8 LYS H H 1 8.555 0.000 . . . . . . . 8 LYS HN . 50023 1 11 . 1 . 1 8 8 LYS CA C 13 55.716 0.000 . . . . . . . 8 LYS CA . 50023 1 12 . 1 . 1 8 8 LYS CB C 13 33.478 0.000 . . . . . . . 8 LYS CB . 50023 1 13 . 1 . 1 8 8 LYS N N 15 125.851 0.000 . . . . . . . 8 LYS N . 50023 1 14 . 1 . 1 9 9 ILE H H 1 8.901 0.000 . . . . . . . 9 ILE HN . 50023 1 15 . 1 . 1 9 9 ILE CA C 13 58.194 0.000 . . . . . . . 9 ILE CA . 50023 1 16 . 1 . 1 9 9 ILE CB C 13 42.387 0.000 . . . . . . . 9 ILE CB . 50023 1 17 . 1 . 1 9 9 ILE N N 15 124.445 0.000 . . . . . . . 9 ILE N . 50023 1 18 . 1 . 1 10 10 ARG H H 1 9.461 0.000 . . . . . . . 10 ARG HN . 50023 1 19 . 1 . 1 10 10 ARG CA C 13 55.247 0.000 . . . . . . . 10 ARG CA . 50023 1 20 . 1 . 1 10 10 ARG CB C 13 31.804 0.000 . . . . . . . 10 ARG CB . 50023 1 21 . 1 . 1 10 10 ARG N N 15 126.508 0.000 . . . . . . . 10 ARG N . 50023 1 22 . 1 . 1 11 11 LEU H H 1 9.759 0.000 . . . . . . . 11 LEU HN . 50023 1 23 . 1 . 1 11 11 LEU CA C 13 54.066 0.000 . . . . . . . 11 LEU CA . 50023 1 24 . 1 . 1 11 11 LEU CB C 13 45.535 0.000 . . . . . . . 11 LEU CB . 50023 1 25 . 1 . 1 11 11 LEU N N 15 112.446 0.000 . . . . . . . 11 LEU N . 50023 1 26 . 1 . 1 12 12 THR H H 1 9.466 0.000 . . . . . . . 12 THR HN . 50023 1 27 . 1 . 1 12 12 THR CA C 13 63.084 0.000 . . . . . . . 12 THR CA . 50023 1 28 . 1 . 1 12 12 THR CB C 13 69.648 0.000 . . . . . . . 12 THR CB . 50023 1 29 . 1 . 1 12 12 THR N N 15 124.726 0.000 . . . . . . . 12 THR N . 50023 1 30 . 1 . 1 13 13 VAL H H 1 9.323 0.000 . . . . . . . 13 VAL HN . 50023 1 31 . 1 . 1 13 13 VAL CA C 13 61.811 0.000 . . . . . . . 13 VAL CA . 50023 1 32 . 1 . 1 13 13 VAL CB C 13 31.335 0.000 . . . . . . . 13 VAL CB . 50023 1 33 . 1 . 1 13 13 VAL N N 15 127.726 0.000 . . . . . . . 13 VAL N . 50023 1 34 . 1 . 1 14 14 LEU H H 1 8.971 0.000 . . . . . . . 14 LEU HN . 50023 1 35 . 1 . 1 14 14 LEU CA C 13 58.998 0.000 . . . . . . . 14 LEU CA . 50023 1 36 . 1 . 1 14 14 LEU CB C 13 43.525 0.000 . . . . . . . 14 LEU CB . 50023 1 37 . 1 . 1 14 14 LEU N N 15 127.914 0.000 . . . . . . . 14 LEU N . 50023 1 38 . 1 . 1 15 15 CYS H H 1 7.940 0.000 . . . . . . . 15 CYS HN . 50023 1 39 . 1 . 1 15 15 CYS CA C 13 56.051 0.000 . . . . . . . 15 CYS CA . 50023 1 40 . 1 . 1 15 15 CYS CB C 13 30.531 0.000 . . . . . . . 15 CYS CB . 50023 1 41 . 1 . 1 15 15 CYS N N 15 109.633 0.000 . . . . . . . 15 CYS N . 50023 1 42 . 1 . 1 16 16 ALA H H 1 8.446 0.000 . . . . . . . 16 ALA HN . 50023 1 43 . 1 . 1 16 16 ALA CA C 13 50.960 0.000 . . . . . . . 16 ALA CA . 50023 1 44 . 1 . 1 16 16 ALA CB C 13 22.360 0.000 . . . . . . . 16 ALA CB . 50023 1 45 . 1 . 1 16 16 ALA N N 15 119.242 0.000 . . . . . . . 16 ALA N . 50023 1 46 . 1 . 1 17 17 LYS H H 1 8.868 0.000 . . . . . . . 17 LYS HN . 50023 1 47 . 1 . 1 17 17 LYS CA C 13 54.175 0.000 . . . . . . . 17 LYS CA . 50023 1 48 . 1 . 1 17 17 LYS CB C 13 37.028 0.000 . . . . . . . 17 LYS CB . 50023 1 49 . 1 . 1 17 17 LYS N N 15 117.789 0.000 . . . . . . . 17 LYS N . 50023 1 50 . 1 . 1 18 18 ASN H H 1 9.126 0.000 . . . . . . . 18 ASN HN . 50023 1 51 . 1 . 1 18 18 ASN CA C 13 53.840 0.000 . . . . . . . 18 ASN CA . 50023 1 52 . 1 . 1 18 18 ASN CB C 13 37.832 0.000 . . . . . . . 18 ASN CB . 50023 1 53 . 1 . 1 18 18 ASN N N 15 119.102 0.000 . . . . . . . 18 ASN N . 50023 1 54 . 1 . 1 19 19 LEU H H 1 8.329 0.000 . . . . . . . 19 LEU HN . 50023 1 55 . 1 . 1 19 19 LEU CA C 13 55.180 0.000 . . . . . . . 19 LEU CA . 50023 1 56 . 1 . 1 19 19 LEU CB C 13 42.789 0.000 . . . . . . . 19 LEU CB . 50023 1 57 . 1 . 1 19 19 LEU N N 15 114.133 0.000 . . . . . . . 19 LEU N . 50023 1 58 . 1 . 1 20 20 ALA H H 1 8.389 0.000 . . . . . . . 20 ALA HN . 50023 1 59 . 1 . 1 20 20 ALA CA C 13 53.104 0.000 . . . . . . . 20 ALA CA . 50023 1 60 . 1 . 1 20 20 ALA CB C 13 19.412 0.000 . . . . . . . 20 ALA CB . 50023 1 61 . 1 . 1 20 20 ALA N N 15 120.695 0.000 . . . . . . . 20 ALA N . 50023 1 62 . 1 . 1 21 21 LYS H H 1 8.103 0.000 . . . . . . . 21 LYS HN . 50023 1 63 . 1 . 1 21 21 LYS N N 15 123.226 0.000 . . . . . . . 21 LYS N . 50023 1 64 . 1 . 1 22 22 LYS CA C 13 57.792 0.000 . . . . . . . 22 LYS CA . 50023 1 65 . 1 . 1 22 22 LYS CB C 13 32.942 0.000 . . . . . . . 22 LYS CB . 50023 1 66 . 1 . 1 23 23 ASP H H 1 8.227 0.000 . . . . . . . 23 ASP HN . 50023 1 67 . 1 . 1 23 23 ASP CA C 13 53.068 0.000 . . . . . . . 23 ASP CA . 50023 1 68 . 1 . 1 23 23 ASP CB C 13 43.602 0.000 . . . . . . . 23 ASP CB . 50023 1 69 . 1 . 1 23 23 ASP N N 15 119.383 0.000 . . . . . . . 23 ASP N . 50023 1 70 . 1 . 1 24 24 PHE H H 1 8.513 0.000 . . . . . . . 24 PHE HN . 50023 1 71 . 1 . 1 24 24 PHE N N 15 122.055 0.000 . . . . . . . 24 PHE N . 50023 1 72 . 1 . 1 25 25 PHE CA C 13 58.127 0.000 . . . . . . . 25 PHE CA . 50023 1 73 . 1 . 1 25 25 PHE CB C 13 40.913 0.000 . . . . . . . 25 PHE CB . 50023 1 74 . 1 . 1 26 26 ARG H H 1 7.658 0.000 . . . . . . . 26 ARG HN . 50023 1 75 . 1 . 1 26 26 ARG CA C 13 55.649 0.000 . . . . . . . 26 ARG CA . 50023 1 76 . 1 . 1 26 26 ARG CB C 13 33.344 0.000 . . . . . . . 26 ARG CB . 50023 1 77 . 1 . 1 26 26 ARG N N 15 118.820 0.000 . . . . . . . 26 ARG N . 50023 1 78 . 1 . 1 27 27 LEU H H 1 8.694 0.000 . . . . . . . 27 LEU HN . 50023 1 79 . 1 . 1 27 27 LEU N N 15 123.601 0.000 . . . . . . . 27 LEU N . 50023 1 80 . 1 . 1 28 28 PRO CA C 13 63.084 0.000 . . . . . . . 28 PRO CA . 50023 1 81 . 1 . 1 28 28 PRO CB C 13 33.545 0.000 . . . . . . . 28 PRO CB . 50023 1 82 . 1 . 1 29 29 ASP H H 1 7.419 0.000 . . . . . . . 29 ASP HN . 50023 1 83 . 1 . 1 29 29 ASP N N 15 117.039 0.000 . . . . . . . 29 ASP N . 50023 1 84 . 1 . 1 30 30 PRO CA C 13 62.883 0.000 . . . . . . . 30 PRO CA . 50023 1 85 . 1 . 1 30 30 PRO CB C 13 34.885 0.000 . . . . . . . 30 PRO CB . 50023 1 86 . 1 . 1 31 31 PHE H H 1 9.254 0.000 . . . . . . . 31 PHE HN . 50023 1 87 . 1 . 1 31 31 PHE CA C 13 56.587 0.000 . . . . . . . 31 PHE CA . 50023 1 88 . 1 . 1 31 31 PHE CB C 13 42.722 0.000 . . . . . . . 31 PHE CB . 50023 1 89 . 1 . 1 31 31 PHE N N 15 119.758 0.000 . . . . . . . 31 PHE N . 50023 1 90 . 1 . 1 32 32 ALA H H 1 8.391 0.000 . . . . . . . 32 ALA HN . 50023 1 91 . 1 . 1 32 32 ALA CA C 13 49.621 0.000 . . . . . . . 32 ALA CA . 50023 1 92 . 1 . 1 32 32 ALA CB C 13 19.948 0.000 . . . . . . . 32 ALA CB . 50023 1 93 . 1 . 1 32 32 ALA N N 15 122.289 0.000 . . . . . . . 32 ALA N . 50023 1 94 . 1 . 1 33 33 LYS H H 1 9.647 0.000 . . . . . . . 33 LYS HN . 50023 1 95 . 1 . 1 33 33 LYS CA C 13 55.314 0.000 . . . . . . . 33 LYS CA . 50023 1 96 . 1 . 1 33 33 LYS CB C 13 36.158 0.000 . . . . . . . 33 LYS CB . 50023 1 97 . 1 . 1 33 33 LYS N N 15 122.195 0.000 . . . . . . . 33 LYS N . 50023 1 98 . 1 . 1 34 34 ILE H H 1 9.185 0.000 . . . . . . . 34 ILE HN . 50023 1 99 . 1 . 1 34 34 ILE CA C 13 61.677 0.000 . . . . . . . 34 ILE CA . 50023 1 100 . 1 . 1 34 34 ILE CB C 13 41.985 0.000 . . . . . . . 34 ILE CB . 50023 1 101 . 1 . 1 34 34 ILE N N 15 125.570 0.000 . . . . . . . 34 ILE N . 50023 1 102 . 1 . 1 35 35 VAL H H 1 8.638 0.000 . . . . . . . 35 VAL HN . 50023 1 103 . 1 . 1 35 35 VAL CA C 13 59.936 0.000 . . . . . . . 35 VAL CA . 50023 1 104 . 1 . 1 35 35 VAL CB C 13 37.095 0.000 . . . . . . . 35 VAL CB . 50023 1 105 . 1 . 1 35 35 VAL N N 15 123.695 0.000 . . . . . . . 35 VAL N . 50023 1 106 . 1 . 1 36 36 VAL H H 1 7.626 0.000 . . . . . . . 36 VAL HN . 50023 1 107 . 1 . 1 36 36 VAL CA C 13 62.481 0.000 . . . . . . . 36 VAL CA . 50023 1 108 . 1 . 1 36 36 VAL CB C 13 31.268 0.000 . . . . . . . 36 VAL CB . 50023 1 109 . 1 . 1 36 36 VAL N N 15 124.820 0.000 . . . . . . . 36 VAL N . 50023 1 110 . 1 . 1 37 37 ASP H H 1 8.527 0.000 . . . . . . . 37 ASP HN . 50023 1 111 . 1 . 1 37 37 ASP N N 15 106.633 0.000 . . . . . . . 37 ASP N . 50023 1 112 . 1 . 1 38 38 GLY CA C 13 46.138 0.000 . . . . . . . 38 GLY CA . 50023 1 113 . 1 . 1 39 39 SER H H 1 8.035 0.000 . . . . . . . 39 SER HN . 50023 1 114 . 1 . 1 39 39 SER N N 15 114.789 0.000 . . . . . . . 39 SER N . 50023 1 115 . 1 . 1 40 40 GLY CA C 13 45.736 0.000 . . . . . . . 40 GLY CA . 50023 1 116 . 1 . 1 41 41 GLN H H 1 8.257 0.000 . . . . . . . 41 GLN HN . 50023 1 117 . 1 . 1 41 41 GLN CA C 13 56.319 0.000 . . . . . . . 41 GLN CA . 50023 1 118 . 1 . 1 41 41 GLN CB C 13 30.531 0.000 . . . . . . . 41 GLN CB . 50023 1 119 . 1 . 1 41 41 GLN N N 15 120.320 0.000 . . . . . . . 41 GLN N . 50023 1 120 . 1 . 1 42 42 CYS H H 1 7.843 0.000 . . . . . . . 42 CYS HN . 50023 1 121 . 1 . 1 42 42 CYS CA C 13 56.988 0.000 . . . . . . . 42 CYS CA . 50023 1 122 . 1 . 1 42 42 CYS CB C 13 29.125 0.000 . . . . . . . 42 CYS CB . 50023 1 123 . 1 . 1 42 42 CYS N N 15 124.224 0.000 . . . . . . . 42 CYS N . 50023 1 124 . 1 . 1 43 43 HIS H H 1 9.007 0.000 . . . . . . . 43 HIS HN . 50023 1 125 . 1 . 1 43 43 HIS CA C 13 55.046 0.000 . . . . . . . 43 HIS CA . 50023 1 126 . 1 . 1 43 43 HIS CB C 13 35.756 0.000 . . . . . . . 43 HIS CB . 50023 1 127 . 1 . 1 43 43 HIS N N 15 125.851 0.000 . . . . . . . 43 HIS N . 50023 1 128 . 1 . 1 44 44 SER H H 1 8.772 0.000 . . . . . . . 44 SER HN . 50023 1 129 . 1 . 1 44 44 SER CA C 13 57.323 0.000 . . . . . . . 44 SER CA . 50023 1 130 . 1 . 1 44 44 SER CB C 13 66.299 0.000 . . . . . . . 44 SER CB . 50023 1 131 . 1 . 1 44 44 SER N N 15 115.633 0.000 . . . . . . . 44 SER N . 50023 1 132 . 1 . 1 45 45 THR H H 1 9.072 0.000 . . . . . . . 45 THR HN . 50023 1 133 . 1 . 1 45 45 THR CA C 13 61.610 0.000 . . . . . . . 45 THR CA . 50023 1 134 . 1 . 1 45 45 THR CB C 13 72.461 0.000 . . . . . . . 45 THR CB . 50023 1 135 . 1 . 1 45 45 THR N N 15 114.883 0.000 . . . . . . . 45 THR N . 50023 1 136 . 1 . 1 46 46 ASP H H 1 9.478 0.000 . . . . . . . 46 ASP HN . 50023 1 137 . 1 . 1 46 46 ASP CA C 13 55.180 0.000 . . . . . . . 46 ASP CA . 50023 1 138 . 1 . 1 46 46 ASP CB C 13 41.315 0.000 . . . . . . . 46 ASP CB . 50023 1 139 . 1 . 1 46 46 ASP N N 15 119.664 0.000 . . . . . . . 46 ASP N . 50023 1 140 . 1 . 1 47 47 THR H H 1 8.653 0.000 . . . . . . . 47 THR HN . 50023 1 141 . 1 . 1 47 47 THR CA C 13 62.950 0.000 . . . . . . . 47 THR CA . 50023 1 142 . 1 . 1 47 47 THR CB C 13 70.184 0.000 . . . . . . . 47 THR CB . 50023 1 143 . 1 . 1 47 47 THR N N 15 117.977 0.000 . . . . . . . 47 THR N . 50023 1 144 . 1 . 1 48 48 VAL H H 1 8.227 0.000 . . . . . . . 48 VAL HN . 50023 1 145 . 1 . 1 48 48 VAL CA C 13 61.141 0.000 . . . . . . . 48 VAL CA . 50023 1 146 . 1 . 1 48 48 VAL CB C 13 33.411 0.000 . . . . . . . 48 VAL CB . 50023 1 147 . 1 . 1 48 48 VAL N N 15 127.726 0.000 . . . . . . . 48 VAL N . 50023 1 148 . 1 . 1 49 49 LYS H H 1 8.136 0.000 . . . . . . . 49 LYS HN . 50023 1 149 . 1 . 1 49 49 LYS CA C 13 56.587 0.000 . . . . . . . 49 LYS CA . 50023 1 150 . 1 . 1 49 49 LYS CB C 13 33.411 0.000 . . . . . . . 49 LYS CB . 50023 1 151 . 1 . 1 49 49 LYS N N 15 120.883 0.000 . . . . . . . 49 LYS N . 50023 1 152 . 1 . 1 50 50 ASN H H 1 9.646 0.000 . . . . . . . 50 ASN HN . 50023 1 153 . 1 . 1 50 50 ASN CA C 13 54.376 0.000 . . . . . . . 50 ASN CA . 50023 1 154 . 1 . 1 50 50 ASN CB C 13 38.569 0.000 . . . . . . . 50 ASN CB . 50023 1 155 . 1 . 1 50 50 ASN N N 15 121.352 0.000 . . . . . . . 50 ASN N . 50023 1 156 . 1 . 1 51 51 THR H H 1 8.274 0.000 . . . . . . . 51 THR HN . 50023 1 157 . 1 . 1 51 51 THR CA C 13 61.074 0.000 . . . . . . . 51 THR CA . 50023 1 158 . 1 . 1 51 51 THR CB C 13 68.308 0.000 . . . . . . . 51 THR CB . 50023 1 159 . 1 . 1 51 51 THR N N 15 111.977 0.000 . . . . . . . 51 THR N . 50023 1 160 . 1 . 1 52 52 LEU H H 1 8.257 0.000 . . . . . . . 52 LEU HN . 50023 1 161 . 1 . 1 52 52 LEU CA C 13 53.840 0.000 . . . . . . . 52 LEU CA . 50023 1 162 . 1 . 1 52 52 LEU CB C 13 41.382 0.000 . . . . . . . 52 LEU CB . 50023 1 163 . 1 . 1 52 52 LEU N N 15 122.383 0.000 . . . . . . . 52 LEU N . 50023 1 164 . 1 . 1 53 53 ASP H H 1 8.527 0.000 . . . . . . . 53 ASP HN . 50023 1 165 . 1 . 1 53 53 ASP N N 15 116.758 0.000 . . . . . . . 53 ASP N . 50023 1 166 . 1 . 1 54 54 PRO CA C 13 63.218 0.000 . . . . . . . 54 PRO CA . 50023 1 167 . 1 . 1 54 54 PRO CB C 13 32.139 0.000 . . . . . . . 54 PRO CB . 50023 1 168 . 1 . 1 55 55 LYS H H 1 7.870 0.000 . . . . . . . 55 LYS HN . 50023 1 169 . 1 . 1 55 55 LYS CA C 13 55.515 0.000 . . . . . . . 55 LYS CA . 50023 1 170 . 1 . 1 55 55 LYS CB C 13 33.277 0.000 . . . . . . . 55 LYS CB . 50023 1 171 . 1 . 1 55 55 LYS N N 15 120.414 0.000 . . . . . . . 55 LYS N . 50023 1 172 . 1 . 1 56 56 TRP H H 1 7.658 0.000 . . . . . . . 56 TRP HN . 50023 1 173 . 1 . 1 56 56 TRP CA C 13 60.873 0.000 . . . . . . . 56 TRP CA . 50023 1 174 . 1 . 1 56 56 TRP CB C 13 29.259 0.000 . . . . . . . 56 TRP CB . 50023 1 175 . 1 . 1 56 56 TRP N N 15 122.195 0.000 . . . . . . . 56 TRP N . 50023 1 176 . 1 . 1 57 57 ASN H H 1 8.944 0.000 . . . . . . . 57 ASN HN . 50023 1 177 . 1 . 1 57 57 ASN CA C 13 54.041 0.000 . . . . . . . 57 ASN CA . 50023 1 178 . 1 . 1 57 57 ASN CB C 13 37.765 0.000 . . . . . . . 57 ASN CB . 50023 1 179 . 1 . 1 57 57 ASN N N 15 116.945 0.000 . . . . . . . 57 ASN N . 50023 1 180 . 1 . 1 58 58 GLN H H 1 7.517 0.000 . . . . . . . 58 GLN HN . 50023 1 181 . 1 . 1 58 58 GLN CA C 13 55.582 0.000 . . . . . . . 58 GLN CA . 50023 1 182 . 1 . 1 58 58 GLN CB C 13 35.220 0.000 . . . . . . . 58 GLN CB . 50023 1 183 . 1 . 1 58 58 GLN N N 15 116.289 0.000 . . . . . . . 58 GLN N . 50023 1 184 . 1 . 1 59 59 HIS H H 1 7.788 0.000 . . . . . . . 59 HIS HN . 50023 1 185 . 1 . 1 59 59 HIS CA C 13 53.372 0.000 . . . . . . . 59 HIS CA . 50023 1 186 . 1 . 1 59 59 HIS CB C 13 34.550 0.000 . . . . . . . 59 HIS CB . 50023 1 187 . 1 . 1 59 59 HIS N N 15 118.070 0.000 . . . . . . . 59 HIS N . 50023 1 188 . 1 . 1 60 60 TYR H H 1 8.545 0.000 . . . . . . . 60 TYR HN . 50023 1 189 . 1 . 1 60 60 TYR CA C 13 57.926 0.000 . . . . . . . 60 TYR CA . 50023 1 190 . 1 . 1 60 60 TYR CB C 13 42.856 0.000 . . . . . . . 60 TYR CB . 50023 1 191 . 1 . 1 60 60 TYR N N 15 116.383 0.000 . . . . . . . 60 TYR N . 50023 1 192 . 1 . 1 61 61 ASP H H 1 8.746 0.000 . . . . . . . 61 ASP HN . 50023 1 193 . 1 . 1 61 61 ASP CB C 13 47.544 6.899 . . . . . . . 61 ASP CB . 50023 1 194 . 1 . 1 61 61 ASP N N 15 124.914 0.000 . . . . . . . 61 ASP N . 50023 1 195 . 1 . 1 62 62 LEU H H 1 9.192 0.000 . . . . . . . 62 LEU HN . 50023 1 196 . 1 . 1 62 62 LEU CA C 13 53.238 0.000 . . . . . . . 62 LEU CA . 50023 1 197 . 1 . 1 62 62 LEU CB C 13 44.932 0.000 . . . . . . . 62 LEU CB . 50023 1 198 . 1 . 1 62 62 LEU N N 15 124.726 0.000 . . . . . . . 62 LEU N . 50023 1 199 . 1 . 1 63 63 TYR H H 1 8.930 0.000 . . . . . . . 63 TYR HN . 50023 1 200 . 1 . 1 63 63 TYR CA C 13 57.725 0.000 . . . . . . . 63 TYR CA . 50023 1 201 . 1 . 1 63 63 TYR CB C 13 39.440 0.000 . . . . . . . 63 TYR CB . 50023 1 202 . 1 . 1 63 63 TYR N N 15 121.539 0.000 . . . . . . . 63 TYR N . 50023 1 203 . 1 . 1 64 64 VAL H H 1 9.137 0.000 . . . . . . . 64 VAL HN . 50023 1 204 . 1 . 1 64 64 VAL CA C 13 61.342 0.000 . . . . . . . 64 VAL CA . 50023 1 205 . 1 . 1 64 64 VAL CB C 13 35.086 0.000 . . . . . . . 64 VAL CB . 50023 1 206 . 1 . 1 64 64 VAL N N 15 122.758 0.000 . . . . . . . 64 VAL N . 50023 1 207 . 1 . 1 65 65 GLY H H 1 9.942 0.000 . . . . . . . 65 GLY HN . 50023 1 208 . 1 . 1 65 65 GLY CA C 13 44.396 0.000 . . . . . . . 65 GLY CA . 50023 1 209 . 1 . 1 65 65 GLY N N 15 116.477 0.000 . . . . . . . 65 GLY N . 50023 1 210 . 1 . 1 66 66 LYS H H 1 8.638 0.000 . . . . . . . 66 LYS HN . 50023 1 211 . 1 . 1 66 66 LYS CA C 13 59.869 0.000 . . . . . . . 66 LYS CA . 50023 1 212 . 1 . 1 66 66 LYS CB C 13 33.143 0.000 . . . . . . . 66 LYS CB . 50023 1 213 . 1 . 1 66 66 LYS N N 15 119.570 0.000 . . . . . . . 66 LYS N . 50023 1 214 . 1 . 1 67 67 THR H H 1 8.171 0.000 . . . . . . . 67 THR HN . 50023 1 215 . 1 . 1 67 67 THR CA C 13 60.739 0.000 . . . . . . . 67 THR CA . 50023 1 216 . 1 . 1 67 67 THR CB C 13 69.246 0.000 . . . . . . . 67 THR CB . 50023 1 217 . 1 . 1 67 67 THR N N 15 129.320 0.000 . . . . . . . 67 THR N . 50023 1 218 . 1 . 1 68 68 ASP H H 1 7.150 0.000 . . . . . . . 68 ASP HN . 50023 1 219 . 1 . 1 68 68 ASP CA C 13 55.649 0.000 . . . . . . . 68 ASP CA . 50023 1 220 . 1 . 1 68 68 ASP CB C 13 43.057 0.000 . . . . . . . 68 ASP CB . 50023 1 221 . 1 . 1 68 68 ASP N N 15 122.758 0.000 . . . . . . . 68 ASP N . 50023 1 222 . 1 . 1 69 69 SER H H 1 8.682 0.000 . . . . . . . 69 SER HN . 50023 1 223 . 1 . 1 69 69 SER CA C 13 56.319 0.000 . . . . . . . 69 SER CA . 50023 1 224 . 1 . 1 69 69 SER CB C 13 67.772 0.000 . . . . . . . 69 SER CB . 50023 1 225 . 1 . 1 69 69 SER N N 15 111.696 0.000 . . . . . . . 69 SER N . 50023 1 226 . 1 . 1 70 70 ILE H H 1 8.554 0.000 . . . . . . . 70 ILE HN . 50023 1 227 . 1 . 1 70 70 ILE CA C 13 59.802 0.000 . . . . . . . 70 ILE CA . 50023 1 228 . 1 . 1 70 70 ILE CB C 13 43.257 0.000 . . . . . . . 70 ILE CB . 50023 1 229 . 1 . 1 70 70 ILE N N 15 119.008 0.000 . . . . . . . 70 ILE N . 50023 1 230 . 1 . 1 71 71 THR H H 1 9.093 0.000 . . . . . . . 71 THR HN . 50023 1 231 . 1 . 1 71 71 THR CA C 13 63.151 0.000 . . . . . . . 71 THR CA . 50023 1 232 . 1 . 1 71 71 THR CB C 13 69.782 0.000 . . . . . . . 71 THR CB . 50023 1 233 . 1 . 1 71 71 THR N N 15 123.789 0.000 . . . . . . . 71 THR N . 50023 1 234 . 1 . 1 72 72 ILE H H 1 9.064 0.000 . . . . . . . 72 ILE HN . 50023 1 235 . 1 . 1 72 72 ILE CA C 13 59.936 0.000 . . . . . . . 72 ILE CA . 50023 1 236 . 1 . 1 72 72 ILE CB C 13 40.042 0.000 . . . . . . . 72 ILE CB . 50023 1 237 . 1 . 1 72 72 ILE N N 15 129.039 0.000 . . . . . . . 72 ILE N . 50023 1 238 . 1 . 1 73 73 SER H H 1 9.679 0.000 . . . . . . . 73 SER HN . 50023 1 239 . 1 . 1 73 73 SER CA C 13 56.252 0.000 . . . . . . . 73 SER CA . 50023 1 240 . 1 . 1 73 73 SER CB C 13 66.031 0.000 . . . . . . . 73 SER CB . 50023 1 241 . 1 . 1 73 73 SER N N 15 120.508 0.000 . . . . . . . 73 SER N . 50023 1 242 . 1 . 1 74 74 VAL H H 1 8.525 0.000 . . . . . . . 74 VAL HN . 50023 1 243 . 1 . 1 74 74 VAL CA C 13 61.275 0.000 . . . . . . . 74 VAL CA . 50023 1 244 . 1 . 1 74 74 VAL CB C 13 32.809 0.000 . . . . . . . 74 VAL CB . 50023 1 245 . 1 . 1 74 74 VAL N N 15 122.102 0.000 . . . . . . . 74 VAL N . 50023 1 246 . 1 . 1 75 75 TRP H H 1 8.606 0.000 . . . . . . . 75 TRP HN . 50023 1 247 . 1 . 1 75 75 TRP CA C 13 54.912 0.000 . . . . . . . 75 TRP CA . 50023 1 248 . 1 . 1 75 75 TRP CB C 13 33.813 0.000 . . . . . . . 75 TRP CB . 50023 1 249 . 1 . 1 75 75 TRP N N 15 124.539 0.000 . . . . . . . 75 TRP N . 50023 1 250 . 1 . 1 76 76 ASN H H 1 9.795 0.000 . . . . . . . 76 ASN HN . 50023 1 251 . 1 . 1 76 76 ASN CA C 13 51.094 0.000 . . . . . . . 76 ASN CA . 50023 1 252 . 1 . 1 76 76 ASN CB C 13 38.569 0.000 . . . . . . . 76 ASN CB . 50023 1 253 . 1 . 1 76 76 ASN N N 15 116.383 0.000 . . . . . . . 76 ASN N . 50023 1 254 . 1 . 1 77 77 HIS H H 1 9.944 0.000 . . . . . . . 77 HIS HN . 50023 1 255 . 1 . 1 77 77 HIS CA C 13 61.128 0.000 . . . . . . . 77 HIS CA . 50023 1 256 . 1 . 1 77 77 HIS CB C 13 32.286 0.000 . . . . . . . 77 HIS CB . 50023 1 257 . 1 . 1 77 77 HIS N N 15 127.820 0.000 . . . . . . . 77 HIS N . 50023 1 258 . 1 . 1 78 78 LYS H H 1 7.748 0.000 . . . . . . . 78 LYS HN . 50023 1 259 . 1 . 1 78 78 LYS CA C 13 59.199 0.000 . . . . . . . 78 LYS CA . 50023 1 260 . 1 . 1 78 78 LYS CB C 13 33.344 0.000 . . . . . . . 78 LYS CB . 50023 1 261 . 1 . 1 78 78 LYS N N 15 112.680 0.000 . . . . . . . 78 LYS N . 50023 1 262 . 1 . 1 79 79 LYS H H 1 7.643 0.000 . . . . . . . 79 LYS HN . 50023 1 263 . 1 . 1 79 79 LYS N N 15 114.321 0.000 . . . . . . . 79 LYS N . 50023 1 264 . 1 . 1 80 80 ILE CA C 13 64.222 0.000 . . . . . . . 80 ILE CA . 50023 1 265 . 1 . 1 80 80 ILE CB C 13 38.904 0.000 . . . . . . . 80 ILE CB . 50023 1 266 . 1 . 1 81 81 HIS H H 1 8.324 0.000 . . . . . . . 81 HIS HN . 50023 1 267 . 1 . 1 81 81 HIS CA C 13 56.922 0.000 . . . . . . . 81 HIS CA . 50023 1 268 . 1 . 1 81 81 HIS CB C 13 30.531 0.000 . . . . . . . 81 HIS CB . 50023 1 269 . 1 . 1 81 81 HIS N N 15 117.789 0.000 . . . . . . . 81 HIS N . 50023 1 270 . 1 . 1 82 82 LYS H H 1 7.557 0.000 . . . . . . . 82 LYS HN . 50023 1 271 . 1 . 1 82 82 LYS CA C 13 57.926 0.000 . . . . . . . 82 LYS CA . 50023 1 272 . 1 . 1 82 82 LYS CB C 13 32.407 0.000 . . . . . . . 82 LYS CB . 50023 1 273 . 1 . 1 82 82 LYS N N 15 120.695 0.000 . . . . . . . 82 LYS N . 50023 1 274 . 1 . 1 83 83 LYS H H 1 7.554 0.000 . . . . . . . 83 LYS HN . 50023 1 275 . 1 . 1 83 83 LYS N N 15 115.445 0.000 . . . . . . . 83 LYS N . 50023 1 276 . 1 . 1 84 84 GLN CA C 13 57.792 0.000 . . . . . . . 84 GLN CA . 50023 1 277 . 1 . 1 84 84 GLN CB C 13 28.187 0.000 . . . . . . . 84 GLN CB . 50023 1 278 . 1 . 1 85 85 GLY H H 1 8.768 0.000 . . . . . . . 85 GLY HN . 50023 1 279 . 1 . 1 85 85 GLY CA C 13 46.104 0.235 . . . . . . . 85 GLY CA . 50023 1 280 . 1 . 1 85 85 GLY N N 15 113.226 0.000 . . . . . . . 85 GLY N . 50023 1 281 . 1 . 1 86 86 ALA H H 1 7.949 0.000 . . . . . . . 86 ALA HN . 50023 1 282 . 1 . 1 86 86 ALA CA C 13 53.606 0.100 . . . . . . . 86 ALA CA . 50023 1 283 . 1 . 1 86 86 ALA CB C 13 20.551 0.067 . . . . . . . 86 ALA CB . 50023 1 284 . 1 . 1 86 86 ALA N N 15 123.789 0.000 . . . . . . . 86 ALA N . 50023 1 285 . 1 . 1 87 87 GLY H H 1 8.985 0.000 . . . . . . . 87 GLY HN . 50023 1 286 . 1 . 1 87 87 GLY CA C 13 46.874 0.201 . . . . . . . 87 GLY CA . 50023 1 287 . 1 . 1 87 87 GLY N N 15 129.320 0.000 . . . . . . . 87 GLY N . 50023 1 288 . 1 . 1 88 88 PHE H H 1 8.083 0.000 . . . . . . . 88 PHE HN . 50023 1 289 . 1 . 1 88 88 PHE CA C 13 60.203 0.201 . . . . . . . 88 PHE CA . 50023 1 290 . 1 . 1 88 88 PHE CB C 13 39.272 0.101 . . . . . . . 88 PHE CB . 50023 1 291 . 1 . 1 88 88 PHE N N 15 121.258 0.000 . . . . . . . 88 PHE N . 50023 1 292 . 1 . 1 89 89 LEU H H 1 8.234 0.000 . . . . . . . 89 LEU HN . 50023 1 293 . 1 . 1 89 89 LEU CA C 13 53.840 0.000 . . . . . . . 89 LEU CA . 50023 1 294 . 1 . 1 89 89 LEU CB C 13 44.061 0.000 . . . . . . . 89 LEU CB . 50023 1 295 . 1 . 1 89 89 LEU N N 15 126.601 0.000 . . . . . . . 89 LEU N . 50023 1 296 . 1 . 1 90 90 GLY CA C 13 45.535 0.000 . . . . . . . 90 GLY CA . 50023 1 297 . 1 . 1 91 91 CYS H H 1 9.263 0.000 . . . . . . . 91 CYS HN . 50023 1 298 . 1 . 1 91 91 CYS CA C 13 55.850 0.000 . . . . . . . 91 CYS CA . 50023 1 299 . 1 . 1 91 91 CYS CB C 13 33.277 0.000 . . . . . . . 91 CYS CB . 50023 1 300 . 1 . 1 91 91 CYS N N 15 114.977 0.000 . . . . . . . 91 CYS N . 50023 1 301 . 1 . 1 92 92 VAL H H 1 9.230 0.000 . . . . . . . 92 VAL HN . 50023 1 302 . 1 . 1 92 92 VAL CA C 13 61.945 0.000 . . . . . . . 92 VAL CA . 50023 1 303 . 1 . 1 92 92 VAL CB C 13 35.555 0.000 . . . . . . . 92 VAL CB . 50023 1 304 . 1 . 1 92 92 VAL N N 15 116.102 0.000 . . . . . . . 92 VAL N . 50023 1 305 . 1 . 1 93 93 ARG H H 1 8.651 0.000 . . . . . . . 93 ARG HN . 50023 1 306 . 1 . 1 93 93 ARG CA C 13 54.979 0.000 . . . . . . . 93 ARG CA . 50023 1 307 . 1 . 1 93 93 ARG CB C 13 31.603 0.000 . . . . . . . 93 ARG CB . 50023 1 308 . 1 . 1 93 93 ARG N N 15 125.476 0.000 . . . . . . . 93 ARG N . 50023 1 309 . 1 . 1 94 94 LEU H H 1 9.632 0.000 . . . . . . . 94 LEU HN . 50023 1 310 . 1 . 1 94 94 LEU CA C 13 53.104 0.000 . . . . . . . 94 LEU CA . 50023 1 311 . 1 . 1 94 94 LEU CB C 13 42.521 0.000 . . . . . . . 94 LEU CB . 50023 1 312 . 1 . 1 94 94 LEU N N 15 127.351 0.000 . . . . . . . 94 LEU N . 50023 1 313 . 1 . 1 95 95 LEU H H 1 8.125 0.000 . . . . . . . 95 LEU HN . 50023 1 314 . 1 . 1 95 95 LEU CA C 13 54.424 0.000 . . . . . . . 95 LEU CA . 50023 1 315 . 1 . 1 95 95 LEU CB C 13 42.186 0.000 . . . . . . . 95 LEU CB . 50023 1 316 . 1 . 1 95 95 LEU N N 15 122.289 0.000 . . . . . . . 95 LEU N . 50023 1 317 . 1 . 1 96 96 SER H H 1 8.847 0.000 . . . . . . . 96 SER HN . 50023 1 318 . 1 . 1 96 96 SER N N 15 116.195 0.000 . . . . . . . 96 SER N . 50023 1 319 . 1 . 1 97 97 ASN CA C 13 56.319 0.000 . . . . . . . 97 ASN CA . 50023 1 320 . 1 . 1 97 97 ASN CB C 13 37.363 0.000 . . . . . . . 97 ASN CB . 50023 1 321 . 1 . 1 98 98 ALA H H 1 7.361 0.000 . . . . . . . 98 ALA HN . 50023 1 322 . 1 . 1 98 98 ALA CA C 13 54.979 0.000 . . . . . . . 98 ALA CA . 50023 1 323 . 1 . 1 98 98 ALA CB C 13 19.211 0.000 . . . . . . . 98 ALA CB . 50023 1 324 . 1 . 1 98 98 ALA N N 15 124.820 0.000 . . . . . . . 98 ALA N . 50023 1 325 . 1 . 1 99 99 ILE H H 1 8.290 0.000 . . . . . . . 99 ILE HN . 50023 1 326 . 1 . 1 99 99 ILE CA C 13 66.634 0.000 . . . . . . . 99 ILE CA . 50023 1 327 . 1 . 1 99 99 ILE CB C 13 38.301 0.000 . . . . . . . 99 ILE CB . 50023 1 328 . 1 . 1 99 99 ILE N N 15 119.195 0.000 . . . . . . . 99 ILE N . 50023 1 329 . 1 . 1 100 100 SER H H 1 7.775 0.000 . . . . . . . 100 SER HN . 50023 1 330 . 1 . 1 100 100 SER CA C 13 62.064 0.000 . . . . . . . 100 SER CA . 50023 1 331 . 1 . 1 100 100 SER CB C 13 63.017 0.000 . . . . . . . 100 SER CB . 50023 1 332 . 1 . 1 100 100 SER N N 15 111.508 0.000 . . . . . . . 100 SER N . 50023 1 333 . 1 . 1 101 101 ARG H H 1 7.465 0.000 . . . . . . . 101 ARG HN . 50023 1 334 . 1 . 1 101 101 ARG CA C 13 58.328 0.000 . . . . . . . 101 ARG CA . 50023 1 335 . 1 . 1 101 101 ARG CB C 13 31.134 0.000 . . . . . . . 101 ARG CB . 50023 1 336 . 1 . 1 101 101 ARG N N 15 118.727 0.000 . . . . . . . 101 ARG N . 50023 1 337 . 1 . 1 102 102 LEU H H 1 8.328 0.000 . . . . . . . 102 LEU HN . 50023 1 338 . 1 . 1 102 102 LEU CA C 13 55.917 0.000 . . . . . . . 102 LEU CA . 50023 1 339 . 1 . 1 102 102 LEU CB C 13 44.262 0.000 . . . . . . . 102 LEU CB . 50023 1 340 . 1 . 1 102 102 LEU N N 15 115.727 0.000 . . . . . . . 102 LEU N . 50023 1 341 . 1 . 1 103 103 LYS H H 1 8.156 0.000 . . . . . . . 103 LYS HN . 50023 1 342 . 1 . 1 103 103 LYS CA C 13 58.261 0.000 . . . . . . . 103 LYS CA . 50023 1 343 . 1 . 1 103 103 LYS CB C 13 32.072 0.000 . . . . . . . 103 LYS CB . 50023 1 344 . 1 . 1 103 103 LYS N N 15 123.508 0.000 . . . . . . . 103 LYS N . 50023 1 345 . 1 . 1 104 104 ASP H H 1 9.306 0.000 . . . . . . . 104 ASP HN . 50023 1 346 . 1 . 1 104 104 ASP CA C 13 57.055 0.000 . . . . . . . 104 ASP CA . 50023 1 347 . 1 . 1 104 104 ASP CB C 13 39.239 0.000 . . . . . . . 104 ASP CB . 50023 1 348 . 1 . 1 104 104 ASP N N 15 115.070 0.000 . . . . . . . 104 ASP N . 50023 1 349 . 1 . 1 105 105 THR H H 1 7.507 0.000 . . . . . . . 105 THR HN . 50023 1 350 . 1 . 1 105 105 THR CA C 13 61.878 0.000 . . . . . . . 105 THR CA . 50023 1 351 . 1 . 1 105 105 THR CB C 13 70.720 0.000 . . . . . . . 105 THR CB . 50023 1 352 . 1 . 1 105 105 THR N N 15 129.039 0.000 . . . . . . . 105 THR N . 50023 1 353 . 1 . 1 106 106 GLY H H 1 8.943 0.000 . . . . . . . 106 GLY HN . 50023 1 354 . 1 . 1 106 106 GLY CA C 13 44.262 0.000 . . . . . . . 106 GLY CA . 50023 1 355 . 1 . 1 106 106 GLY N N 15 112.727 0.000 . . . . . . . 106 GLY N . 50023 1 356 . 1 . 1 107 107 TYR H H 1 8.266 0.000 . . . . . . . 107 TYR HN . 50023 1 357 . 1 . 1 107 107 TYR CA C 13 60.003 0.000 . . . . . . . 107 TYR CA . 50023 1 358 . 1 . 1 107 107 TYR CB C 13 38.167 0.000 . . . . . . . 107 TYR CB . 50023 1 359 . 1 . 1 107 107 TYR N N 15 117.602 0.000 . . . . . . . 107 TYR N . 50023 1 360 . 1 . 1 108 108 GLN H H 1 9.453 0.000 . . . . . . . 108 GLN HN . 50023 1 361 . 1 . 1 108 108 GLN CA C 13 53.974 0.000 . . . . . . . 108 GLN CA . 50023 1 362 . 1 . 1 108 108 GLN CB C 13 30.598 0.000 . . . . . . . 108 GLN CB . 50023 1 363 . 1 . 1 108 108 GLN N N 15 121.914 0.000 . . . . . . . 108 GLN N . 50023 1 364 . 1 . 1 109 109 ARG H H 1 8.674 0.000 . . . . . . . 109 ARG HN . 50023 1 365 . 1 . 1 109 109 ARG CA C 13 55.381 0.000 . . . . . . . 109 ARG CA . 50023 1 366 . 1 . 1 109 109 ARG CB C 13 31.067 0.000 . . . . . . . 109 ARG CB . 50023 1 367 . 1 . 1 109 109 ARG N N 15 122.664 0.000 . . . . . . . 109 ARG N . 50023 1 368 . 1 . 1 110 110 LEU H H 1 9.268 0.000 . . . . . . . 110 LEU HN . 50023 1 369 . 1 . 1 110 110 LEU CA C 13 53.506 0.000 . . . . . . . 110 LEU CA . 50023 1 370 . 1 . 1 110 110 LEU CB C 13 44.731 0.000 . . . . . . . 110 LEU CB . 50023 1 371 . 1 . 1 110 110 LEU N N 15 126.320 0.000 . . . . . . . 110 LEU N . 50023 1 372 . 1 . 1 111 111 ASP H H 1 8.568 0.000 . . . . . . . 111 ASP HN . 50023 1 373 . 1 . 1 111 111 ASP CA C 13 55.582 0.000 . . . . . . . 111 ASP CA . 50023 1 374 . 1 . 1 111 111 ASP CB C 13 41.114 0.000 . . . . . . . 111 ASP CB . 50023 1 375 . 1 . 1 111 111 ASP N N 15 122.570 0.000 . . . . . . . 111 ASP N . 50023 1 376 . 1 . 1 112 112 LEU H H 1 8.035 0.002 . . . . . . . 112 LEU HN . 50023 1 377 . 1 . 1 112 112 LEU CA C 13 55.381 0.000 . . . . . . . 112 LEU CA . 50023 1 378 . 1 . 1 112 112 LEU CB C 13 42.789 0.000 . . . . . . . 112 LEU CB . 50023 1 379 . 1 . 1 112 112 LEU N N 15 120.883 0.000 . . . . . . . 112 LEU N . 50023 1 380 . 1 . 1 113 113 CYS H H 1 9.692 0.000 . . . . . . . 113 CYS HN . 50023 1 381 . 1 . 1 113 113 CYS CA C 13 58.244 0.000 . . . . . . . 113 CYS CA . 50023 1 382 . 1 . 1 113 113 CYS CB C 13 31.670 0.000 . . . . . . . 113 CYS CB . 50023 1 383 . 1 . 1 113 113 CYS N N 15 118.258 0.000 . . . . . . . 113 CYS N . 50023 1 384 . 1 . 1 114 114 LYS H H 1 8.478 0.000 . . . . . . . 114 LYS HN . 50023 1 385 . 1 . 1 114 114 LYS CA C 13 57.591 0.000 . . . . . . . 114 LYS CA . 50023 1 386 . 1 . 1 114 114 LYS CB C 13 34.684 0.000 . . . . . . . 114 LYS CB . 50023 1 387 . 1 . 1 114 114 LYS N N 15 120.414 0.000 . . . . . . . 114 LYS N . 50023 1 388 . 1 . 1 115 115 LEU H H 1 8.936 0.000 . . . . . . . 115 LEU HN . 50023 1 389 . 1 . 1 115 115 LEU CA C 13 58.462 0.000 . . . . . . . 115 LEU CA . 50023 1 390 . 1 . 1 115 115 LEU CB C 13 42.119 0.000 . . . . . . . 115 LEU CB . 50023 1 391 . 1 . 1 115 115 LEU N N 15 123.789 0.000 . . . . . . . 115 LEU N . 50023 1 392 . 1 . 1 116 116 ASN H H 1 7.473 0.000 . . . . . . . 116 ASN HN . 50023 1 393 . 1 . 1 116 116 ASN N N 15 114.508 0.000 . . . . . . . 116 ASN N . 50023 1 394 . 1 . 1 117 117 PRO CA C 13 65.495 0.000 . . . . . . . 117 PRO CA . 50023 1 395 . 1 . 1 117 117 PRO CB C 13 32.206 0.000 . . . . . . . 117 PRO CB . 50023 1 396 . 1 . 1 118 118 SER H H 1 7.860 0.000 . . . . . . . 118 SER HN . 50023 1 397 . 1 . 1 118 118 SER CA C 13 58.596 0.000 . . . . . . . 118 SER CA . 50023 1 398 . 1 . 1 118 118 SER CB C 13 63.687 0.000 . . . . . . . 118 SER CB . 50023 1 399 . 1 . 1 118 118 SER N N 15 108.883 0.000 . . . . . . . 118 SER N . 50023 1 400 . 1 . 1 119 119 ASP H H 1 7.827 0.000 . . . . . . . 119 ASP HN . 50023 1 401 . 1 . 1 119 119 ASP CA C 13 55.716 0.000 . . . . . . . 119 ASP CA . 50023 1 402 . 1 . 1 119 119 ASP CB C 13 40.913 0.000 . . . . . . . 119 ASP CB . 50023 1 403 . 1 . 1 119 119 ASP N N 15 124.258 0.000 . . . . . . . 119 ASP N . 50023 1 404 . 1 . 1 120 120 THR H H 1 8.478 0.000 . . . . . . . 120 THR HN . 50023 1 405 . 1 . 1 120 120 THR CA C 13 63.151 0.000 . . . . . . . 120 THR CA . 50023 1 406 . 1 . 1 120 120 THR CB C 13 69.648 0.000 . . . . . . . 120 THR CB . 50023 1 407 . 1 . 1 120 120 THR N N 15 112.633 0.000 . . . . . . . 120 THR N . 50023 1 408 . 1 . 1 121 121 ASP H H 1 8.029 0.000 . . . . . . . 121 ASP HN . 50023 1 409 . 1 . 1 121 121 ASP CA C 13 55.113 0.000 . . . . . . . 121 ASP CA . 50023 1 410 . 1 . 1 121 121 ASP CB C 13 41.583 0.000 . . . . . . . 121 ASP CB . 50023 1 411 . 1 . 1 121 121 ASP N N 15 122.851 0.000 . . . . . . . 121 ASP N . 50023 1 412 . 1 . 1 122 122 ALA H H 1 8.369 0.000 . . . . . . . 122 ALA HN . 50023 1 413 . 1 . 1 122 122 ALA CA C 13 52.568 0.000 . . . . . . . 122 ALA CA . 50023 1 414 . 1 . 1 122 122 ALA CB C 13 19.747 0.000 . . . . . . . 122 ALA CB . 50023 1 415 . 1 . 1 122 122 ALA N N 15 125.851 0.000 . . . . . . . 122 ALA N . 50023 1 416 . 1 . 1 123 123 VAL H H 1 8.027 0.000 . . . . . . . 123 VAL HN . 50023 1 417 . 1 . 1 123 123 VAL CA C 13 61.409 0.000 . . . . . . . 123 VAL CA . 50023 1 418 . 1 . 1 123 123 VAL CB C 13 34.617 0.000 . . . . . . . 123 VAL CB . 50023 1 419 . 1 . 1 123 123 VAL N N 15 117.039 0.000 . . . . . . . 123 VAL N . 50023 1 420 . 1 . 1 124 124 ARG H H 1 7.930 0.000 . . . . . . . 124 ARG HN . 50023 1 421 . 1 . 1 124 124 ARG CA C 13 55.850 0.000 . . . . . . . 124 ARG CA . 50023 1 422 . 1 . 1 124 124 ARG CB C 13 34.751 0.000 . . . . . . . 124 ARG CB . 50023 1 423 . 1 . 1 124 124 ARG N N 15 123.414 0.000 . . . . . . . 124 ARG N . 50023 1 424 . 1 . 1 125 125 GLY H H 1 8.290 0.000 . . . . . . . 125 GLY HN . 50023 1 425 . 1 . 1 125 125 GLY CA C 13 45.535 0.000 . . . . . . . 125 GLY CA . 50023 1 426 . 1 . 1 125 125 GLY N N 15 108.039 0.000 . . . . . . . 125 GLY N . 50023 1 427 . 1 . 1 126 126 GLN H H 1 8.401 0.000 . . . . . . . 126 GLN HN . 50023 1 428 . 1 . 1 126 126 GLN CA C 13 54.845 0.000 . . . . . . . 126 GLN CA . 50023 1 429 . 1 . 1 126 126 GLN CB C 13 34.818 0.000 . . . . . . . 126 GLN CB . 50023 1 430 . 1 . 1 126 126 GLN N N 15 114.695 0.000 . . . . . . . 126 GLN N . 50023 1 431 . 1 . 1 127 127 ILE H H 1 9.266 0.000 . . . . . . . 127 ILE HN . 50023 1 432 . 1 . 1 127 127 ILE CA C 13 51.798 7.603 . . . . . . . 127 ILE CA . 50023 1 433 . 1 . 1 127 127 ILE N N 15 117.977 0.000 . . . . . . . 127 ILE N . 50023 1 434 . 1 . 1 128 128 VAL H H 1 8.704 0.000 . . . . . . . 128 VAL HN . 50023 1 435 . 1 . 1 128 128 VAL CA C 13 61.677 0.000 . . . . . . . 128 VAL CA . 50023 1 436 . 1 . 1 128 128 VAL CB C 13 32.742 0.000 . . . . . . . 128 VAL CB . 50023 1 437 . 1 . 1 128 128 VAL N N 15 125.851 0.000 . . . . . . . 128 VAL N . 50023 1 438 . 1 . 1 129 129 VAL H H 1 8.705 0.000 . . . . . . . 129 VAL HN . 50023 1 439 . 1 . 1 129 129 VAL CA C 13 57.993 0.000 . . . . . . . 129 VAL CA . 50023 1 440 . 1 . 1 129 129 VAL CB C 13 36.961 0.000 . . . . . . . 129 VAL CB . 50023 1 441 . 1 . 1 129 129 VAL N N 15 118.070 0.000 . . . . . . . 129 VAL N . 50023 1 442 . 1 . 1 130 130 SER H H 1 8.819 0.000 . . . . . . . 130 SER HN . 50023 1 443 . 1 . 1 130 130 SER CA C 13 57.122 0.000 . . . . . . . 130 SER CA . 50023 1 444 . 1 . 1 130 130 SER CB C 13 66.634 0.000 . . . . . . . 130 SER CB . 50023 1 445 . 1 . 1 130 130 SER N N 15 113.289 0.000 . . . . . . . 130 SER N . 50023 1 446 . 1 . 1 131 131 LEU H H 1 9.696 0.000 . . . . . . . 131 LEU HN . 50023 1 447 . 1 . 1 131 131 LEU CA C 13 55.247 0.000 . . . . . . . 131 LEU CA . 50023 1 448 . 1 . 1 131 131 LEU CB C 13 45.200 0.000 . . . . . . . 131 LEU CB . 50023 1 449 . 1 . 1 131 131 LEU N N 15 125.195 0.000 . . . . . . . 131 LEU N . 50023 1 450 . 1 . 1 132 132 GLN H H 1 9.052 0.000 . . . . . . . 132 GLN HN . 50023 1 451 . 1 . 1 132 132 GLN CA C 13 54.041 0.000 . . . . . . . 132 GLN CA . 50023 1 452 . 1 . 1 132 132 GLN CB C 13 33.746 0.000 . . . . . . . 132 GLN CB . 50023 1 453 . 1 . 1 132 132 GLN N N 15 125.383 0.000 . . . . . . . 132 GLN N . 50023 1 454 . 1 . 1 133 133 THR H H 1 10.627 0.000 . . . . . . . 133 THR HN . 50023 1 455 . 1 . 1 133 133 THR CA C 13 65.495 0.000 . . . . . . . 133 THR CA . 50023 1 456 . 1 . 1 133 133 THR CB C 13 68.509 0.000 . . . . . . . 133 THR CB . 50023 1 457 . 1 . 1 133 133 THR N N 15 126.320 0.000 . . . . . . . 133 THR N . 50023 1 458 . 1 . 1 134 134 ARG H H 1 8.253 0.000 . . . . . . . 134 ARG HN . 50023 1 459 . 1 . 1 134 134 ARG CA C 13 54.242 0.000 . . . . . . . 134 ARG CA . 50023 1 460 . 1 . 1 134 134 ARG CB C 13 31.737 0.000 . . . . . . . 134 ARG CB . 50023 1 461 . 1 . 1 134 134 ARG N N 15 126.226 0.000 . . . . . . . 134 ARG N . 50023 1 stop_ save_