data_51440 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51440 _Entry.Title ; Identification and characterization of an RRM-containing, RNA binding protein in Acinetobacter Baumannii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-13 _Entry.Accession_date 2022-05-13 _Entry.Last_release_date 2022-05-13 _Entry.Original_release_date 2022-05-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Caterina Ciani . . . . 51440 2 Anna Perez-Rafols . . . . 51440 3 Isabelle Bonomo . . . . 51440 4 Mariachiara Micaelli . . . . 51440 5 Alfonso Esposito . . . . 51440 6 Chiara Zucal . . . . 51440 7 Romina Belli . . . . 51440 8 'Vito Giuseppe' D'Agostino . . . . 51440 9 Irene Bianconi . . . . 51440 10 Vito Calderone . . . . 51440 11 Linda Cerofolini . . . . 51440 12 Marco Fragai . . . . 51440 13 Alessandro Provenzani . . . . 51440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 232 51440 '15N chemical shifts' 78 51440 '1H chemical shifts' 78 51440 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 . . 2022-09-19 . original BMRB . 51440 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51440 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35883478 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification and characterization of an RRM-containing, RNA binding protein in Acinetobacter Baumannii ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 12 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 922 _Citation.Page_last 922 _Citation.Year 2022 _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 Caterina Ciani C. . . . 51440 1 2 Anna Perez-Rafols A. . . . 51440 1 3 Isabelle Bonomo I. . . . 51440 1 4 Mariachiara Micaelli M. . . . 51440 1 5 Alfonso Esposito A. . . . 51440 1 6 Chiara Zucal C. . . . 51440 1 7 Romina Belli R. . . . 51440 1 8 'Vito Giuseppe' D'Agostino V. G. . . 51440 1 9 Irene Bianconi I. . . . 51440 1 10 Vito Calderone V. . . . 51440 1 11 Linda Cerofolini L. . . . 51440 1 12 Orietta Massidda O. . . . 51440 1 13 'Michael Bernard' Whalen M. B. . . 51440 1 14 Marco Fragai M. . . . 51440 1 15 Alessandro Provenzani A. . . . 51440 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'RNA binding protein, RRM-containing protein, Acinetobacter Baumannii, Solution NMR' 51440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51440 _Assembly.ID 1 _Assembly.Name AB-Elavl _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 AB-Elavl 1 $entity_1 . . yes native no no . . . 51440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51440 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHMILKCILAFLLMVNEGWK MKILVRNLDRSVTEAEVLEL FKAYGKVESCVVVTDKDTGK SKGFGFVEMPNPREAIKAIK GLNTLKVKGYGIRVKAAEEL EHHHHHH ; _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 107 _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 . MET . 51440 1 2 . HIS . 51440 1 3 . MET . 51440 1 4 . ILE . 51440 1 5 . LEU . 51440 1 6 . LYS . 51440 1 7 . CYS . 51440 1 8 . ILE . 51440 1 9 . LEU . 51440 1 10 . ALA . 51440 1 11 . PHE . 51440 1 12 . LEU . 51440 1 13 . LEU . 51440 1 14 . MET . 51440 1 15 . VAL . 51440 1 16 . ASN . 51440 1 17 . GLU . 51440 1 18 . GLY . 51440 1 19 . TRP . 51440 1 20 . LYS . 51440 1 21 . MET . 51440 1 22 . LYS . 51440 1 23 . ILE . 51440 1 24 . LEU . 51440 1 25 . VAL . 51440 1 26 . ARG . 51440 1 27 . ASN . 51440 1 28 . LEU . 51440 1 29 . ASP . 51440 1 30 . ARG . 51440 1 31 . SER . 51440 1 32 . VAL . 51440 1 33 . THR . 51440 1 34 . GLU . 51440 1 35 . ALA . 51440 1 36 . GLU . 51440 1 37 . VAL . 51440 1 38 . LEU . 51440 1 39 . GLU . 51440 1 40 . LEU . 51440 1 41 . PHE . 51440 1 42 . LYS . 51440 1 43 . ALA . 51440 1 44 . TYR . 51440 1 45 . GLY . 51440 1 46 . LYS . 51440 1 47 . VAL . 51440 1 48 . GLU . 51440 1 49 . SER . 51440 1 50 . CYS . 51440 1 51 . VAL . 51440 1 52 . VAL . 51440 1 53 . VAL . 51440 1 54 . THR . 51440 1 55 . ASP . 51440 1 56 . LYS . 51440 1 57 . ASP . 51440 1 58 . THR . 51440 1 59 . GLY . 51440 1 60 . LYS . 51440 1 61 . SER . 51440 1 62 . LYS . 51440 1 63 . GLY . 51440 1 64 . PHE . 51440 1 65 . GLY . 51440 1 66 . PHE . 51440 1 67 . VAL . 51440 1 68 . GLU . 51440 1 69 . MET . 51440 1 70 . PRO . 51440 1 71 . ASN . 51440 1 72 . PRO . 51440 1 73 . ARG . 51440 1 74 . GLU . 51440 1 75 . ALA . 51440 1 76 . ILE . 51440 1 77 . LYS . 51440 1 78 . ALA . 51440 1 79 . ILE . 51440 1 80 . LYS . 51440 1 81 . GLY . 51440 1 82 . LEU . 51440 1 83 . ASN . 51440 1 84 . THR . 51440 1 85 . LEU . 51440 1 86 . LYS . 51440 1 87 . VAL . 51440 1 88 . LYS . 51440 1 89 . GLY . 51440 1 90 . TYR . 51440 1 91 . GLY . 51440 1 92 . ILE . 51440 1 93 . ARG . 51440 1 94 . VAL . 51440 1 95 . LYS . 51440 1 96 . ALA . 51440 1 97 . ALA . 51440 1 98 . GLU . 51440 1 99 . GLU . 51440 1 100 . LEU . 51440 1 101 . GLU . 51440 1 102 . HIS . 51440 1 103 . HIS . 51440 1 104 . HIS . 51440 1 105 . HIS . 51440 1 106 . HIS . 51440 1 107 . HIS . 51440 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 . MET 1 1 51440 1 . HIS 2 2 51440 1 . MET 3 3 51440 1 . ILE 4 4 51440 1 . LEU 5 5 51440 1 . LYS 6 6 51440 1 . CYS 7 7 51440 1 . ILE 8 8 51440 1 . LEU 9 9 51440 1 . ALA 10 10 51440 1 . PHE 11 11 51440 1 . LEU 12 12 51440 1 . LEU 13 13 51440 1 . MET 14 14 51440 1 . VAL 15 15 51440 1 . ASN 16 16 51440 1 . GLU 17 17 51440 1 . GLY 18 18 51440 1 . TRP 19 19 51440 1 . LYS 20 20 51440 1 . MET 21 21 51440 1 . LYS 22 22 51440 1 . ILE 23 23 51440 1 . LEU 24 24 51440 1 . VAL 25 25 51440 1 . ARG 26 26 51440 1 . ASN 27 27 51440 1 . LEU 28 28 51440 1 . ASP 29 29 51440 1 . ARG 30 30 51440 1 . SER 31 31 51440 1 . VAL 32 32 51440 1 . THR 33 33 51440 1 . GLU 34 34 51440 1 . ALA 35 35 51440 1 . GLU 36 36 51440 1 . VAL 37 37 51440 1 . LEU 38 38 51440 1 . GLU 39 39 51440 1 . LEU 40 40 51440 1 . PHE 41 41 51440 1 . LYS 42 42 51440 1 . ALA 43 43 51440 1 . TYR 44 44 51440 1 . GLY 45 45 51440 1 . LYS 46 46 51440 1 . VAL 47 47 51440 1 . GLU 48 48 51440 1 . SER 49 49 51440 1 . CYS 50 50 51440 1 . VAL 51 51 51440 1 . VAL 52 52 51440 1 . VAL 53 53 51440 1 . THR 54 54 51440 1 . ASP 55 55 51440 1 . LYS 56 56 51440 1 . ASP 57 57 51440 1 . THR 58 58 51440 1 . GLY 59 59 51440 1 . LYS 60 60 51440 1 . SER 61 61 51440 1 . LYS 62 62 51440 1 . GLY 63 63 51440 1 . PHE 64 64 51440 1 . GLY 65 65 51440 1 . PHE 66 66 51440 1 . VAL 67 67 51440 1 . GLU 68 68 51440 1 . MET 69 69 51440 1 . PRO 70 70 51440 1 . ASN 71 71 51440 1 . PRO 72 72 51440 1 . ARG 73 73 51440 1 . GLU 74 74 51440 1 . ALA 75 75 51440 1 . ILE 76 76 51440 1 . LYS 77 77 51440 1 . ALA 78 78 51440 1 . ILE 79 79 51440 1 . LYS 80 80 51440 1 . GLY 81 81 51440 1 . LEU 82 82 51440 1 . ASN 83 83 51440 1 . THR 84 84 51440 1 . LEU 85 85 51440 1 . LYS 86 86 51440 1 . VAL 87 87 51440 1 . LYS 88 88 51440 1 . GLY 89 89 51440 1 . TYR 90 90 51440 1 . GLY 91 91 51440 1 . ILE 92 92 51440 1 . ARG 93 93 51440 1 . VAL 94 94 51440 1 . LYS 95 95 51440 1 . ALA 96 96 51440 1 . ALA 97 97 51440 1 . GLU 98 98 51440 1 . GLU 99 99 51440 1 . LEU 100 100 51440 1 . GLU 101 101 51440 1 . HIS 102 102 51440 1 . HIS 103 103 51440 1 . HIS 104 104 51440 1 . HIS 105 105 51440 1 . HIS 106 106 51440 1 . HIS 107 107 51440 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 51440 _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 . 470 organism . 'Acinetobacter Baumannii' 'Acinetobacter Baumannii' . . Bacteria . Acinetobacter Baumannii . . . . . . . . . . . . . 51440 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 51440 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-30a(+) . . . 51440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51440 _Sample.ID 1 _Sample.Name Sample_1 _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 AB-Elavl '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51440 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51440 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51440 1 4 MgCl2 'natural abundance' . . . . . . 3 . . mM . . . . 51440 1 5 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 1 . . mM . . . . 51440 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 51440 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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' 0.309 . M 51440 1 pH 6.8 . pH 51440 1 pressure 1 . atm 51440 1 temperature 298 . K 51440 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51440 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51440 1 processing . 51440 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51440 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51440 2 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 51440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE NEO 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51440 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 1 2 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 1 6 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 1 7 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51440 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 51440 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_ref _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 . . . . . 51440 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51440 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51440 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 51440 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chem_shift_list _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' . . . 51440 1 2 '3D HN(CO)CA' . . . 51440 1 3 '3D HNCA' . . . 51440 1 4 '3D HNCO' . . . 51440 1 5 '3D HN(CA)CO' . . . 51440 1 6 '3D CBCA(CO)NH' . . . 51440 1 7 '3D HNCACB' . . . 51440 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51440 1 2 $software_2 . . 51440 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 22 22 LYS H H 1 8.824 0.020 . 1 . . . . . 22 LYS H . 51440 1 2 . 1 . 1 22 22 LYS C C 13 174.972 0.3 . 1 . . . . . 22 LYS C . 51440 1 3 . 1 . 1 22 22 LYS CA C 13 56.072 0.3 . 1 . . . . . 22 LYS CA . 51440 1 4 . 1 . 1 22 22 LYS CB C 13 33.283 0.3 . 1 . . . . . 22 LYS CB . 51440 1 5 . 1 . 1 22 22 LYS N N 15 128.968 0.3 . 1 . . . . . 22 LYS N . 51440 1 6 . 1 . 1 23 23 ILE H H 1 9.608 0.020 . 1 . . . . . 23 ILE H . 51440 1 7 . 1 . 1 23 23 ILE C C 13 174.510 0.3 . 1 . . . . . 23 ILE C . 51440 1 8 . 1 . 1 23 23 ILE CA C 13 61.033 0.3 . 1 . . . . . 23 ILE CA . 51440 1 9 . 1 . 1 23 23 ILE CB C 13 40.875 0.3 . 1 . . . . . 23 ILE CB . 51440 1 10 . 1 . 1 23 23 ILE N N 15 129.358 0.3 . 1 . . . . . 23 ILE N . 51440 1 11 . 1 . 1 24 24 LEU H H 1 9.152 0.020 . 1 . . . . . 24 LEU H . 51440 1 12 . 1 . 1 24 24 LEU C C 13 174.861 0.3 . 1 . . . . . 24 LEU C . 51440 1 13 . 1 . 1 24 24 LEU CA C 13 53.969 0.3 . 1 . . . . . 24 LEU CA . 51440 1 14 . 1 . 1 24 24 LEU CB C 13 43.683 0.3 . 1 . . . . . 24 LEU CB . 51440 1 15 . 1 . 1 24 24 LEU N N 15 128.303 0.3 . 1 . . . . . 24 LEU N . 51440 1 16 . 1 . 1 25 25 VAL H H 1 8.545 0.020 . 1 . . . . . 25 VAL H . 51440 1 17 . 1 . 1 25 25 VAL C C 13 174.260 0.3 . 1 . . . . . 25 VAL C . 51440 1 18 . 1 . 1 25 25 VAL CA C 13 59.918 0.3 . 1 . . . . . 25 VAL CA . 51440 1 19 . 1 . 1 25 25 VAL CB C 13 33.659 0.3 . 1 . . . . . 25 VAL CB . 51440 1 20 . 1 . 1 25 25 VAL N N 15 124.575 0.3 . 1 . . . . . 25 VAL N . 51440 1 21 . 1 . 1 26 26 ARG H H 1 9.274 0.020 . 1 . . . . . 26 ARG H . 51440 1 22 . 1 . 1 26 26 ARG C C 13 174.919 0.3 . 1 . . . . . 26 ARG C . 51440 1 23 . 1 . 1 26 26 ARG CA C 13 54.348 0.3 . 1 . . . . . 26 ARG CA . 51440 1 24 . 1 . 1 26 26 ARG CB C 13 34.289 0.3 . 1 . . . . . 26 ARG CB . 51440 1 25 . 1 . 1 26 26 ARG N N 15 123.927 0.3 . 1 . . . . . 26 ARG N . 51440 1 26 . 1 . 1 27 27 ASN H H 1 8.900 0.020 . 1 . . . . . 27 ASN H . 51440 1 27 . 1 . 1 27 27 ASN C C 13 173.930 0.3 . 1 . . . . . 27 ASN C . 51440 1 28 . 1 . 1 27 27 ASN CA C 13 53.895 0.3 . 1 . . . . . 27 ASN CA . 51440 1 29 . 1 . 1 27 27 ASN CB C 13 38.049 0.3 . 1 . . . . . 27 ASN CB . 51440 1 30 . 1 . 1 27 27 ASN N N 15 117.715 0.3 . 1 . . . . . 27 ASN N . 51440 1 31 . 1 . 1 28 28 LEU H H 1 7.674 0.020 . 1 . . . . . 28 LEU H . 51440 1 32 . 1 . 1 28 28 LEU C C 13 177.459 0.3 . 1 . . . . . 28 LEU C . 51440 1 33 . 1 . 1 28 28 LEU CA C 13 53.140 0.3 . 1 . . . . . 28 LEU CA . 51440 1 34 . 1 . 1 28 28 LEU CB C 13 42.949 0.3 . 1 . . . . . 28 LEU CB . 51440 1 35 . 1 . 1 28 28 LEU N N 15 114.667 0.3 . 1 . . . . . 28 LEU N . 51440 1 36 . 1 . 1 29 29 ASP H H 1 8.884 0.020 . 1 . . . . . 29 ASP H . 51440 1 37 . 1 . 1 29 29 ASP C C 13 178.178 0.3 . 1 . . . . . 29 ASP C . 51440 1 38 . 1 . 1 29 29 ASP CA C 13 54.985 0.3 . 1 . . . . . 29 ASP CA . 51440 1 39 . 1 . 1 29 29 ASP CB C 13 43.672 0.3 . 1 . . . . . 29 ASP CB . 51440 1 40 . 1 . 1 29 29 ASP N N 15 124.865 0.3 . 1 . . . . . 29 ASP N . 51440 1 41 . 1 . 1 30 30 ARG H H 1 8.615 0.020 . 1 . . . . . 30 ARG H . 51440 1 42 . 1 . 1 30 30 ARG C C 13 175.351 0.3 . 1 . . . . . 30 ARG C . 51440 1 43 . 1 . 1 30 30 ARG CA C 13 58.421 0.3 . 1 . . . . . 30 ARG CA . 51440 1 44 . 1 . 1 30 30 ARG CB C 13 28.972 0.3 . 1 . . . . . 30 ARG CB . 51440 1 45 . 1 . 1 30 30 ARG N N 15 125.060 0.3 . 1 . . . . . 30 ARG N . 51440 1 46 . 1 . 1 31 31 SER H H 1 8.802 0.020 . 1 . . . . . 31 SER H . 51440 1 47 . 1 . 1 31 31 SER C C 13 175.295 0.3 . 1 . . . . . 31 SER C . 51440 1 48 . 1 . 1 31 31 SER CA C 13 59.046 0.3 . 1 . . . . . 31 SER CA . 51440 1 49 . 1 . 1 31 31 SER CB C 13 64.296 0.3 . 1 . . . . . 31 SER CB . 51440 1 50 . 1 . 1 31 31 SER N N 15 114.433 0.3 . 1 . . . . . 31 SER N . 51440 1 51 . 1 . 1 32 32 VAL H H 1 7.609 0.020 . 1 . . . . . 32 VAL H . 51440 1 52 . 1 . 1 32 32 VAL C C 13 176.663 0.3 . 1 . . . . . 32 VAL C . 51440 1 53 . 1 . 1 32 32 VAL CA C 13 63.371 0.3 . 1 . . . . . 32 VAL CA . 51440 1 54 . 1 . 1 32 32 VAL CB C 13 30.847 0.3 . 1 . . . . . 32 VAL CB . 51440 1 55 . 1 . 1 32 32 VAL N N 15 125.060 0.3 . 1 . . . . . 32 VAL N . 51440 1 56 . 1 . 1 33 33 THR H H 1 8.667 0.020 . 1 . . . . . 33 THR H . 51440 1 57 . 1 . 1 33 33 THR C C 13 175.410 0.3 . 1 . . . . . 33 THR C . 51440 1 58 . 1 . 1 33 33 THR CA C 13 60.066 0.3 . 1 . . . . . 33 THR CA . 51440 1 59 . 1 . 1 33 33 THR CB C 13 71.833 0.3 . 1 . . . . . 33 THR CB . 51440 1 60 . 1 . 1 33 33 THR N N 15 120.333 0.3 . 1 . . . . . 33 THR N . 51440 1 61 . 1 . 1 34 34 GLU H H 1 8.933 0.020 . 1 . . . . . 34 GLU H . 51440 1 62 . 1 . 1 34 34 GLU C C 13 177.732 0.3 . 1 . . . . . 34 GLU C . 51440 1 63 . 1 . 1 34 34 GLU CA C 13 60.300 0.3 . 1 . . . . . 34 GLU CA . 51440 1 64 . 1 . 1 34 34 GLU CB C 13 29.913 0.3 . 1 . . . . . 34 GLU CB . 51440 1 65 . 1 . 1 34 34 GLU N N 15 120.372 0.3 . 1 . . . . . 34 GLU N . 51440 1 66 . 1 . 1 35 35 ALA H H 1 8.154 0.020 . 1 . . . . . 35 ALA H . 51440 1 67 . 1 . 1 35 35 ALA C C 13 180.501 0.3 . 1 . . . . . 35 ALA C . 51440 1 68 . 1 . 1 35 35 ALA CA C 13 55.026 0.3 . 1 . . . . . 35 ALA CA . 51440 1 69 . 1 . 1 35 35 ALA CB C 13 18.041 0.3 . 1 . . . . . 35 ALA CB . 51440 1 70 . 1 . 1 35 35 ALA N N 15 119.708 0.3 . 1 . . . . . 35 ALA N . 51440 1 71 . 1 . 1 36 36 GLU H H 1 7.498 0.020 . 1 . . . . . 36 GLU H . 51440 1 72 . 1 . 1 36 36 GLU C C 13 179.615 0.3 . 1 . . . . . 36 GLU C . 51440 1 73 . 1 . 1 36 36 GLU CA C 13 58.938 0.3 . 1 . . . . . 36 GLU CA . 51440 1 74 . 1 . 1 36 36 GLU CB C 13 30.044 0.3 . 1 . . . . . 36 GLU CB . 51440 1 75 . 1 . 1 36 36 GLU N N 15 118.184 0.3 . 1 . . . . . 36 GLU N . 51440 1 76 . 1 . 1 37 37 VAL H H 1 7.720 0.020 . 1 . . . . . 37 VAL H . 51440 1 77 . 1 . 1 37 37 VAL C C 13 177.653 0.3 . 1 . . . . . 37 VAL C . 51440 1 78 . 1 . 1 37 37 VAL CA C 13 66.914 0.3 . 1 . . . . . 37 VAL CA . 51440 1 79 . 1 . 1 37 37 VAL CB C 13 31.224 0.3 . 1 . . . . . 37 VAL CB . 51440 1 80 . 1 . 1 37 37 VAL N N 15 120.411 0.3 . 1 . . . . . 37 VAL N . 51440 1 81 . 1 . 1 38 38 LEU H H 1 8.504 0.020 . 1 . . . . . 38 LEU H . 51440 1 82 . 1 . 1 38 38 LEU C C 13 178.633 0.3 . 1 . . . . . 38 LEU C . 51440 1 83 . 1 . 1 38 38 LEU CA C 13 59.000 0.3 . 1 . . . . . 38 LEU CA . 51440 1 84 . 1 . 1 38 38 LEU CB C 13 41.519 0.3 . 1 . . . . . 38 LEU CB . 51440 1 85 . 1 . 1 38 38 LEU N N 15 121.466 0.3 . 1 . . . . . 38 LEU N . 51440 1 86 . 1 . 1 39 39 GLU H H 1 7.501 0.020 . 1 . . . . . 39 GLU H . 51440 1 87 . 1 . 1 39 39 GLU C C 13 179.081 0.3 . 1 . . . . . 39 GLU C . 51440 1 88 . 1 . 1 39 39 GLU CA C 13 59.088 0.3 . 1 . . . . . 39 GLU CA . 51440 1 89 . 1 . 1 39 39 GLU CB C 13 29.355 0.3 . 1 . . . . . 39 GLU CB . 51440 1 90 . 1 . 1 39 39 GLU N N 15 115.292 0.3 . 1 . . . . . 39 GLU N . 51440 1 91 . 1 . 1 40 40 LEU H H 1 7.452 0.020 . 1 . . . . . 40 LEU H . 51440 1 92 . 1 . 1 40 40 LEU C C 13 179.131 0.3 . 1 . . . . . 40 LEU C . 51440 1 93 . 1 . 1 40 40 LEU CA C 13 57.346 0.3 . 1 . . . . . 40 LEU CA . 51440 1 94 . 1 . 1 40 40 LEU CB C 13 41.848 0.3 . 1 . . . . . 40 LEU CB . 51440 1 95 . 1 . 1 40 40 LEU N N 15 117.480 0.3 . 1 . . . . . 40 LEU N . 51440 1 96 . 1 . 1 41 41 PHE H H 1 7.587 0.020 . 1 . . . . . 41 PHE H . 51440 1 97 . 1 . 1 41 41 PHE C C 13 178.251 0.3 . 1 . . . . . 41 PHE C . 51440 1 98 . 1 . 1 41 41 PHE CA C 13 62.112 0.3 . 1 . . . . . 41 PHE CA . 51440 1 99 . 1 . 1 41 41 PHE CB C 13 39.974 0.3 . 1 . . . . . 41 PHE CB . 51440 1 100 . 1 . 1 41 41 PHE N N 15 115.019 0.3 . 1 . . . . . 41 PHE N . 51440 1 101 . 1 . 1 42 42 LYS H H 1 8.813 0.020 . 1 . . . . . 42 LYS H . 51440 1 102 . 1 . 1 42 42 LYS C C 13 177.649 0.3 . 1 . . . . . 42 LYS C . 51440 1 103 . 1 . 1 42 42 LYS CA C 13 58.468 0.3 . 1 . . . . . 42 LYS CA . 51440 1 104 . 1 . 1 42 42 LYS CB C 13 32.097 0.3 . 1 . . . . . 42 LYS CB . 51440 1 105 . 1 . 1 42 42 LYS N N 15 119.629 0.3 . 1 . . . . . 42 LYS N . 51440 1 106 . 1 . 1 43 43 ALA H H 1 6.733 0.020 . 1 . . . . . 43 ALA H . 51440 1 107 . 1 . 1 43 43 ALA C C 13 178.185 0.3 . 1 . . . . . 43 ALA C . 51440 1 108 . 1 . 1 43 43 ALA CA C 13 53.602 0.3 . 1 . . . . . 43 ALA CA . 51440 1 109 . 1 . 1 43 43 ALA CB C 13 18.399 0.3 . 1 . . . . . 43 ALA CB . 51440 1 110 . 1 . 1 43 43 ALA N N 15 118.418 0.3 . 1 . . . . . 43 ALA N . 51440 1 111 . 1 . 1 44 44 TYR H H 1 7.970 0.020 . 1 . . . . . 44 TYR H . 51440 1 112 . 1 . 1 44 44 TYR C C 13 174.750 0.3 . 1 . . . . . 44 TYR C . 51440 1 113 . 1 . 1 44 44 TYR CA C 13 59.302 0.3 . 1 . . . . . 44 TYR CA . 51440 1 114 . 1 . 1 44 44 TYR CB C 13 40.250 0.3 . 1 . . . . . 44 TYR CB . 51440 1 115 . 1 . 1 44 44 TYR N N 15 114.159 0.3 . 1 . . . . . 44 TYR N . 51440 1 116 . 1 . 1 45 45 GLY H H 1 7.248 0.020 . 1 . . . . . 45 GLY H . 51440 1 117 . 1 . 1 45 45 GLY C C 13 171.027 0.3 . 1 . . . . . 45 GLY C . 51440 1 118 . 1 . 1 45 45 GLY CA C 13 44.212 0.3 . 1 . . . . . 45 GLY CA . 51440 1 119 . 1 . 1 45 45 GLY N N 15 105.407 0.3 . 1 . . . . . 45 GLY N . 51440 1 120 . 1 . 1 46 46 LYS H H 1 7.813 0.020 . 1 . . . . . 46 LYS H . 51440 1 121 . 1 . 1 46 46 LYS C C 13 176.475 0.3 . 1 . . . . . 46 LYS C . 51440 1 122 . 1 . 1 46 46 LYS CA C 13 56.549 0.3 . 1 . . . . . 46 LYS CA . 51440 1 123 . 1 . 1 46 46 LYS CB C 13 32.461 0.3 . 1 . . . . . 46 LYS CB . 51440 1 124 . 1 . 1 46 46 LYS N N 15 119.239 0.3 . 1 . . . . . 46 LYS N . 51440 1 125 . 1 . 1 47 47 VAL H H 1 8.763 0.020 . 1 . . . . . 47 VAL H . 51440 1 126 . 1 . 1 47 47 VAL C C 13 176.074 0.3 . 1 . . . . . 47 VAL C . 51440 1 127 . 1 . 1 47 47 VAL CA C 13 61.235 0.3 . 1 . . . . . 47 VAL CA . 51440 1 128 . 1 . 1 47 47 VAL CB C 13 33.554 0.3 . 1 . . . . . 47 VAL CB . 51440 1 129 . 1 . 1 47 47 VAL N N 15 126.471 0.3 . 1 . . . . . 47 VAL N . 51440 1 130 . 1 . 1 48 48 GLU H H 1 8.786 0.020 . 1 . . . . . 48 GLU H . 51440 1 131 . 1 . 1 48 48 GLU C C 13 175.743 0.3 . 1 . . . . . 48 GLU C . 51440 1 132 . 1 . 1 48 48 GLU CA C 13 57.140 0.3 . 1 . . . . . 48 GLU CA . 51440 1 133 . 1 . 1 48 48 GLU CB C 13 31.623 0.3 . 1 . . . . . 48 GLU CB . 51440 1 134 . 1 . 1 48 48 GLU N N 15 126.858 0.3 . 1 . . . . . 48 GLU N . 51440 1 135 . 1 . 1 49 49 SER H H 1 7.221 0.020 . 1 . . . . . 49 SER H . 51440 1 136 . 1 . 1 49 49 SER C C 13 172.233 0.3 . 1 . . . . . 49 SER C . 51440 1 137 . 1 . 1 49 49 SER CA C 13 57.105 0.3 . 1 . . . . . 49 SER CA . 51440 1 138 . 1 . 1 49 49 SER CB C 13 64.611 0.3 . 1 . . . . . 49 SER CB . 51440 1 139 . 1 . 1 49 49 SER N N 15 109.588 0.3 . 1 . . . . . 49 SER N . 51440 1 140 . 1 . 1 50 50 CYS H H 1 8.534 0.020 . 1 . . . . . 50 CYS H . 51440 1 141 . 1 . 1 50 50 CYS C C 13 171.479 0.3 . 1 . . . . . 50 CYS C . 51440 1 142 . 1 . 1 50 50 CYS CA C 13 57.819 0.3 . 1 . . . . . 50 CYS CA . 51440 1 143 . 1 . 1 50 50 CYS CB C 13 27.742 0.3 . 1 . . . . . 50 CYS CB . 51440 1 144 . 1 . 1 50 50 CYS N N 15 123.146 0.3 . 1 . . . . . 50 CYS N . 51440 1 145 . 1 . 1 51 51 VAL H H 1 8.613 0.020 . 1 . . . . . 51 VAL H . 51440 1 146 . 1 . 1 51 51 VAL C C 13 174.915 0.3 . 1 . . . . . 51 VAL C . 51440 1 147 . 1 . 1 51 51 VAL CA C 13 59.674 0.3 . 1 . . . . . 51 VAL CA . 51440 1 148 . 1 . 1 51 51 VAL CB C 13 35.900 0.3 . 1 . . . . . 51 VAL CB . 51440 1 149 . 1 . 1 51 51 VAL N N 15 126.936 0.3 . 1 . . . . . 51 VAL N . 51440 1 150 . 1 . 1 52 52 VAL H H 1 8.710 0.020 . 1 . . . . . 52 VAL H . 51440 1 151 . 1 . 1 52 52 VAL C C 13 175.947 0.3 . 1 . . . . . 52 VAL C . 51440 1 152 . 1 . 1 52 52 VAL CA C 13 62.182 0.3 . 1 . . . . . 52 VAL CA . 51440 1 153 . 1 . 1 52 52 VAL CB C 13 32.919 0.3 . 1 . . . . . 52 VAL CB . 51440 1 154 . 1 . 1 52 52 VAL N N 15 126.272 0.3 . 1 . . . . . 52 VAL N . 51440 1 155 . 1 . 1 53 53 VAL H H 1 8.396 0.020 . 1 . . . . . 53 VAL H . 51440 1 156 . 1 . 1 53 53 VAL C C 13 174.913 0.3 . 1 . . . . . 53 VAL C . 51440 1 157 . 1 . 1 53 53 VAL CA C 13 64.317 0.3 . 1 . . . . . 53 VAL CA . 51440 1 158 . 1 . 1 53 53 VAL CB C 13 30.534 0.3 . 1 . . . . . 53 VAL CB . 51440 1 159 . 1 . 1 53 53 VAL N N 15 130.218 0.3 . 1 . . . . . 53 VAL N . 51440 1 160 . 1 . 1 54 54 THR H H 1 7.788 0.020 . 1 . . . . . 54 THR H . 51440 1 161 . 1 . 1 54 54 THR C C 13 174.531 0.3 . 1 . . . . . 54 THR C . 51440 1 162 . 1 . 1 54 54 THR CA C 13 59.049 0.3 . 1 . . . . . 54 THR CA . 51440 1 163 . 1 . 1 54 54 THR CB C 13 71.790 0.3 . 1 . . . . . 54 THR CB . 51440 1 164 . 1 . 1 54 54 THR N N 15 116.152 0.3 . 1 . . . . . 54 THR N . 51440 1 165 . 1 . 1 55 55 ASP H H 1 8.529 0.020 . 1 . . . . . 55 ASP H . 51440 1 166 . 1 . 1 55 55 ASP C C 13 177.419 0.3 . 1 . . . . . 55 ASP C . 51440 1 167 . 1 . 1 55 55 ASP CA C 13 53.735 0.3 . 1 . . . . . 55 ASP CA . 51440 1 168 . 1 . 1 55 55 ASP CB C 13 42.911 0.3 . 1 . . . . . 55 ASP CB . 51440 1 169 . 1 . 1 55 55 ASP N N 15 122.325 0.3 . 1 . . . . . 55 ASP N . 51440 1 170 . 1 . 1 56 56 LYS H H 1 8.861 0.020 . 1 . . . . . 56 LYS H . 51440 1 171 . 1 . 1 56 56 LYS C C 13 177.209 0.3 . 1 . . . . . 56 LYS C . 51440 1 172 . 1 . 1 56 56 LYS CA C 13 58.537 0.3 . 1 . . . . . 56 LYS CA . 51440 1 173 . 1 . 1 56 56 LYS CB C 13 32.094 0.3 . 1 . . . . . 56 LYS CB . 51440 1 174 . 1 . 1 56 56 LYS N N 15 127.776 0.3 . 1 . . . . . 56 LYS N . 51440 1 175 . 1 . 1 57 57 ASP H H 1 8.501 0.020 . 1 . . . . . 57 ASP H . 51440 1 176 . 1 . 1 57 57 ASP C C 13 177.833 0.3 . 1 . . . . . 57 ASP C . 51440 1 177 . 1 . 1 57 57 ASP CA C 13 56.442 0.3 . 1 . . . . . 57 ASP CA . 51440 1 178 . 1 . 1 57 57 ASP CB C 13 41.455 0.3 . 1 . . . . . 57 ASP CB . 51440 1 179 . 1 . 1 57 57 ASP N N 15 117.793 0.3 . 1 . . . . . 57 ASP N . 51440 1 180 . 1 . 1 58 58 THR H H 1 8.122 0.020 . 1 . . . . . 58 THR H . 51440 1 181 . 1 . 1 58 58 THR C C 13 176.607 0.3 . 1 . . . . . 58 THR C . 51440 1 182 . 1 . 1 58 58 THR CA C 13 61.778 0.3 . 1 . . . . . 58 THR CA . 51440 1 183 . 1 . 1 58 58 THR CB C 13 70.805 0.3 . 1 . . . . . 58 THR CB . 51440 1 184 . 1 . 1 58 58 THR N N 15 107.712 0.3 . 1 . . . . . 58 THR N . 51440 1 185 . 1 . 1 59 59 GLY H H 1 8.336 0.020 . 1 . . . . . 59 GLY H . 51440 1 186 . 1 . 1 59 59 GLY C C 13 173.847 0.3 . 1 . . . . . 59 GLY C . 51440 1 187 . 1 . 1 59 59 GLY CA C 13 45.617 0.3 . 1 . . . . . 59 GLY CA . 51440 1 188 . 1 . 1 59 59 GLY N N 15 110.959 0.3 . 1 . . . . . 59 GLY N . 51440 1 189 . 1 . 1 60 60 LYS H H 1 7.661 0.020 . 1 . . . . . 60 LYS H . 51440 1 190 . 1 . 1 60 60 LYS C C 13 176.520 0.3 . 1 . . . . . 60 LYS C . 51440 1 191 . 1 . 1 60 60 LYS CA C 13 55.343 0.3 . 1 . . . . . 60 LYS CA . 51440 1 192 . 1 . 1 60 60 LYS CB C 13 33.356 0.3 . 1 . . . . . 60 LYS CB . 51440 1 193 . 1 . 1 60 60 LYS N N 15 118.731 0.3 . 1 . . . . . 60 LYS N . 51440 1 194 . 1 . 1 61 61 SER H H 1 8.607 0.020 . 1 . . . . . 61 SER H . 51440 1 195 . 1 . 1 61 61 SER C C 13 176.423 0.3 . 1 . . . . . 61 SER C . 51440 1 196 . 1 . 1 61 61 SER CA C 13 57.810 0.3 . 1 . . . . . 61 SER CA . 51440 1 197 . 1 . 1 61 61 SER CB C 13 63.980 0.3 . 1 . . . . . 61 SER CB . 51440 1 198 . 1 . 1 61 61 SER N N 15 115.644 0.3 . 1 . . . . . 61 SER N . 51440 1 199 . 1 . 1 62 62 LYS H H 1 9.075 0.020 . 1 . . . . . 62 LYS H . 51440 1 200 . 1 . 1 62 62 LYS C C 13 177.757 0.3 . 1 . . . . . 62 LYS C . 51440 1 201 . 1 . 1 62 62 LYS CA C 13 56.243 0.3 . 1 . . . . . 62 LYS CA . 51440 1 202 . 1 . 1 62 62 LYS CB C 13 32.741 0.3 . 1 . . . . . 62 LYS CB . 51440 1 203 . 1 . 1 62 62 LYS N N 15 124.349 0.3 . 1 . . . . . 62 LYS N . 51440 1 204 . 1 . 1 63 63 GLY H H 1 9.174 0.020 . 1 . . . . . 63 GLY H . 51440 1 205 . 1 . 1 63 63 GLY C C 13 172.233 0.3 . 1 . . . . . 63 GLY C . 51440 1 206 . 1 . 1 63 63 GLY CA C 13 45.602 0.3 . 1 . . . . . 63 GLY CA . 51440 1 207 . 1 . 1 63 63 GLY N N 15 107.361 0.3 . 1 . . . . . 63 GLY N . 51440 1 208 . 1 . 1 64 64 PHE H H 1 7.094 0.020 . 1 . . . . . 64 PHE H . 51440 1 209 . 1 . 1 64 64 PHE CA C 13 54.681 0.3 . 1 . . . . . 64 PHE CA . 51440 1 210 . 1 . 1 64 64 PHE CB C 13 41.456 0.3 . 1 . . . . . 64 PHE CB . 51440 1 211 . 1 . 1 64 64 PHE N N 15 112.322 0.3 . 1 . . . . . 64 PHE N . 51440 1 212 . 1 . 1 65 65 GLY H H 1 9.085 0.020 . 1 . . . . . 65 GLY H . 51440 1 213 . 1 . 1 65 65 GLY C C 13 170.620 0.3 . 1 . . . . . 65 GLY C . 51440 1 214 . 1 . 1 65 65 GLY CA C 13 45.425 0.3 . 1 . . . . . 65 GLY CA . 51440 1 215 . 1 . 1 65 65 GLY N N 15 105.641 0.3 . 1 . . . . . 65 GLY N . 51440 1 216 . 1 . 1 66 66 PHE H H 1 8.767 0.020 . 1 . . . . . 66 PHE H . 51440 1 217 . 1 . 1 66 66 PHE C C 13 174.921 0.3 . 1 . . . . . 66 PHE C . 51440 1 218 . 1 . 1 66 66 PHE CA C 13 55.796 0.3 . 1 . . . . . 66 PHE CA . 51440 1 219 . 1 . 1 66 66 PHE CB C 13 43.378 0.3 . 1 . . . . . 66 PHE CB . 51440 1 220 . 1 . 1 66 66 PHE N N 15 115.058 0.3 . 1 . . . . . 66 PHE N . 51440 1 221 . 1 . 1 67 67 VAL H H 1 9.160 0.020 . 1 . . . . . 67 VAL H . 51440 1 222 . 1 . 1 67 67 VAL C C 13 174.039 0.3 . 1 . . . . . 67 VAL C . 51440 1 223 . 1 . 1 67 67 VAL CA C 13 59.984 0.3 . 1 . . . . . 67 VAL CA . 51440 1 224 . 1 . 1 67 67 VAL CB C 13 35.528 0.3 . 1 . . . . . 67 VAL CB . 51440 1 225 . 1 . 1 67 67 VAL N N 15 122.560 0.3 . 1 . . . . . 67 VAL N . 51440 1 226 . 1 . 1 68 68 GLU H H 1 8.282 0.020 . 1 . . . . . 68 GLU H . 51440 1 227 . 1 . 1 68 68 GLU C C 13 175.729 0.3 . 1 . . . . . 68 GLU C . 51440 1 228 . 1 . 1 68 68 GLU CA C 13 54.428 0.3 . 1 . . . . . 68 GLU CA . 51440 1 229 . 1 . 1 68 68 GLU CB C 13 31.163 0.3 . 1 . . . . . 68 GLU CB . 51440 1 230 . 1 . 1 68 68 GLU N N 15 125.842 0.3 . 1 . . . . . 68 GLU N . 51440 1 231 . 1 . 1 69 69 MET H H 1 8.241 0.020 . 1 . . . . . 69 MET H . 51440 1 232 . 1 . 1 69 69 MET C C 13 174.344 0.3 . 1 . . . . . 69 MET C . 51440 1 233 . 1 . 1 69 69 MET CA C 13 52.811 0.3 . 1 . . . . . 69 MET CA . 51440 1 234 . 1 . 1 69 69 MET CB C 13 36.222 0.3 . 1 . . . . . 69 MET CB . 51440 1 235 . 1 . 1 69 69 MET N N 15 126.506 0.3 . 1 . . . . . 69 MET N . 51440 1 236 . 1 . 1 70 70 PRO C C 13 176.866 0.3 . 1 . . . . . 70 PRO C . 51440 1 237 . 1 . 1 70 70 PRO CA C 13 64.067 0.3 . 1 . . . . . 70 PRO CA . 51440 1 238 . 1 . 1 70 70 PRO CB C 13 32.637 0.3 . 1 . . . . . 70 PRO CB . 51440 1 239 . 1 . 1 71 71 ASN H H 1 8.876 0.020 . 1 . . . . . 71 ASN H . 51440 1 240 . 1 . 1 71 71 ASN C C 13 174.251 0.3 . 1 . . . . . 71 ASN C . 51440 1 241 . 1 . 1 71 71 ASN CA C 13 50.006 0.3 . 1 . . . . . 71 ASN CA . 51440 1 242 . 1 . 1 71 71 ASN CB C 13 38.076 0.3 . 1 . . . . . 71 ASN CB . 51440 1 243 . 1 . 1 71 71 ASN N N 15 119.864 0.3 . 1 . . . . . 71 ASN N . 51440 1 244 . 1 . 1 72 72 PRO C C 13 177.761 0.3 . 1 . . . . . 72 PRO C . 51440 1 245 . 1 . 1 72 72 PRO CA C 13 65.250 0.3 . 1 . . . . . 72 PRO CA . 51440 1 246 . 1 . 1 72 72 PRO CB C 13 32.117 0.3 . 1 . . . . . 72 PRO CB . 51440 1 247 . 1 . 1 73 73 ARG H H 1 8.021 0.020 . 1 . . . . . 73 ARG H . 51440 1 248 . 1 . 1 73 73 ARG C C 13 179.887 0.3 . 1 . . . . . 73 ARG C . 51440 1 249 . 1 . 1 73 73 ARG CA C 13 59.063 0.3 . 1 . . . . . 73 ARG CA . 51440 1 250 . 1 . 1 73 73 ARG CB C 13 29.617 0.3 . 1 . . . . . 73 ARG CB . 51440 1 251 . 1 . 1 73 73 ARG N N 15 114.902 0.3 . 1 . . . . . 73 ARG N . 51440 1 252 . 1 . 1 74 74 GLU H H 1 7.086 0.020 . 1 . . . . . 74 GLU H . 51440 1 253 . 1 . 1 74 74 GLU C C 13 177.652 0.3 . 1 . . . . . 74 GLU C . 51440 1 254 . 1 . 1 74 74 GLU CA C 13 58.409 0.3 . 1 . . . . . 74 GLU CA . 51440 1 255 . 1 . 1 74 74 GLU CB C 13 29.731 0.3 . 1 . . . . . 74 GLU CB . 51440 1 256 . 1 . 1 74 74 GLU N N 15 118.574 0.3 . 1 . . . . . 74 GLU N . 51440 1 257 . 1 . 1 75 75 ALA H H 1 8.070 0.020 . 1 . . . . . 75 ALA H . 51440 1 258 . 1 . 1 75 75 ALA C C 13 179.456 0.3 . 1 . . . . . 75 ALA C . 51440 1 259 . 1 . 1 75 75 ALA CA C 13 54.622 0.3 . 1 . . . . . 75 ALA CA . 51440 1 260 . 1 . 1 75 75 ALA CB C 13 19.548 0.3 . 1 . . . . . 75 ALA CB . 51440 1 261 . 1 . 1 75 75 ALA N N 15 121.388 0.3 . 1 . . . . . 75 ALA N . 51440 1 262 . 1 . 1 76 76 ILE H H 1 8.130 0.020 . 1 . . . . . 76 ILE H . 51440 1 263 . 1 . 1 76 76 ILE C C 13 178.401 0.3 . 1 . . . . . 76 ILE C . 51440 1 264 . 1 . 1 76 76 ILE CA C 13 63.995 0.3 . 1 . . . . . 76 ILE CA . 51440 1 265 . 1 . 1 76 76 ILE CB C 13 37.666 0.3 . 1 . . . . . 76 ILE CB . 51440 1 266 . 1 . 1 76 76 ILE N N 15 114.980 0.3 . 1 . . . . . 76 ILE N . 51440 1 267 . 1 . 1 77 77 LYS H H 1 7.107 0.020 . 1 . . . . . 77 LYS H . 51440 1 268 . 1 . 1 77 77 LYS C C 13 178.962 0.3 . 1 . . . . . 77 LYS C . 51440 1 269 . 1 . 1 77 77 LYS CA C 13 59.769 0.3 . 1 . . . . . 77 LYS CA . 51440 1 270 . 1 . 1 77 77 LYS CB C 13 32.163 0.3 . 1 . . . . . 77 LYS CB . 51440 1 271 . 1 . 1 77 77 LYS N N 15 120.255 0.3 . 1 . . . . . 77 LYS N . 51440 1 272 . 1 . 1 78 78 ALA H H 1 7.975 0.020 . 1 . . . . . 78 ALA H . 51440 1 273 . 1 . 1 78 78 ALA C C 13 178.528 0.3 . 1 . . . . . 78 ALA C . 51440 1 274 . 1 . 1 78 78 ALA CA C 13 54.348 0.3 . 1 . . . . . 78 ALA CA . 51440 1 275 . 1 . 1 78 78 ALA CB C 13 18.228 0.3 . 1 . . . . . 78 ALA CB . 51440 1 276 . 1 . 1 78 78 ALA N N 15 123.654 0.3 . 1 . . . . . 78 ALA N . 51440 1 277 . 1 . 1 79 79 ILE H H 1 8.171 0.020 . 1 . . . . . 79 ILE H . 51440 1 278 . 1 . 1 79 79 ILE C C 13 177.816 0.3 . 1 . . . . . 79 ILE C . 51440 1 279 . 1 . 1 79 79 ILE CA C 13 65.821 0.3 . 1 . . . . . 79 ILE CA . 51440 1 280 . 1 . 1 79 79 ILE CB C 13 38.387 0.3 . 1 . . . . . 79 ILE CB . 51440 1 281 . 1 . 1 79 79 ILE N N 15 117.832 0.3 . 1 . . . . . 79 ILE N . 51440 1 282 . 1 . 1 80 80 LYS H H 1 7.625 0.020 . 1 . . . . . 80 LYS H . 51440 1 283 . 1 . 1 80 80 LYS C C 13 179.330 0.3 . 1 . . . . . 80 LYS C . 51440 1 284 . 1 . 1 80 80 LYS CA C 13 58.436 0.3 . 1 . . . . . 80 LYS CA . 51440 1 285 . 1 . 1 80 80 LYS CB C 13 32.401 0.3 . 1 . . . . . 80 LYS CB . 51440 1 286 . 1 . 1 80 80 LYS N N 15 115.878 0.3 . 1 . . . . . 80 LYS N . 51440 1 287 . 1 . 1 81 81 GLY H H 1 8.078 0.020 . 1 . . . . . 81 GLY H . 51440 1 288 . 1 . 1 81 81 GLY C C 13 175.509 0.3 . 1 . . . . . 81 GLY C . 51440 1 289 . 1 . 1 81 81 GLY CA C 13 45.869 0.3 . 1 . . . . . 81 GLY CA . 51440 1 290 . 1 . 1 81 81 GLY N N 15 105.954 0.3 . 1 . . . . . 81 GLY N . 51440 1 291 . 1 . 1 82 82 LEU H H 1 8.016 0.020 . 1 . . . . . 82 LEU H . 51440 1 292 . 1 . 1 82 82 LEU C C 13 177.485 0.3 . 1 . . . . . 82 LEU C . 51440 1 293 . 1 . 1 82 82 LEU CA C 13 54.970 0.3 . 1 . . . . . 82 LEU CA . 51440 1 294 . 1 . 1 82 82 LEU CB C 13 43.360 0.3 . 1 . . . . . 82 LEU CB . 51440 1 295 . 1 . 1 82 82 LEU N N 15 118.184 0.3 . 1 . . . . . 82 LEU N . 51440 1 296 . 1 . 1 83 83 ASN H H 1 7.389 0.020 . 1 . . . . . 83 ASN H . 51440 1 297 . 1 . 1 83 83 ASN C C 13 177.482 0.3 . 1 . . . . . 83 ASN C . 51440 1 298 . 1 . 1 83 83 ASN CA C 13 56.503 0.3 . 1 . . . . . 83 ASN CA . 51440 1 299 . 1 . 1 83 83 ASN CB C 13 38.389 0.3 . 1 . . . . . 83 ASN CB . 51440 1 300 . 1 . 1 83 83 ASN N N 15 115.175 0.3 . 1 . . . . . 83 ASN N . 51440 1 301 . 1 . 1 84 84 THR H H 1 8.645 0.020 . 1 . . . . . 84 THR H . 51440 1 302 . 1 . 1 84 84 THR C C 13 172.994 0.3 . 1 . . . . . 84 THR C . 51440 1 303 . 1 . 1 84 84 THR CA C 13 65.685 0.3 . 1 . . . . . 84 THR CA . 51440 1 304 . 1 . 1 84 84 THR CB C 13 69.394 0.3 . 1 . . . . . 84 THR CB . 51440 1 305 . 1 . 1 84 84 THR N N 15 119.786 0.3 . 1 . . . . . 84 THR N . 51440 1 306 . 1 . 1 85 85 LEU H H 1 7.951 0.020 . 1 . . . . . 85 LEU H . 51440 1 307 . 1 . 1 85 85 LEU C C 13 176.922 0.3 . 1 . . . . . 85 LEU C . 51440 1 308 . 1 . 1 85 85 LEU CA C 13 56.259 0.3 . 1 . . . . . 85 LEU CA . 51440 1 309 . 1 . 1 85 85 LEU CB C 13 42.913 0.3 . 1 . . . . . 85 LEU CB . 51440 1 310 . 1 . 1 85 85 LEU N N 15 125.842 0.3 . 1 . . . . . 85 LEU N . 51440 1 311 . 1 . 1 86 86 LYS H H 1 8.331 0.020 . 1 . . . . . 86 LYS H . 51440 1 312 . 1 . 1 86 86 LYS C C 13 176.063 0.3 . 1 . . . . . 86 LYS C . 51440 1 313 . 1 . 1 86 86 LYS CA C 13 56.645 0.3 . 1 . . . . . 86 LYS CA . 51440 1 314 . 1 . 1 86 86 LYS CB C 13 31.873 0.3 . 1 . . . . . 86 LYS CB . 51440 1 315 . 1 . 1 86 86 LYS N N 15 125.021 0.3 . 1 . . . . . 86 LYS N . 51440 1 316 . 1 . 1 87 87 VAL H H 1 8.512 0.020 . 1 . . . . . 87 VAL H . 51440 1 317 . 1 . 1 87 87 VAL C C 13 175.793 0.3 . 1 . . . . . 87 VAL C . 51440 1 318 . 1 . 1 87 87 VAL CA C 13 62.183 0.3 . 1 . . . . . 87 VAL CA . 51440 1 319 . 1 . 1 87 87 VAL CB C 13 33.066 0.3 . 1 . . . . . 87 VAL CB . 51440 1 320 . 1 . 1 87 87 VAL N N 15 128.069 0.3 . 1 . . . . . 87 VAL N . 51440 1 321 . 1 . 1 88 88 LYS H H 1 9.353 0.020 . 1 . . . . . 88 LYS H . 51440 1 322 . 1 . 1 88 88 LYS C C 13 175.845 0.3 . 1 . . . . . 88 LYS C . 51440 1 323 . 1 . 1 88 88 LYS CA C 13 57.491 0.3 . 1 . . . . . 88 LYS CA . 51440 1 324 . 1 . 1 88 88 LYS CB C 13 29.629 0.3 . 1 . . . . . 88 LYS CB . 51440 1 325 . 1 . 1 88 88 LYS N N 15 126.037 0.3 . 1 . . . . . 88 LYS N . 51440 1 326 . 1 . 1 89 89 GLY H H 1 8.233 0.020 . 1 . . . . . 89 GLY H . 51440 1 327 . 1 . 1 89 89 GLY C C 13 173.934 0.3 . 1 . . . . . 89 GLY C . 51440 1 328 . 1 . 1 89 89 GLY CA C 13 45.244 0.3 . 1 . . . . . 89 GLY CA . 51440 1 329 . 1 . 1 89 89 GLY N N 15 102.242 0.3 . 1 . . . . . 89 GLY N . 51440 1 330 . 1 . 1 90 90 TYR H H 1 7.471 0.020 . 1 . . . . . 90 TYR H . 51440 1 331 . 1 . 1 90 90 TYR C C 13 175.464 0.3 . 1 . . . . . 90 TYR C . 51440 1 332 . 1 . 1 90 90 TYR CA C 13 57.129 0.3 . 1 . . . . . 90 TYR CA . 51440 1 333 . 1 . 1 90 90 TYR CB C 13 41.180 0.3 . 1 . . . . . 90 TYR CB . 51440 1 334 . 1 . 1 90 90 TYR N N 15 118.809 0.3 . 1 . . . . . 90 TYR N . 51440 1 335 . 1 . 1 91 91 GLY H H 1 8.924 0.020 . 1 . . . . . 91 GLY H . 51440 1 336 . 1 . 1 91 91 GLY C C 13 174.040 0.3 . 1 . . . . . 91 GLY C . 51440 1 337 . 1 . 1 91 91 GLY CA C 13 45.296 0.3 . 1 . . . . . 91 GLY CA . 51440 1 338 . 1 . 1 91 91 GLY N N 15 111.033 0.3 . 1 . . . . . 91 GLY N . 51440 1 339 . 1 . 1 92 92 ILE H H 1 8.604 0.020 . 1 . . . . . 92 ILE H . 51440 1 340 . 1 . 1 92 92 ILE C C 13 175.352 0.3 . 1 . . . . . 92 ILE C . 51440 1 341 . 1 . 1 92 92 ILE CA C 13 61.881 0.3 . 1 . . . . . 92 ILE CA . 51440 1 342 . 1 . 1 92 92 ILE CB C 13 39.301 0.3 . 1 . . . . . 92 ILE CB . 51440 1 343 . 1 . 1 92 92 ILE N N 15 124.709 0.3 . 1 . . . . . 92 ILE N . 51440 1 344 . 1 . 1 93 93 ARG H H 1 8.230 0.020 . 1 . . . . . 93 ARG H . 51440 1 345 . 1 . 1 93 93 ARG C C 13 175.406 0.3 . 1 . . . . . 93 ARG C . 51440 1 346 . 1 . 1 93 93 ARG CA C 13 53.426 0.3 . 1 . . . . . 93 ARG CA . 51440 1 347 . 1 . 1 93 93 ARG CB C 13 31.807 0.3 . 1 . . . . . 93 ARG CB . 51440 1 348 . 1 . 1 93 93 ARG N N 15 122.013 0.3 . 1 . . . . . 93 ARG N . 51440 1 349 . 1 . 1 94 94 VAL H H 1 8.873 0.020 . 1 . . . . . 94 VAL H . 51440 1 350 . 1 . 1 94 94 VAL C C 13 173.767 0.3 . 1 . . . . . 94 VAL C . 51440 1 351 . 1 . 1 94 94 VAL CA C 13 60.621 0.3 . 1 . . . . . 94 VAL CA . 51440 1 352 . 1 . 1 94 94 VAL CB C 13 34.595 0.3 . 1 . . . . . 94 VAL CB . 51440 1 353 . 1 . 1 94 94 VAL N N 15 125.725 0.3 . 1 . . . . . 94 VAL N . 51440 1 354 . 1 . 1 95 95 LYS H H 1 8.591 0.020 . 1 . . . . . 95 LYS H . 51440 1 355 . 1 . 1 95 95 LYS C C 13 173.756 0.3 . 1 . . . . . 95 LYS C . 51440 1 356 . 1 . 1 95 95 LYS CA C 13 54.679 0.3 . 1 . . . . . 95 LYS CA . 51440 1 357 . 1 . 1 95 95 LYS CB C 13 35.549 0.3 . 1 . . . . . 95 LYS CB . 51440 1 358 . 1 . 1 95 95 LYS N N 15 122.482 0.3 . 1 . . . . . 95 LYS N . 51440 1 359 . 1 . 1 96 96 ALA H H 1 8.938 0.020 . 1 . . . . . 96 ALA H . 51440 1 360 . 1 . 1 96 96 ALA C C 13 177.545 0.3 . 1 . . . . . 96 ALA C . 51440 1 361 . 1 . 1 96 96 ALA CA C 13 53.091 0.3 . 1 . . . . . 96 ALA CA . 51440 1 362 . 1 . 1 96 96 ALA CB C 13 18.358 0.3 . 1 . . . . . 96 ALA CB . 51440 1 363 . 1 . 1 96 96 ALA N N 15 125.139 0.3 . 1 . . . . . 96 ALA N . 51440 1 364 . 1 . 1 97 97 ALA H H 1 8.550 0.020 . 1 . . . . . 97 ALA H . 51440 1 365 . 1 . 1 97 97 ALA C C 13 177.454 0.3 . 1 . . . . . 97 ALA C . 51440 1 366 . 1 . 1 97 97 ALA CA C 13 52.754 0.3 . 1 . . . . . 97 ALA CA . 51440 1 367 . 1 . 1 97 97 ALA CB C 13 18.972 0.3 . 1 . . . . . 97 ALA CB . 51440 1 368 . 1 . 1 97 97 ALA N N 15 125.178 0.3 . 1 . . . . . 97 ALA N . 51440 1 369 . 1 . 1 98 98 GLU H H 1 8.507 0.020 . 1 . . . . . 98 GLU H . 51440 1 370 . 1 . 1 98 98 GLU C C 13 176.062 0.3 . 1 . . . . . 98 GLU C . 51440 1 371 . 1 . 1 98 98 GLU CA C 13 55.855 0.3 . 1 . . . . . 98 GLU CA . 51440 1 372 . 1 . 1 98 98 GLU CB C 13 30.528 0.3 . 1 . . . . . 98 GLU CB . 51440 1 373 . 1 . 1 98 98 GLU N N 15 119.161 0.3 . 1 . . . . . 98 GLU N . 51440 1 374 . 1 . 1 99 99 GLU H H 1 8.303 0.020 . 1 . . . . . 99 GLU H . 51440 1 375 . 1 . 1 99 99 GLU C C 13 176.335 0.3 . 1 . . . . . 99 GLU C . 51440 1 376 . 1 . 1 99 99 GLU CA C 13 56.564 0.3 . 1 . . . . . 99 GLU CA . 51440 1 377 . 1 . 1 99 99 GLU CB C 13 30.048 0.3 . 1 . . . . . 99 GLU CB . 51440 1 378 . 1 . 1 99 99 GLU N N 15 121.661 0.3 . 1 . . . . . 99 GLU N . 51440 1 379 . 1 . 1 100 100 LEU H H 1 8.200 0.020 . 1 . . . . . 100 LEU H . 51440 1 380 . 1 . 1 100 100 LEU C C 13 177.095 0.3 . 1 . . . . . 100 LEU C . 51440 1 381 . 1 . 1 100 100 LEU CA C 13 54.983 0.3 . 1 . . . . . 100 LEU CA . 51440 1 382 . 1 . 1 100 100 LEU CB C 13 42.134 0.3 . 1 . . . . . 100 LEU CB . 51440 1 383 . 1 . 1 100 100 LEU N N 15 122.755 0.3 . 1 . . . . . 100 LEU N . 51440 1 384 . 1 . 1 101 101 GLU H H 1 8.236 0.020 . 1 . . . . . 101 GLU H . 51440 1 385 . 1 . 1 101 101 GLU C C 13 175.955 0.3 . 1 . . . . . 101 GLU C . 51440 1 386 . 1 . 1 101 101 GLU CA C 13 56.466 0.3 . 1 . . . . . 101 GLU CA . 51440 1 387 . 1 . 1 101 101 GLU CB C 13 30.232 0.3 . 1 . . . . . 101 GLU CB . 51440 1 388 . 1 . 1 101 101 GLU N N 15 120.880 0.3 . 1 . . . . . 101 GLU N . 51440 1 stop_ save_