data_51503 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51503 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments of MqsR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-21 _Entry.Accession_date 2022-06-21 _Entry.Last_release_date 2022-06-21 _Entry.Original_release_date 2022-06-21 _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 Victor Yu . Y. . . 51503 2 Erik Ronzone . . . . 51503 3 Wolfgang Peti . . . . 51503 4 Rebecca Page . . . . 51503 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51503 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 175 51503 '15N chemical shifts' 90 51503 '1H chemical shifts' 90 51503 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-11-07 2022-06-21 update BMRB 'update entry citation' 51503 1 . . 2022-10-31 2022-06-21 original author 'original release' 51503 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51502 'assignments of MqsR in complex with its canonical antitoxin MqsA (Residues 1-76)' 51503 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51503 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36162504 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; MqsR is a noncanonical microbial RNase toxin that is inhibited by antitoxin MqsA via steric blockage of substrate binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 102535 _Citation.Page_last 102535 _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 Victor Yu . Y. . . 51503 1 2 Eric Ronzone . . . . 51503 1 3 Dana Lord . . . . 51503 1 4 Wolfgang Peti . . . . 51503 1 5 Rebecca Page . . . . 51503 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51503 _Assembly.ID 1 _Assembly.Name MqsR _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 MqsR 1 $entity_1 . . yes native no no . . . 51503 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51503 _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 ; MEKRTPHTRLSQVKKLVNAG QVRTTRSALLNADELGLDFD GMCNVIIGLSESDFYKSMTT YSDHTIWQDVYRPRLVTGQV YLKITVIHDVLIVSFKEK ; _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 98 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'RNase, toxin' 51503 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51503 1 2 . GLU . 51503 1 3 . LYS . 51503 1 4 . ARG . 51503 1 5 . THR . 51503 1 6 . PRO . 51503 1 7 . HIS . 51503 1 8 . THR . 51503 1 9 . ARG . 51503 1 10 . LEU . 51503 1 11 . SER . 51503 1 12 . GLN . 51503 1 13 . VAL . 51503 1 14 . LYS . 51503 1 15 . LYS . 51503 1 16 . LEU . 51503 1 17 . VAL . 51503 1 18 . ASN . 51503 1 19 . ALA . 51503 1 20 . GLY . 51503 1 21 . GLN . 51503 1 22 . VAL . 51503 1 23 . ARG . 51503 1 24 . THR . 51503 1 25 . THR . 51503 1 26 . ARG . 51503 1 27 . SER . 51503 1 28 . ALA . 51503 1 29 . LEU . 51503 1 30 . LEU . 51503 1 31 . ASN . 51503 1 32 . ALA . 51503 1 33 . ASP . 51503 1 34 . GLU . 51503 1 35 . LEU . 51503 1 36 . GLY . 51503 1 37 . LEU . 51503 1 38 . ASP . 51503 1 39 . PHE . 51503 1 40 . ASP . 51503 1 41 . GLY . 51503 1 42 . MET . 51503 1 43 . CYS . 51503 1 44 . ASN . 51503 1 45 . VAL . 51503 1 46 . ILE . 51503 1 47 . ILE . 51503 1 48 . GLY . 51503 1 49 . LEU . 51503 1 50 . SER . 51503 1 51 . GLU . 51503 1 52 . SER . 51503 1 53 . ASP . 51503 1 54 . PHE . 51503 1 55 . TYR . 51503 1 56 . LYS . 51503 1 57 . SER . 51503 1 58 . MET . 51503 1 59 . THR . 51503 1 60 . THR . 51503 1 61 . TYR . 51503 1 62 . SER . 51503 1 63 . ASP . 51503 1 64 . HIS . 51503 1 65 . THR . 51503 1 66 . ILE . 51503 1 67 . TRP . 51503 1 68 . GLN . 51503 1 69 . ASP . 51503 1 70 . VAL . 51503 1 71 . TYR . 51503 1 72 . ARG . 51503 1 73 . PRO . 51503 1 74 . ARG . 51503 1 75 . LEU . 51503 1 76 . VAL . 51503 1 77 . THR . 51503 1 78 . GLY . 51503 1 79 . GLN . 51503 1 80 . VAL . 51503 1 81 . TYR . 51503 1 82 . LEU . 51503 1 83 . LYS . 51503 1 84 . ILE . 51503 1 85 . THR . 51503 1 86 . VAL . 51503 1 87 . ILE . 51503 1 88 . HIS . 51503 1 89 . ASP . 51503 1 90 . VAL . 51503 1 91 . LEU . 51503 1 92 . ILE . 51503 1 93 . VAL . 51503 1 94 . SER . 51503 1 95 . PHE . 51503 1 96 . LYS . 51503 1 97 . GLU . 51503 1 98 . LYS . 51503 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 51503 1 . GLU 2 2 51503 1 . LYS 3 3 51503 1 . ARG 4 4 51503 1 . THR 5 5 51503 1 . PRO 6 6 51503 1 . HIS 7 7 51503 1 . THR 8 8 51503 1 . ARG 9 9 51503 1 . LEU 10 10 51503 1 . SER 11 11 51503 1 . GLN 12 12 51503 1 . VAL 13 13 51503 1 . LYS 14 14 51503 1 . LYS 15 15 51503 1 . LEU 16 16 51503 1 . VAL 17 17 51503 1 . ASN 18 18 51503 1 . ALA 19 19 51503 1 . GLY 20 20 51503 1 . GLN 21 21 51503 1 . VAL 22 22 51503 1 . ARG 23 23 51503 1 . THR 24 24 51503 1 . THR 25 25 51503 1 . ARG 26 26 51503 1 . SER 27 27 51503 1 . ALA 28 28 51503 1 . LEU 29 29 51503 1 . LEU 30 30 51503 1 . ASN 31 31 51503 1 . ALA 32 32 51503 1 . ASP 33 33 51503 1 . GLU 34 34 51503 1 . LEU 35 35 51503 1 . GLY 36 36 51503 1 . LEU 37 37 51503 1 . ASP 38 38 51503 1 . PHE 39 39 51503 1 . ASP 40 40 51503 1 . GLY 41 41 51503 1 . MET 42 42 51503 1 . CYS 43 43 51503 1 . ASN 44 44 51503 1 . VAL 45 45 51503 1 . ILE 46 46 51503 1 . ILE 47 47 51503 1 . GLY 48 48 51503 1 . LEU 49 49 51503 1 . SER 50 50 51503 1 . GLU 51 51 51503 1 . SER 52 52 51503 1 . ASP 53 53 51503 1 . PHE 54 54 51503 1 . TYR 55 55 51503 1 . LYS 56 56 51503 1 . SER 57 57 51503 1 . MET 58 58 51503 1 . THR 59 59 51503 1 . THR 60 60 51503 1 . TYR 61 61 51503 1 . SER 62 62 51503 1 . ASP 63 63 51503 1 . HIS 64 64 51503 1 . THR 65 65 51503 1 . ILE 66 66 51503 1 . TRP 67 67 51503 1 . GLN 68 68 51503 1 . ASP 69 69 51503 1 . VAL 70 70 51503 1 . TYR 71 71 51503 1 . ARG 72 72 51503 1 . PRO 73 73 51503 1 . ARG 74 74 51503 1 . LEU 75 75 51503 1 . VAL 76 76 51503 1 . THR 77 77 51503 1 . GLY 78 78 51503 1 . GLN 79 79 51503 1 . VAL 80 80 51503 1 . TYR 81 81 51503 1 . LEU 82 82 51503 1 . LYS 83 83 51503 1 . ILE 84 84 51503 1 . THR 85 85 51503 1 . VAL 86 86 51503 1 . ILE 87 87 51503 1 . HIS 88 88 51503 1 . ASP 89 89 51503 1 . VAL 90 90 51503 1 . LEU 91 91 51503 1 . ILE 92 92 51503 1 . VAL 93 93 51503 1 . SER 94 94 51503 1 . PHE 95 95 51503 1 . LYS 96 96 51503 1 . GLU 97 97 51503 1 . LYS 98 98 51503 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 51503 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51503 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 51503 _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 'Escherichia coli' 'BL21 (DE3)' . plasmid . . pET30a . . . 51503 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51503 _Sample.ID 1 _Sample.Name MqsR _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 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51503 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51503 1 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51503 1 4 MqsR '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51503 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51503 _Sample.ID 2 _Sample.Name MqsR_15N _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51503 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51503 2 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51503 2 4 MqsR '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51503 2 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 51503 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_cond _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' 50 . mM 51503 1 pH 6.5 . pH 51503 1 pressure 1 . atm 51503 1 temperature 298 . K 51503 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51503 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51503 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51503 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51503 2 processing . 51503 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 51503 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 500-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51503 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51503 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51503 1 3 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51503 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51503 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51503 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 51503 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name MqsR_chem_shift_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DDS 'methyl protons' . . . . ppm 0 external indirect 0.2514495 . . . . . 51503 1 H 1 DDS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51503 1 N 15 DDS 'methyl protons' . . . . ppm 0 external indirect 0.1013291 . . . . . 51503 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 51503 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assign_chem_shift_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 51503 1 2 '3D HNCA' . . . 51503 1 3 '3D HN(CO)CA' . . . 51503 1 4 '3D HNCACB' . . . 51503 1 5 '3D CBCA(CO)NH' . . . 51503 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 . . 51503 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 2 2 GLU H H 1 8.702 0.020 . 1 . . . . . 2 GLU H . 51503 1 2 . 1 . 1 2 2 GLU CA C 13 52.284 0.3 . 1 . . . . . 2 GLU CA . 51503 1 3 . 1 . 1 2 2 GLU CB C 13 31.423 0.3 . 1 . . . . . 2 GLU CB . 51503 1 4 . 1 . 1 2 2 GLU N N 15 120.041 0.3 . 1 . . . . . 2 GLU N . 51503 1 5 . 1 . 1 3 3 LYS H H 1 9.385 0.020 . 1 . . . . . 3 LYS H . 51503 1 6 . 1 . 1 3 3 LYS CA C 13 52.733 0.3 . 1 . . . . . 3 LYS CA . 51503 1 7 . 1 . 1 3 3 LYS CB C 13 33.552 0.3 . 1 . . . . . 3 LYS CB . 51503 1 8 . 1 . 1 3 3 LYS N N 15 118.342 0.3 . 1 . . . . . 3 LYS N . 51503 1 9 . 1 . 1 4 4 ARG H H 1 8.721 0.020 . 1 . . . . . 4 ARG H . 51503 1 10 . 1 . 1 4 4 ARG CA C 13 52.445 0.3 . 1 . . . . . 4 ARG CA . 51503 1 11 . 1 . 1 4 4 ARG CB C 13 26.583 0.3 . 1 . . . . . 4 ARG CB . 51503 1 12 . 1 . 1 4 4 ARG N N 15 118.443 0.3 . 1 . . . . . 4 ARG N . 51503 1 13 . 1 . 1 5 5 THR H H 1 7.097 0.020 . 1 . . . . . 5 THR H . 51503 1 14 . 1 . 1 5 5 THR CA C 13 54.946 0.3 . 1 . . . . . 5 THR CA . 51503 1 15 . 1 . 1 5 5 THR CB C 13 67.015 0.3 . 1 . . . . . 5 THR CB . 51503 1 16 . 1 . 1 5 5 THR N N 15 112.207 0.3 . 1 . . . . . 5 THR N . 51503 1 17 . 1 . 1 6 6 PRO CA C 13 58.917 0.3 . 1 . . . . . 6 PRO CA . 51503 1 18 . 1 . 1 6 6 PRO CB C 13 27.870 0.3 . 1 . . . . . 6 PRO CB . 51503 1 19 . 1 . 1 7 7 HIS H H 1 11.260 0.020 . 1 . . . . . 7 HIS H . 51503 1 20 . 1 . 1 7 7 HIS CA C 13 57.147 0.3 . 1 . . . . . 7 HIS CA . 51503 1 21 . 1 . 1 7 7 HIS N N 15 129.365 0.3 . 1 . . . . . 7 HIS N . 51503 1 22 . 1 . 1 8 8 THR H H 1 7.693 0.020 . 1 . . . . . 8 THR H . 51503 1 23 . 1 . 1 8 8 THR CA C 13 58.272 0.3 . 1 . . . . . 8 THR CA . 51503 1 24 . 1 . 1 8 8 THR CB C 13 66.334 0.3 . 1 . . . . . 8 THR CB . 51503 1 25 . 1 . 1 8 8 THR N N 15 113.819 0.3 . 1 . . . . . 8 THR N . 51503 1 26 . 1 . 1 9 9 ARG H H 1 8.539 0.020 . 1 . . . . . 9 ARG H . 51503 1 27 . 1 . 1 9 9 ARG CA C 13 54.285 0.3 . 1 . . . . . 9 ARG CA . 51503 1 28 . 1 . 1 9 9 ARG CB C 13 27.197 0.3 . 1 . . . . . 9 ARG CB . 51503 1 29 . 1 . 1 9 9 ARG N N 15 126.262 0.3 . 1 . . . . . 9 ARG N . 51503 1 30 . 1 . 1 10 10 LEU H H 1 9.175 0.020 . 1 . . . . . 10 LEU H . 51503 1 31 . 1 . 1 10 10 LEU CA C 13 55.113 0.3 . 1 . . . . . 10 LEU CA . 51503 1 32 . 1 . 1 10 10 LEU CB C 13 38.080 0.3 . 1 . . . . . 10 LEU CB . 51503 1 33 . 1 . 1 10 10 LEU N N 15 127.305 0.3 . 1 . . . . . 10 LEU N . 51503 1 34 . 1 . 1 11 11 SER H H 1 8.540 0.020 . 1 . . . . . 11 SER H . 51503 1 35 . 1 . 1 11 11 SER CA C 13 58.337 0.3 . 1 . . . . . 11 SER CA . 51503 1 36 . 1 . 1 11 11 SER N N 15 112.222 0.3 . 1 . . . . . 11 SER N . 51503 1 37 . 1 . 1 12 12 GLN H H 1 7.093 0.020 . 1 . . . . . 12 GLN H . 51503 1 38 . 1 . 1 12 12 GLN CA C 13 54.946 0.3 . 1 . . . . . 12 GLN CA . 51503 1 39 . 1 . 1 12 12 GLN CB C 13 25.071 0.3 . 1 . . . . . 12 GLN CB . 51503 1 40 . 1 . 1 12 12 GLN N N 15 123.317 0.3 . 1 . . . . . 12 GLN N . 51503 1 41 . 1 . 1 13 13 VAL H H 1 7.407 0.020 . 1 . . . . . 13 VAL H . 51503 1 42 . 1 . 1 13 13 VAL CA C 13 64.343 0.3 . 1 . . . . . 13 VAL CA . 51503 1 43 . 1 . 1 13 13 VAL CB C 13 28.950 0.3 . 1 . . . . . 13 VAL CB . 51503 1 44 . 1 . 1 13 13 VAL N N 15 120.489 0.3 . 1 . . . . . 13 VAL N . 51503 1 45 . 1 . 1 14 14 LYS H H 1 8.282 0.020 . 1 . . . . . 14 LYS H . 51503 1 46 . 1 . 1 14 14 LYS CA C 13 58.452 0.3 . 1 . . . . . 14 LYS CA . 51503 1 47 . 1 . 1 14 14 LYS CB C 13 29.493 0.3 . 1 . . . . . 14 LYS CB . 51503 1 48 . 1 . 1 14 14 LYS N N 15 115.530 0.3 . 1 . . . . . 14 LYS N . 51503 1 49 . 1 . 1 15 15 LYS H H 1 7.409 0.020 . 1 . . . . . 15 LYS H . 51503 1 50 . 1 . 1 15 15 LYS CA C 13 57.130 0.3 . 1 . . . . . 15 LYS CA . 51503 1 51 . 1 . 1 15 15 LYS CB C 13 29.559 0.3 . 1 . . . . . 15 LYS CB . 51503 1 52 . 1 . 1 15 15 LYS N N 15 119.314 0.3 . 1 . . . . . 15 LYS N . 51503 1 53 . 1 . 1 16 16 LEU H H 1 7.676 0.020 . 1 . . . . . 16 LEU H . 51503 1 54 . 1 . 1 16 16 LEU CA C 13 55.434 0.3 . 1 . . . . . 16 LEU CA . 51503 1 55 . 1 . 1 16 16 LEU CB C 13 39.261 0.3 . 1 . . . . . 16 LEU CB . 51503 1 56 . 1 . 1 16 16 LEU N N 15 119.969 0.3 . 1 . . . . . 16 LEU N . 51503 1 57 . 1 . 1 17 17 VAL H H 1 8.176 0.020 . 1 . . . . . 17 VAL H . 51503 1 58 . 1 . 1 17 17 VAL CA C 13 64.458 0.3 . 1 . . . . . 17 VAL CA . 51503 1 59 . 1 . 1 17 17 VAL CB C 13 28.371 0.3 . 1 . . . . . 17 VAL CB . 51503 1 60 . 1 . 1 17 17 VAL N N 15 119.791 0.3 . 1 . . . . . 17 VAL N . 51503 1 61 . 1 . 1 18 18 ASN H H 1 8.723 0.020 . 1 . . . . . 18 ASN H . 51503 1 62 . 1 . 1 18 18 ASN CA C 13 53.193 0.3 . 1 . . . . . 18 ASN CA . 51503 1 63 . 1 . 1 18 18 ASN CB C 13 35.631 0.3 . 1 . . . . . 18 ASN CB . 51503 1 64 . 1 . 1 18 18 ASN N N 15 119.815 0.3 . 1 . . . . . 18 ASN N . 51503 1 65 . 1 . 1 19 19 ALA H H 1 7.364 0.020 . 1 . . . . . 19 ALA H . 51503 1 66 . 1 . 1 19 19 ALA CA C 13 49.227 0.3 . 1 . . . . . 19 ALA CA . 51503 1 67 . 1 . 1 19 19 ALA CB C 13 16.359 0.3 . 1 . . . . . 19 ALA CB . 51503 1 68 . 1 . 1 19 19 ALA N N 15 119.510 0.3 . 1 . . . . . 19 ALA N . 51503 1 69 . 1 . 1 20 20 GLY H H 1 8.033 0.020 . 1 . . . . . 20 GLY H . 51503 1 70 . 1 . 1 20 20 GLY CA C 13 42.560 0.3 . 1 . . . . . 20 GLY CA . 51503 1 71 . 1 . 1 20 20 GLY N N 15 107.543 0.3 . 1 . . . . . 20 GLY N . 51503 1 72 . 1 . 1 21 21 GLN H H 1 8.351 0.020 . 1 . . . . . 21 GLN H . 51503 1 73 . 1 . 1 21 21 GLN CA C 13 51.009 0.3 . 1 . . . . . 21 GLN CA . 51503 1 74 . 1 . 1 21 21 GLN CB C 13 24.085 0.3 . 1 . . . . . 21 GLN CB . 51503 1 75 . 1 . 1 21 21 GLN N N 15 124.157 0.3 . 1 . . . . . 21 GLN N . 51503 1 76 . 1 . 1 22 22 VAL H H 1 7.517 0.020 . 1 . . . . . 22 VAL H . 51503 1 77 . 1 . 1 22 22 VAL CA C 13 55.434 0.3 . 1 . . . . . 22 VAL CA . 51503 1 78 . 1 . 1 22 22 VAL CB C 13 31.011 0.3 . 1 . . . . . 22 VAL CB . 51503 1 79 . 1 . 1 22 22 VAL N N 15 118.676 0.3 . 1 . . . . . 22 VAL N . 51503 1 80 . 1 . 1 23 23 ARG H H 1 9.213 0.020 . 1 . . . . . 23 ARG H . 51503 1 81 . 1 . 1 23 23 ARG CA C 13 51.440 0.3 . 1 . . . . . 23 ARG CA . 51503 1 82 . 1 . 1 23 23 ARG CB C 13 32.991 0.3 . 1 . . . . . 23 ARG CB . 51503 1 83 . 1 . 1 23 23 ARG N N 15 126.038 0.3 . 1 . . . . . 23 ARG N . 51503 1 84 . 1 . 1 24 24 THR H H 1 8.553 0.020 . 1 . . . . . 24 THR H . 51503 1 85 . 1 . 1 24 24 THR CA C 13 56.526 0.3 . 1 . . . . . 24 THR CA . 51503 1 86 . 1 . 1 24 24 THR CB C 13 68.067 0.3 . 1 . . . . . 24 THR CB . 51503 1 87 . 1 . 1 24 24 THR N N 15 112.919 0.3 . 1 . . . . . 24 THR N . 51503 1 88 . 1 . 1 25 25 THR H H 1 8.223 0.020 . 1 . . . . . 25 THR H . 51503 1 89 . 1 . 1 25 25 THR CA C 13 58.423 0.3 . 1 . . . . . 25 THR CA . 51503 1 90 . 1 . 1 25 25 THR CB C 13 68.302 0.3 . 1 . . . . . 25 THR CB . 51503 1 91 . 1 . 1 25 25 THR N N 15 116.710 0.3 . 1 . . . . . 25 THR N . 51503 1 92 . 1 . 1 27 27 SER H H 1 8.389 0.020 . 1 . . . . . 27 SER H . 51503 1 93 . 1 . 1 27 27 SER CA C 13 58.645 0.3 . 1 . . . . . 27 SER CA . 51503 1 94 . 1 . 1 27 27 SER CB C 13 59.687 0.3 . 1 . . . . . 27 SER CB . 51503 1 95 . 1 . 1 27 27 SER N N 15 112.781 0.3 . 1 . . . . . 27 SER N . 51503 1 96 . 1 . 1 28 28 ALA H H 1 7.603 0.020 . 1 . . . . . 28 ALA H . 51503 1 97 . 1 . 1 28 28 ALA CA C 13 52.330 0.3 . 1 . . . . . 28 ALA CA . 51503 1 98 . 1 . 1 28 28 ALA CB C 13 15.368 0.3 . 1 . . . . . 28 ALA CB . 51503 1 99 . 1 . 1 28 28 ALA N N 15 123.206 0.3 . 1 . . . . . 28 ALA N . 51503 1 100 . 1 . 1 29 29 LEU H H 1 7.293 0.020 . 1 . . . . . 29 LEU H . 51503 1 101 . 1 . 1 29 29 LEU CA C 13 55.089 0.3 . 1 . . . . . 29 LEU CA . 51503 1 102 . 1 . 1 29 29 LEU CB C 13 39.591 0.3 . 1 . . . . . 29 LEU CB . 51503 1 103 . 1 . 1 29 29 LEU N N 15 117.909 0.3 . 1 . . . . . 29 LEU N . 51503 1 104 . 1 . 1 30 30 LEU H H 1 8.148 0.020 . 1 . . . . . 30 LEU H . 51503 1 105 . 1 . 1 30 30 LEU CA C 13 55.176 0.3 . 1 . . . . . 30 LEU CA . 51503 1 106 . 1 . 1 30 30 LEU CB C 13 38.931 0.3 . 1 . . . . . 30 LEU CB . 51503 1 107 . 1 . 1 30 30 LEU N N 15 119.915 0.3 . 1 . . . . . 30 LEU N . 51503 1 108 . 1 . 1 31 31 ASN H H 1 8.211 0.020 . 1 . . . . . 31 ASN H . 51503 1 109 . 1 . 1 31 31 ASN CA C 13 53.595 0.3 . 1 . . . . . 31 ASN CA . 51503 1 110 . 1 . 1 31 31 ASN CB C 13 36.687 0.3 . 1 . . . . . 31 ASN CB . 51503 1 111 . 1 . 1 31 31 ASN N N 15 118.687 0.3 . 1 . . . . . 31 ASN N . 51503 1 112 . 1 . 1 32 32 ALA H H 1 8.627 0.020 . 1 . . . . . 32 ALA H . 51503 1 113 . 1 . 1 32 32 ALA CA C 13 53.020 0.3 . 1 . . . . . 32 ALA CA . 51503 1 114 . 1 . 1 32 32 ALA CB C 13 14.576 0.3 . 1 . . . . . 32 ALA CB . 51503 1 115 . 1 . 1 32 32 ALA N N 15 123.327 0.3 . 1 . . . . . 32 ALA N . 51503 1 116 . 1 . 1 33 33 ASP H H 1 8.048 0.020 . 1 . . . . . 33 ASP H . 51503 1 117 . 1 . 1 33 33 ASP CA C 13 54.917 0.3 . 1 . . . . . 33 ASP CA . 51503 1 118 . 1 . 1 33 33 ASP CB C 13 39.261 0.3 . 1 . . . . . 33 ASP CB . 51503 1 119 . 1 . 1 33 33 ASP N N 15 119.971 0.3 . 1 . . . . . 33 ASP N . 51503 1 120 . 1 . 1 34 34 GLU H H 1 7.570 0.020 . 1 . . . . . 34 GLU H . 51503 1 121 . 1 . 1 34 34 GLU CA C 13 56.268 0.3 . 1 . . . . . 34 GLU CA . 51503 1 122 . 1 . 1 34 34 GLU CB C 13 26.721 0.3 . 1 . . . . . 34 GLU CB . 51503 1 123 . 1 . 1 34 34 GLU N N 15 118.890 0.3 . 1 . . . . . 34 GLU N . 51503 1 124 . 1 . 1 35 35 LEU H H 1 7.324 0.020 . 1 . . . . . 35 LEU H . 51503 1 125 . 1 . 1 35 35 LEU CA C 13 51.670 0.3 . 1 . . . . . 35 LEU CA . 51503 1 126 . 1 . 1 35 35 LEU CB C 13 39.657 0.3 . 1 . . . . . 35 LEU CB . 51503 1 127 . 1 . 1 35 35 LEU N N 15 117.730 0.3 . 1 . . . . . 35 LEU N . 51503 1 128 . 1 . 1 36 36 GLY H H 1 7.892 0.020 . 1 . . . . . 36 GLY H . 51503 1 129 . 1 . 1 36 36 GLY CA C 13 42.703 0.3 . 1 . . . . . 36 GLY CA . 51503 1 130 . 1 . 1 36 36 GLY N N 15 107.552 0.3 . 1 . . . . . 36 GLY N . 51503 1 131 . 1 . 1 37 37 LEU H H 1 8.000 0.020 . 1 . . . . . 37 LEU H . 51503 1 132 . 1 . 1 37 37 LEU CA C 13 51.009 0.3 . 1 . . . . . 37 LEU CA . 51503 1 133 . 1 . 1 37 37 LEU CB C 13 42.367 0.3 . 1 . . . . . 37 LEU CB . 51503 1 134 . 1 . 1 37 37 LEU N N 15 121.566 0.3 . 1 . . . . . 37 LEU N . 51503 1 135 . 1 . 1 38 38 ASP H H 1 7.504 0.020 . 1 . . . . . 38 ASP H . 51503 1 136 . 1 . 1 38 38 ASP CA C 13 48.135 0.3 . 1 . . . . . 38 ASP CA . 51503 1 137 . 1 . 1 38 38 ASP CB C 13 38.403 0.3 . 1 . . . . . 38 ASP CB . 51503 1 138 . 1 . 1 38 38 ASP N N 15 119.892 0.3 . 1 . . . . . 38 ASP N . 51503 1 139 . 1 . 1 39 39 PHE H H 1 8.613 0.020 . 1 . . . . . 39 PHE H . 51503 1 140 . 1 . 1 39 39 PHE CA C 13 58.739 0.3 . 1 . . . . . 39 PHE CA . 51503 1 141 . 1 . 1 39 39 PHE CB C 13 36.182 0.3 . 1 . . . . . 39 PHE CB . 51503 1 142 . 1 . 1 39 39 PHE N N 15 119.544 0.3 . 1 . . . . . 39 PHE N . 51503 1 143 . 1 . 1 40 40 ASP H H 1 8.176 0.020 . 1 . . . . . 40 ASP H . 51503 1 144 . 1 . 1 40 40 ASP CA C 13 55.204 0.3 . 1 . . . . . 40 ASP CA . 51503 1 145 . 1 . 1 40 40 ASP CB C 13 37.083 0.3 . 1 . . . . . 40 ASP CB . 51503 1 146 . 1 . 1 40 40 ASP N N 15 119.968 0.3 . 1 . . . . . 40 ASP N . 51503 1 147 . 1 . 1 41 41 GLY H H 1 8.471 0.020 . 1 . . . . . 41 GLY H . 51503 1 148 . 1 . 1 41 41 GLY CA C 13 44.485 0.3 . 1 . . . . . 41 GLY CA . 51503 1 149 . 1 . 1 41 41 GLY N N 15 109.813 0.3 . 1 . . . . . 41 GLY N . 51503 1 150 . 1 . 1 42 42 MET H H 1 8.423 0.020 . 1 . . . . . 42 MET H . 51503 1 151 . 1 . 1 42 42 MET CA C 13 57.503 0.3 . 1 . . . . . 42 MET CA . 51503 1 152 . 1 . 1 42 42 MET CB C 13 31.803 0.3 . 1 . . . . . 42 MET CB . 51503 1 153 . 1 . 1 42 42 MET N N 15 122.682 0.3 . 1 . . . . . 42 MET N . 51503 1 154 . 1 . 1 43 43 CYS H H 1 7.685 0.020 . 1 . . . . . 43 CYS H . 51503 1 155 . 1 . 1 43 43 CYS CA C 13 62.101 0.3 . 1 . . . . . 43 CYS CA . 51503 1 156 . 1 . 1 43 43 CYS CB C 13 23.355 0.3 . 1 . . . . . 43 CYS CB . 51503 1 157 . 1 . 1 43 43 CYS N N 15 116.689 0.3 . 1 . . . . . 43 CYS N . 51503 1 158 . 1 . 1 44 44 ASN H H 1 8.072 0.020 . 1 . . . . . 44 ASN H . 51503 1 159 . 1 . 1 44 44 ASN CA C 13 53.196 0.3 . 1 . . . . . 44 ASN CA . 51503 1 160 . 1 . 1 44 44 ASN CB C 13 35.289 0.3 . 1 . . . . . 44 ASN CB . 51503 1 161 . 1 . 1 44 44 ASN N N 15 117.958 0.3 . 1 . . . . . 44 ASN N . 51503 1 162 . 1 . 1 45 45 VAL H H 1 7.690 0.020 . 1 . . . . . 45 VAL H . 51503 1 163 . 1 . 1 45 45 VAL CA C 13 63.481 0.3 . 1 . . . . . 45 VAL CA . 51503 1 164 . 1 . 1 45 45 VAL CB C 13 27.898 0.3 . 1 . . . . . 45 VAL CB . 51503 1 165 . 1 . 1 45 45 VAL N N 15 121.823 0.3 . 1 . . . . . 45 VAL N . 51503 1 166 . 1 . 1 46 46 ILE H H 1 7.244 0.020 . 1 . . . . . 46 ILE H . 51503 1 167 . 1 . 1 46 46 ILE CA C 13 61.699 0.3 . 1 . . . . . 46 ILE CA . 51503 1 168 . 1 . 1 46 46 ILE CB C 13 33.519 0.3 . 1 . . . . . 46 ILE CB . 51503 1 169 . 1 . 1 46 46 ILE N N 15 118.533 0.3 . 1 . . . . . 46 ILE N . 51503 1 170 . 1 . 1 47 47 ILE H H 1 7.869 0.020 . 1 . . . . . 47 ILE H . 51503 1 171 . 1 . 1 47 47 ILE CA C 13 60.205 0.3 . 1 . . . . . 47 ILE CA . 51503 1 172 . 1 . 1 47 47 ILE CB C 13 33.453 0.3 . 1 . . . . . 47 ILE CB . 51503 1 173 . 1 . 1 47 47 ILE N N 15 117.117 0.3 . 1 . . . . . 47 ILE N . 51503 1 174 . 1 . 1 48 48 GLY H H 1 7.524 0.020 . 1 . . . . . 48 GLY H . 51503 1 175 . 1 . 1 48 48 GLY CA C 13 42.157 0.3 . 1 . . . . . 48 GLY CA . 51503 1 176 . 1 . 1 48 48 GLY N N 15 106.674 0.3 . 1 . . . . . 48 GLY N . 51503 1 177 . 1 . 1 49 49 LEU H H 1 7.277 0.020 . 1 . . . . . 49 LEU H . 51503 1 178 . 1 . 1 49 49 LEU CA C 13 52.905 0.3 . 1 . . . . . 49 LEU CA . 51503 1 179 . 1 . 1 49 49 LEU CB C 13 41.047 0.3 . 1 . . . . . 49 LEU CB . 51503 1 180 . 1 . 1 49 49 LEU N N 15 120.644 0.3 . 1 . . . . . 49 LEU N . 51503 1 181 . 1 . 1 50 50 SER H H 1 8.946 0.020 . 1 . . . . . 50 SER H . 51503 1 182 . 1 . 1 50 50 SER CA C 13 53.193 0.3 . 1 . . . . . 50 SER CA . 51503 1 183 . 1 . 1 50 50 SER CB C 13 62.939 0.3 . 1 . . . . . 50 SER CB . 51503 1 184 . 1 . 1 50 50 SER N N 15 115.668 0.3 . 1 . . . . . 50 SER N . 51503 1 185 . 1 . 1 51 51 GLU H H 1 9.306 0.020 . 1 . . . . . 51 GLU H . 51503 1 186 . 1 . 1 51 51 GLU CA C 13 58.021 0.3 . 1 . . . . . 51 GLU CA . 51503 1 187 . 1 . 1 51 51 GLU CB C 13 26.123 0.3 . 1 . . . . . 51 GLU CB . 51503 1 188 . 1 . 1 51 51 GLU N N 15 124.477 0.3 . 1 . . . . . 51 GLU N . 51503 1 189 . 1 . 1 52 52 SER H H 1 8.099 0.020 . 1 . . . . . 52 SER H . 51503 1 190 . 1 . 1 52 52 SER CA C 13 57.388 0.3 . 1 . . . . . 52 SER CA . 51503 1 191 . 1 . 1 52 52 SER CB C 13 60.112 0.3 . 1 . . . . . 52 SER CB . 51503 1 192 . 1 . 1 52 52 SER N N 15 112.407 0.3 . 1 . . . . . 52 SER N . 51503 1 193 . 1 . 1 53 53 ASP H H 1 8.034 0.020 . 1 . . . . . 53 ASP H . 51503 1 194 . 1 . 1 53 53 ASP CA C 13 52.647 0.3 . 1 . . . . . 53 ASP CA . 51503 1 195 . 1 . 1 53 53 ASP CB C 13 39.921 0.3 . 1 . . . . . 53 ASP CB . 51503 1 196 . 1 . 1 53 53 ASP N N 15 118.781 0.3 . 1 . . . . . 53 ASP N . 51503 1 197 . 1 . 1 54 54 PHE H H 1 7.745 0.020 . 1 . . . . . 54 PHE H . 51503 1 198 . 1 . 1 54 54 PHE CA C 13 57.130 0.3 . 1 . . . . . 54 PHE CA . 51503 1 199 . 1 . 1 54 54 PHE CB C 13 36.511 0.3 . 1 . . . . . 54 PHE CB . 51503 1 200 . 1 . 1 54 54 PHE N N 15 121.542 0.3 . 1 . . . . . 54 PHE N . 51503 1 201 . 1 . 1 55 55 TYR H H 1 8.267 0.020 . 1 . . . . . 55 TYR H . 51503 1 202 . 1 . 1 55 55 TYR CA C 13 53.221 0.3 . 1 . . . . . 55 TYR CA . 51503 1 203 . 1 . 1 55 55 TYR CB C 13 36.839 0.3 . 1 . . . . . 55 TYR CB . 51503 1 204 . 1 . 1 55 55 TYR N N 15 128.838 0.3 . 1 . . . . . 55 TYR N . 51503 1 205 . 1 . 1 56 56 LYS H H 1 6.599 0.020 . 1 . . . . . 56 LYS H . 51503 1 206 . 1 . 1 56 56 LYS CA C 13 53.193 0.3 . 1 . . . . . 56 LYS CA . 51503 1 207 . 1 . 1 56 56 LYS CB C 13 31.383 0.3 . 1 . . . . . 56 LYS CB . 51503 1 208 . 1 . 1 56 56 LYS N N 15 111.456 0.3 . 1 . . . . . 56 LYS N . 51503 1 209 . 1 . 1 57 57 SER H H 1 8.526 0.020 . 1 . . . . . 57 SER H . 51503 1 210 . 1 . 1 57 57 SER CA C 13 54.198 0.3 . 1 . . . . . 57 SER CA . 51503 1 211 . 1 . 1 57 57 SER CB C 13 63.351 0.3 . 1 . . . . . 57 SER CB . 51503 1 212 . 1 . 1 57 57 SER N N 15 115.379 0.3 . 1 . . . . . 57 SER N . 51503 1 213 . 1 . 1 58 58 MET H H 1 9.467 0.020 . 1 . . . . . 58 MET H . 51503 1 214 . 1 . 1 58 58 MET CA C 13 51.468 0.3 . 1 . . . . . 58 MET CA . 51503 1 215 . 1 . 1 58 58 MET CB C 13 34.275 0.3 . 1 . . . . . 58 MET CB . 51503 1 216 . 1 . 1 58 58 MET N N 15 122.764 0.3 . 1 . . . . . 58 MET N . 51503 1 217 . 1 . 1 59 59 THR H H 1 8.064 0.020 . 1 . . . . . 59 THR H . 51503 1 218 . 1 . 1 59 59 THR CA C 13 57.498 0.3 . 1 . . . . . 59 THR CA . 51503 1 219 . 1 . 1 59 59 THR CB C 13 67.773 0.3 . 1 . . . . . 59 THR CB . 51503 1 220 . 1 . 1 59 59 THR N N 15 113.113 0.3 . 1 . . . . . 59 THR N . 51503 1 221 . 1 . 1 60 60 THR H H 1 7.884 0.020 . 1 . . . . . 60 THR H . 51503 1 222 . 1 . 1 60 60 THR CA C 13 58.670 0.3 . 1 . . . . . 60 THR CA . 51503 1 223 . 1 . 1 60 60 THR CB C 13 66.968 0.3 . 1 . . . . . 60 THR CB . 51503 1 224 . 1 . 1 60 60 THR N N 15 112.436 0.3 . 1 . . . . . 60 THR N . 51503 1 225 . 1 . 1 61 61 TYR H H 1 8.368 0.020 . 1 . . . . . 61 TYR H . 51503 1 226 . 1 . 1 61 61 TYR CA C 13 57.141 0.3 . 1 . . . . . 61 TYR CA . 51503 1 227 . 1 . 1 61 61 TYR N N 15 122.113 0.3 . 1 . . . . . 61 TYR N . 51503 1 228 . 1 . 1 63 63 ASP H H 1 7.290 0.020 . 1 . . . . . 63 ASP H . 51503 1 229 . 1 . 1 63 63 ASP CA C 13 51.210 0.3 . 1 . . . . . 63 ASP CA . 51503 1 230 . 1 . 1 63 63 ASP N N 15 119.395 0.3 . 1 . . . . . 63 ASP N . 51503 1 231 . 1 . 1 66 66 ILE H H 1 7.183 0.020 . 1 . . . . . 66 ILE H . 51503 1 232 . 1 . 1 66 66 ILE CA C 13 57.314 0.3 . 1 . . . . . 66 ILE CA . 51503 1 233 . 1 . 1 66 66 ILE CB C 13 35.630 0.3 . 1 . . . . . 66 ILE CB . 51503 1 234 . 1 . 1 66 66 ILE N N 15 123.248 0.3 . 1 . . . . . 66 ILE N . 51503 1 235 . 1 . 1 67 67 TRP H H 1 8.328 0.020 . 1 . . . . . 67 TRP H . 51503 1 236 . 1 . 1 67 67 TRP CA C 13 54.084 0.3 . 1 . . . . . 67 TRP CA . 51503 1 237 . 1 . 1 67 67 TRP CB C 13 27.701 0.3 . 1 . . . . . 67 TRP CB . 51503 1 238 . 1 . 1 67 67 TRP N N 15 126.866 0.3 . 1 . . . . . 67 TRP N . 51503 1 239 . 1 . 1 68 68 GLN H H 1 9.623 0.020 . 1 . . . . . 68 GLN H . 51503 1 240 . 1 . 1 68 68 GLN CA C 13 50.894 0.3 . 1 . . . . . 68 GLN CA . 51503 1 241 . 1 . 1 68 68 GLN CB C 13 27.635 0.3 . 1 . . . . . 68 GLN CB . 51503 1 242 . 1 . 1 68 68 GLN N N 15 122.861 0.3 . 1 . . . . . 68 GLN N . 51503 1 243 . 1 . 1 69 69 ASP H H 1 9.219 0.020 . 1 . . . . . 69 ASP H . 51503 1 244 . 1 . 1 69 69 ASP CA C 13 52.101 0.3 . 1 . . . . . 69 ASP CA . 51503 1 245 . 1 . 1 69 69 ASP CB C 13 41.109 0.3 . 1 . . . . . 69 ASP CB . 51503 1 246 . 1 . 1 69 69 ASP N N 15 123.710 0.3 . 1 . . . . . 69 ASP N . 51503 1 247 . 1 . 1 70 70 VAL H H 1 9.058 0.020 . 1 . . . . . 70 VAL H . 51503 1 248 . 1 . 1 70 70 VAL CA C 13 58.423 0.3 . 1 . . . . . 70 VAL CA . 51503 1 249 . 1 . 1 70 70 VAL CB C 13 29.823 0.3 . 1 . . . . . 70 VAL CB . 51503 1 250 . 1 . 1 70 70 VAL N N 15 122.163 0.3 . 1 . . . . . 70 VAL N . 51503 1 251 . 1 . 1 71 71 TYR H H 1 9.401 0.020 . 1 . . . . . 71 TYR H . 51503 1 252 . 1 . 1 71 71 TYR CA C 13 53.652 0.3 . 1 . . . . . 71 TYR CA . 51503 1 253 . 1 . 1 71 71 TYR CB C 13 41.112 0.3 . 1 . . . . . 71 TYR CB . 51503 1 254 . 1 . 1 71 71 TYR N N 15 125.316 0.3 . 1 . . . . . 71 TYR N . 51503 1 255 . 1 . 1 72 72 ARG H H 1 8.912 0.020 . 1 . . . . . 72 ARG H . 51503 1 256 . 1 . 1 72 72 ARG CA C 13 49.026 0.3 . 1 . . . . . 72 ARG CA . 51503 1 257 . 1 . 1 72 72 ARG CB C 13 27.447 0.3 . 1 . . . . . 72 ARG CB . 51503 1 258 . 1 . 1 72 72 ARG N N 15 116.490 0.3 . 1 . . . . . 72 ARG N . 51503 1 259 . 1 . 1 73 73 PRO CA C 13 60.001 0.3 . 1 . . . . . 73 PRO CA . 51503 1 260 . 1 . 1 73 73 PRO CB C 13 30.069 0.3 . 1 . . . . . 73 PRO CB . 51503 1 261 . 1 . 1 74 74 ARG H H 1 8.703 0.020 . 1 . . . . . 74 ARG H . 51503 1 262 . 1 . 1 74 74 ARG CA C 13 53.030 0.3 . 1 . . . . . 74 ARG CA . 51503 1 263 . 1 . 1 74 74 ARG CB C 13 27.249 0.3 . 1 . . . . . 74 ARG CB . 51503 1 264 . 1 . 1 74 74 ARG N N 15 119.877 0.3 . 1 . . . . . 74 ARG N . 51503 1 265 . 1 . 1 75 75 LEU H H 1 7.616 0.020 . 1 . . . . . 75 LEU H . 51503 1 266 . 1 . 1 75 75 LEU CA C 13 50.577 0.3 . 1 . . . . . 75 LEU CA . 51503 1 267 . 1 . 1 75 75 LEU CB C 13 39.593 0.3 . 1 . . . . . 75 LEU CB . 51503 1 268 . 1 . 1 75 75 LEU N N 15 125.046 0.3 . 1 . . . . . 75 LEU N . 51503 1 269 . 1 . 1 76 76 VAL H H 1 8.745 0.020 . 1 . . . . . 76 VAL H . 51503 1 270 . 1 . 1 76 76 VAL CA C 13 62.906 0.3 . 1 . . . . . 76 VAL CA . 51503 1 271 . 1 . 1 76 76 VAL CB C 13 28.687 0.3 . 1 . . . . . 76 VAL CB . 51503 1 272 . 1 . 1 76 76 VAL N N 15 120.820 0.3 . 1 . . . . . 76 VAL N . 51503 1 273 . 1 . 1 77 77 THR H H 1 7.090 0.020 . 1 . . . . . 77 THR H . 51503 1 274 . 1 . 1 77 77 THR CA C 13 58.637 0.3 . 1 . . . . . 77 THR CA . 51503 1 275 . 1 . 1 77 77 THR CB C 13 65.963 0.3 . 1 . . . . . 77 THR CB . 51503 1 276 . 1 . 1 77 77 THR N N 15 105.634 0.3 . 1 . . . . . 77 THR N . 51503 1 277 . 1 . 1 78 78 GLY H H 1 7.351 0.020 . 1 . . . . . 78 GLY H . 51503 1 278 . 1 . 1 78 78 GLY CA C 13 41.094 0.3 . 1 . . . . . 78 GLY CA . 51503 1 279 . 1 . 1 78 78 GLY N N 15 109.708 0.3 . 1 . . . . . 78 GLY N . 51503 1 280 . 1 . 1 79 79 GLN H H 1 8.606 0.020 . 1 . . . . . 79 GLN H . 51503 1 281 . 1 . 1 79 79 GLN CA C 13 53.394 0.3 . 1 . . . . . 79 GLN CA . 51503 1 282 . 1 . 1 79 79 GLN CB C 13 27.361 0.3 . 1 . . . . . 79 GLN CB . 51503 1 283 . 1 . 1 79 79 GLN N N 15 121.294 0.3 . 1 . . . . . 79 GLN N . 51503 1 284 . 1 . 1 80 80 VAL H H 1 7.915 0.020 . 1 . . . . . 80 VAL H . 51503 1 285 . 1 . 1 80 80 VAL CA C 13 56.919 0.3 . 1 . . . . . 80 VAL CA . 51503 1 286 . 1 . 1 80 80 VAL CB C 13 32.175 0.3 . 1 . . . . . 80 VAL CB . 51503 1 287 . 1 . 1 80 80 VAL N N 15 121.406 0.3 . 1 . . . . . 80 VAL N . 51503 1 288 . 1 . 1 81 81 TYR H H 1 8.481 0.020 . 1 . . . . . 81 TYR H . 51503 1 289 . 1 . 1 81 81 TYR CA C 13 54.285 0.3 . 1 . . . . . 81 TYR CA . 51503 1 290 . 1 . 1 81 81 TYR CB C 13 36.885 0.3 . 1 . . . . . 81 TYR CB . 51503 1 291 . 1 . 1 81 81 TYR N N 15 120.434 0.3 . 1 . . . . . 81 TYR N . 51503 1 292 . 1 . 1 82 82 LEU H H 1 9.153 0.020 . 1 . . . . . 82 LEU H . 51503 1 293 . 1 . 1 82 82 LEU CA C 13 50.348 0.3 . 1 . . . . . 82 LEU CA . 51503 1 294 . 1 . 1 82 82 LEU CB C 13 42.625 0.3 . 1 . . . . . 82 LEU CB . 51503 1 295 . 1 . 1 82 82 LEU N N 15 126.466 0.3 . 1 . . . . . 82 LEU N . 51503 1 296 . 1 . 1 83 83 LYS H H 1 8.317 0.020 . 1 . . . . . 83 LYS H . 51503 1 297 . 1 . 1 83 83 LYS CA C 13 51.899 0.3 . 1 . . . . . 83 LYS CA . 51503 1 298 . 1 . 1 83 83 LYS CB C 13 33.158 0.3 . 1 . . . . . 83 LYS CB . 51503 1 299 . 1 . 1 83 83 LYS N N 15 123.138 0.3 . 1 . . . . . 83 LYS N . 51503 1 300 . 1 . 1 84 84 ILE H H 1 9.207 0.020 . 1 . . . . . 84 ILE H . 51503 1 301 . 1 . 1 84 84 ILE CA C 13 56.066 0.3 . 1 . . . . . 84 ILE CA . 51503 1 302 . 1 . 1 84 84 ILE CB C 13 40.515 0.3 . 1 . . . . . 84 ILE CB . 51503 1 303 . 1 . 1 84 84 ILE N N 15 117.989 0.3 . 1 . . . . . 84 ILE N . 51503 1 304 . 1 . 1 85 85 THR H H 1 9.082 0.020 . 1 . . . . . 85 THR H . 51503 1 305 . 1 . 1 85 85 THR CA C 13 59.084 0.3 . 1 . . . . . 85 THR CA . 51503 1 306 . 1 . 1 85 85 THR CB C 13 70.480 0.3 . 1 . . . . . 85 THR CB . 51503 1 307 . 1 . 1 85 85 THR N N 15 118.901 0.3 . 1 . . . . . 85 THR N . 51503 1 308 . 1 . 1 86 86 VAL H H 1 9.184 0.020 . 1 . . . . . 86 VAL H . 51503 1 309 . 1 . 1 86 86 VAL CA C 13 58.164 0.3 . 1 . . . . . 86 VAL CA . 51503 1 310 . 1 . 1 86 86 VAL CB C 13 30.351 0.3 . 1 . . . . . 86 VAL CB . 51503 1 311 . 1 . 1 86 86 VAL N N 15 129.288 0.3 . 1 . . . . . 86 VAL N . 51503 1 312 . 1 . 1 87 87 ILE H H 1 7.964 0.020 . 1 . . . . . 87 ILE H . 51503 1 313 . 1 . 1 87 87 ILE CA C 13 60.205 0.3 . 1 . . . . . 87 ILE CA . 51503 1 314 . 1 . 1 87 87 ILE CB C 13 33.717 0.3 . 1 . . . . . 87 ILE CB . 51503 1 315 . 1 . 1 87 87 ILE N N 15 129.817 0.3 . 1 . . . . . 87 ILE N . 51503 1 316 . 1 . 1 89 89 ASP H H 1 7.918 0.020 . 1 . . . . . 89 ASP H . 51503 1 317 . 1 . 1 89 89 ASP CA C 13 48.537 0.3 . 1 . . . . . 89 ASP CA . 51503 1 318 . 1 . 1 89 89 ASP CB C 13 38.337 0.3 . 1 . . . . . 89 ASP CB . 51503 1 319 . 1 . 1 89 89 ASP N N 15 118.203 0.3 . 1 . . . . . 89 ASP N . 51503 1 320 . 1 . 1 90 90 VAL H H 1 8.126 0.020 . 1 . . . . . 90 VAL H . 51503 1 321 . 1 . 1 90 90 VAL CA C 13 59.975 0.3 . 1 . . . . . 90 VAL CA . 51503 1 322 . 1 . 1 90 90 VAL CB C 13 29.955 0.3 . 1 . . . . . 90 VAL CB . 51503 1 323 . 1 . 1 90 90 VAL N N 15 117.551 0.3 . 1 . . . . . 90 VAL N . 51503 1 324 . 1 . 1 91 91 LEU H H 1 8.961 0.020 . 1 . . . . . 91 LEU H . 51503 1 325 . 1 . 1 91 91 LEU CA C 13 50.118 0.3 . 1 . . . . . 91 LEU CA . 51503 1 326 . 1 . 1 91 91 LEU CB C 13 40.874 0.3 . 1 . . . . . 91 LEU CB . 51503 1 327 . 1 . 1 91 91 LEU N N 15 128.370 0.3 . 1 . . . . . 91 LEU N . 51503 1 328 . 1 . 1 92 92 ILE H H 1 9.083 0.020 . 1 . . . . . 92 ILE H . 51503 1 329 . 1 . 1 92 92 ILE CA C 13 59.544 0.3 . 1 . . . . . 92 ILE CA . 51503 1 330 . 1 . 1 92 92 ILE CB C 13 34.383 0.3 . 1 . . . . . 92 ILE CB . 51503 1 331 . 1 . 1 92 92 ILE N N 15 127.025 0.3 . 1 . . . . . 92 ILE N . 51503 1 332 . 1 . 1 93 93 VAL H H 1 8.774 0.020 . 1 . . . . . 93 VAL H . 51503 1 333 . 1 . 1 93 93 VAL CA C 13 61.756 0.3 . 1 . . . . . 93 VAL CA . 51503 1 334 . 1 . 1 93 93 VAL CB C 13 30.589 0.3 . 1 . . . . . 93 VAL CB . 51503 1 335 . 1 . 1 93 93 VAL N N 15 128.196 0.3 . 1 . . . . . 93 VAL N . 51503 1 336 . 1 . 1 94 94 SER H H 1 7.749 0.020 . 1 . . . . . 94 SER H . 51503 1 337 . 1 . 1 94 94 SER CA C 13 54.313 0.3 . 1 . . . . . 94 SER CA . 51503 1 338 . 1 . 1 94 94 SER CB C 13 62.647 0.3 . 1 . . . . . 94 SER CB . 51503 1 339 . 1 . 1 94 94 SER N N 15 111.570 0.3 . 1 . . . . . 94 SER N . 51503 1 340 . 1 . 1 95 95 PHE H H 1 8.885 0.020 . 1 . . . . . 95 PHE H . 51503 1 341 . 1 . 1 95 95 PHE CA C 13 55.176 0.3 . 1 . . . . . 95 PHE CA . 51503 1 342 . 1 . 1 95 95 PHE CB C 13 39.195 0.3 . 1 . . . . . 95 PHE CB . 51503 1 343 . 1 . 1 95 95 PHE N N 15 128.349 0.3 . 1 . . . . . 95 PHE N . 51503 1 344 . 1 . 1 96 96 LYS H H 1 8.101 0.020 . 1 . . . . . 96 LYS H . 51503 1 345 . 1 . 1 96 96 LYS CA C 13 53.193 0.3 . 1 . . . . . 96 LYS CA . 51503 1 346 . 1 . 1 96 96 LYS CB C 13 32.925 0.3 . 1 . . . . . 96 LYS CB . 51503 1 347 . 1 . 1 96 96 LYS N N 15 120.043 0.3 . 1 . . . . . 96 LYS N . 51503 1 348 . 1 . 1 97 97 GLU H H 1 8.924 0.020 . 1 . . . . . 97 GLU H . 51503 1 349 . 1 . 1 97 97 GLU CA C 13 54.744 0.3 . 1 . . . . . 97 GLU CA . 51503 1 350 . 1 . 1 97 97 GLU CB C 13 27.579 0.3 . 1 . . . . . 97 GLU CB . 51503 1 351 . 1 . 1 97 97 GLU N N 15 122.362 0.3 . 1 . . . . . 97 GLU N . 51503 1 352 . 1 . 1 98 98 LYS H H 1 7.660 0.020 . 1 . . . . . 98 LYS H . 51503 1 353 . 1 . 1 98 98 LYS CA C 13 54.974 0.3 . 1 . . . . . 98 LYS CA . 51503 1 354 . 1 . 1 98 98 LYS CB C 13 30.615 0.3 . 1 . . . . . 98 LYS CB . 51503 1 355 . 1 . 1 98 98 LYS N N 15 125.643 0.3 . 1 . . . . . 98 LYS N . 51503 1 stop_ save_