data_51520 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51520 _Entry.Title ; bacteriophage lambda Ea22 C-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-19 _Entry.Accession_date 2022-07-19 _Entry.Last_release_date 2022-07-19 _Entry.Original_release_date 2022-07-19 _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 'The highly thermostable dimeric C-terminal domain from bacteriophage lambda. The full-length protein is tetrameric.' _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 Logan Donaldson . W. . 0000-0001-5034-2699 51520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 51520 '15N chemical shifts' 64 51520 '1H chemical shifts' 439 51520 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 . . 2024-03-08 2022-07-19 update BMRB 'update entry citation' 51520 1 . . 2023-07-19 2022-07-19 original author 'original release' 51520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI NP_040612.1 'ead/Ea22-like family protein [Lambdavirus lambda]' 51520 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51520 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32548406 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Ea22 Proteins from Lambda and Shiga Toxin-Producing Bacteriophages Balance Structural Diversity with Functional Similarity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Omega' _Citation.Journal_name_full 'ACS omega' _Citation.Journal_volume 5 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2470-1343 _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 12236 _Citation.Page_last 12244 _Citation.Year 2020 _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 Jinge Tong J. . . . 51520 1 2 BoZena Nejman-Falenczyk B. . . . 51520 1 3 Sylwia Bloch S. . . . 51520 1 4 Alicja Wegrzyn A. . . . 51520 1 5 Grzegorz Wegrzyn G. . . . 51520 1 6 Logan Donaldson L. W. . . 51520 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51520 _Assembly.ID 1 _Assembly.Name ea22 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'ea22, chain 1' 1 $entity_1 . . yes native no no . . . 51520 1 2 'ea22, chain 2' 1 $entity_1 . . yes native no no . . . 51520 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'The protein promotes the lysogenic developmental pathway' 51520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51520 _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 ; HHHHHHMSNEVREDGNQFLV VRHPGKTPVIKHCTGDLEEF LRQLIEQDPLVTIDIITHRY YGVGGQWVQDAGEYLHMMSD AGIRIKGEIETAV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '6x-His tagged protein fragment. The last five amino acids IETAV are non-native.' _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 93 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_040612.1 . Ea22 . . . . . . . . . . . . . . 51520 1 2 yes UNP P03756 . Ea22 . . . . . . . . . . . . . . 51520 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID unknown 51520 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 . HIS . 51520 1 2 . HIS . 51520 1 3 . HIS . 51520 1 4 . HIS . 51520 1 5 . HIS . 51520 1 6 . HIS . 51520 1 7 . MET . 51520 1 8 . SER . 51520 1 9 . ASN . 51520 1 10 . GLU . 51520 1 11 . VAL . 51520 1 12 . ARG . 51520 1 13 . GLU . 51520 1 14 . ASP . 51520 1 15 . GLY . 51520 1 16 . ASN . 51520 1 17 . GLN . 51520 1 18 . PHE . 51520 1 19 . LEU . 51520 1 20 . VAL . 51520 1 21 . VAL . 51520 1 22 . ARG . 51520 1 23 . HIS . 51520 1 24 . PRO . 51520 1 25 . GLY . 51520 1 26 . LYS . 51520 1 27 . THR . 51520 1 28 . PRO . 51520 1 29 . VAL . 51520 1 30 . ILE . 51520 1 31 . LYS . 51520 1 32 . HIS . 51520 1 33 . CYS . 51520 1 34 . THR . 51520 1 35 . GLY . 51520 1 36 . ASP . 51520 1 37 . LEU . 51520 1 38 . GLU . 51520 1 39 . GLU . 51520 1 40 . PHE . 51520 1 41 . LEU . 51520 1 42 . ARG . 51520 1 43 . GLN . 51520 1 44 . LEU . 51520 1 45 . ILE . 51520 1 46 . GLU . 51520 1 47 . GLN . 51520 1 48 . ASP . 51520 1 49 . PRO . 51520 1 50 . LEU . 51520 1 51 . VAL . 51520 1 52 . THR . 51520 1 53 . ILE . 51520 1 54 . ASP . 51520 1 55 . ILE . 51520 1 56 . ILE . 51520 1 57 . THR . 51520 1 58 . HIS . 51520 1 59 . ARG . 51520 1 60 . TYR . 51520 1 61 . TYR . 51520 1 62 . GLY . 51520 1 63 . VAL . 51520 1 64 . GLY . 51520 1 65 . GLY . 51520 1 66 . GLN . 51520 1 67 . TRP . 51520 1 68 . VAL . 51520 1 69 . GLN . 51520 1 70 . ASP . 51520 1 71 . ALA . 51520 1 72 . GLY . 51520 1 73 . GLU . 51520 1 74 . TYR . 51520 1 75 . LEU . 51520 1 76 . HIS . 51520 1 77 . MET . 51520 1 78 . MET . 51520 1 79 . SER . 51520 1 80 . ASP . 51520 1 81 . ALA . 51520 1 82 . GLY . 51520 1 83 . ILE . 51520 1 84 . ARG . 51520 1 85 . ILE . 51520 1 86 . LYS . 51520 1 87 . GLY . 51520 1 88 . GLU . 51520 1 89 . ILE . 51520 1 90 . GLU . 51520 1 91 . THR . 51520 1 92 . ALA . 51520 1 93 . VAL . 51520 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 . HIS 1 1 51520 1 . HIS 2 2 51520 1 . HIS 3 3 51520 1 . HIS 4 4 51520 1 . HIS 5 5 51520 1 . HIS 6 6 51520 1 . MET 7 7 51520 1 . SER 8 8 51520 1 . ASN 9 9 51520 1 . GLU 10 10 51520 1 . VAL 11 11 51520 1 . ARG 12 12 51520 1 . GLU 13 13 51520 1 . ASP 14 14 51520 1 . GLY 15 15 51520 1 . ASN 16 16 51520 1 . GLN 17 17 51520 1 . PHE 18 18 51520 1 . LEU 19 19 51520 1 . VAL 20 20 51520 1 . VAL 21 21 51520 1 . ARG 22 22 51520 1 . HIS 23 23 51520 1 . PRO 24 24 51520 1 . GLY 25 25 51520 1 . LYS 26 26 51520 1 . THR 27 27 51520 1 . PRO 28 28 51520 1 . VAL 29 29 51520 1 . ILE 30 30 51520 1 . LYS 31 31 51520 1 . HIS 32 32 51520 1 . CYS 33 33 51520 1 . THR 34 34 51520 1 . GLY 35 35 51520 1 . ASP 36 36 51520 1 . LEU 37 37 51520 1 . GLU 38 38 51520 1 . GLU 39 39 51520 1 . PHE 40 40 51520 1 . LEU 41 41 51520 1 . ARG 42 42 51520 1 . GLN 43 43 51520 1 . LEU 44 44 51520 1 . ILE 45 45 51520 1 . GLU 46 46 51520 1 . GLN 47 47 51520 1 . ASP 48 48 51520 1 . PRO 49 49 51520 1 . LEU 50 50 51520 1 . VAL 51 51 51520 1 . THR 52 52 51520 1 . ILE 53 53 51520 1 . ASP 54 54 51520 1 . ILE 55 55 51520 1 . ILE 56 56 51520 1 . THR 57 57 51520 1 . HIS 58 58 51520 1 . ARG 59 59 51520 1 . TYR 60 60 51520 1 . TYR 61 61 51520 1 . GLY 62 62 51520 1 . VAL 63 63 51520 1 . GLY 64 64 51520 1 . GLY 65 65 51520 1 . GLN 66 66 51520 1 . TRP 67 67 51520 1 . VAL 68 68 51520 1 . GLN 69 69 51520 1 . ASP 70 70 51520 1 . ALA 71 71 51520 1 . GLY 72 72 51520 1 . GLU 73 73 51520 1 . TYR 74 74 51520 1 . LEU 75 75 51520 1 . HIS 76 76 51520 1 . MET 77 77 51520 1 . MET 78 78 51520 1 . SER 79 79 51520 1 . ASP 80 80 51520 1 . ALA 81 81 51520 1 . GLY 82 82 51520 1 . ILE 83 83 51520 1 . ARG 84 84 51520 1 . ILE 85 85 51520 1 . LYS 86 86 51520 1 . GLY 87 87 51520 1 . GLU 88 88 51520 1 . ILE 89 89 51520 1 . GLU 90 90 51520 1 . THR 91 91 51520 1 . ALA 92 92 51520 1 . VAL 93 93 51520 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 51520 _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 . 38018 organism . 'lambda bacteriophage' 'Bacteriophage sp.' . . Viruses . 'lambda bacteriophage' 'lambda bacteriophage' . . . . . . . . . . . . . 51520 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 51520 _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 BL21 . . plasmid . . pD441NH . . . 51520 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51520 _Sample.ID 1 _Sample.Name main _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM in 10 mM Tris-Cl pH 7.7, 100 mM NaCl' _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 ea22 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 51520 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 51520 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51520 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51520 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 51520 _Sample_condition_list.ID 1 _Sample_condition_list.Name main _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' 0.1 . M 51520 1 pH 7.7 . pH 51520 1 pressure 1 . atm 51520 1 temperature 305 . K 51520 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51520 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version '10.9 Rev 2021.051.13.12' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51520 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51520 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.52 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51520 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51520 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51520 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51520 _Software.ID 4 _Software.Type . _Software.Name Rosetta _Software.Version 2021.16.61629 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 51520 4 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 51520 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name avance700 _NMR_spectrometer.Details 'Bruker Avance-III 700 at York University Core Facility' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51520 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name inova600 _NMR_spectrometer.Details 'Varian Inova 600 at the Lewis Kay lab / University of Toronto' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51520 _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 . . . . . . . . . . . . . . . . . 51520 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 6 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 7 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 8 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 9 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 10 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 11 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 12 '3D CCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 13 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 14 '3D 1H-13C NOESY aliphatic' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 15 '3D 1H-13C NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51520 1 16 '3D 12C-filtered 13C-edited NOESY' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51520 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 51520 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name main _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 . . . . . . 51520 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 . . . . . 51520 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect . . . . . . 51520 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 51520 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name main _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' . . . 51520 1 2 '2D 1H-13C HSQC' . . . 51520 1 3 '3D CBCACONH' . . . 51520 1 4 '3D HNCACB' . . . 51520 1 5 '3D HNCO' . . . 51520 1 6 '3D HN(CA)CO' . . . 51520 1 7 '3D HBHA(CO)NH' . . . 51520 1 8 '3D HNCA' . . . 51520 1 9 '3D C(CO)NH' . . . 51520 1 10 '3D H(CCO)NH' . . . 51520 1 11 '3D HCCH-TOCSY' . . . 51520 1 12 '3D CCH-TOCSY' . . . 51520 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 . . 51520 1 2 $software_2 . . 51520 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 17 17 GLN C C 13 175.470 0.000 . 1 . . . . . 17 GLN C . 51520 1 2 . 1 . 1 18 18 PHE H H 1 8.632 0.004 . 1 . . . . . 18 PHE H . 51520 1 3 . 1 . 1 18 18 PHE HA H 1 4.670 0.013 . 1 . . . . . 18 PHE HA . 51520 1 4 . 1 . 1 18 18 PHE HB2 H 1 2.715 0.020 . 2 . . . . . 18 PHE HB2 . 51520 1 5 . 1 . 1 18 18 PHE HB3 H 1 2.465 0.014 . 2 . . . . . 18 PHE HB3 . 51520 1 6 . 1 . 1 18 18 PHE HD1 H 1 7.072 0.017 . 1 . . . . . 18 PHE HD1 . 51520 1 7 . 1 . 1 18 18 PHE HD2 H 1 7.072 0.017 . 1 . . . . . 18 PHE HD2 . 51520 1 8 . 1 . 1 18 18 PHE HE1 H 1 7.079 0.010 . 1 . . . . . 18 PHE HE1 . 51520 1 9 . 1 . 1 18 18 PHE HE2 H 1 7.079 0.010 . 1 . . . . . 18 PHE HE2 . 51520 1 10 . 1 . 1 18 18 PHE C C 13 170.884 0.042 . 1 . . . . . 18 PHE C . 51520 1 11 . 1 . 1 18 18 PHE CA C 13 55.860 0.295 . 1 . . . . . 18 PHE CA . 51520 1 12 . 1 . 1 18 18 PHE CB C 13 39.527 0.054 . 1 . . . . . 18 PHE CB . 51520 1 13 . 1 . 1 18 18 PHE CD1 C 13 130.041 0.000 . 1 . . . . . 18 PHE CD1 . 51520 1 14 . 1 . 1 18 18 PHE CD2 C 13 130.041 0.000 . 1 . . . . . 18 PHE CD2 . 51520 1 15 . 1 . 1 18 18 PHE CE1 C 13 133.506 0.000 . 1 . . . . . 18 PHE CE1 . 51520 1 16 . 1 . 1 18 18 PHE CE2 C 13 133.506 0.000 . 1 . . . . . 18 PHE CE2 . 51520 1 17 . 1 . 1 18 18 PHE N N 15 119.035 0.031 . 1 . . . . . 18 PHE N . 51520 1 18 . 1 . 1 19 19 LEU H H 1 8.668 0.006 . 1 . . . . . 19 LEU H . 51520 1 19 . 1 . 1 19 19 LEU HA H 1 5.516 0.012 . 1 . . . . . 19 LEU HA . 51520 1 20 . 1 . 1 19 19 LEU HB2 H 1 1.684 0.018 . 2 . . . . . 19 LEU HB2 . 51520 1 21 . 1 . 1 19 19 LEU HB3 H 1 1.159 0.011 . 2 . . . . . 19 LEU HB3 . 51520 1 22 . 1 . 1 19 19 LEU HG H 1 1.550 0.009 . 1 . . . . . 19 LEU HG . 51520 1 23 . 1 . 1 19 19 LEU HD11 H 1 0.658 0.015 . 2 . . . . . 19 LEU HD11 . 51520 1 24 . 1 . 1 19 19 LEU HD12 H 1 0.658 0.015 . 2 . . . . . 19 LEU HD12 . 51520 1 25 . 1 . 1 19 19 LEU HD13 H 1 0.658 0.015 . 2 . . . . . 19 LEU HD13 . 51520 1 26 . 1 . 1 19 19 LEU HD21 H 1 0.681 0.014 . 2 . . . . . 19 LEU HD21 . 51520 1 27 . 1 . 1 19 19 LEU HD22 H 1 0.681 0.014 . 2 . . . . . 19 LEU HD22 . 51520 1 28 . 1 . 1 19 19 LEU HD23 H 1 0.681 0.014 . 2 . . . . . 19 LEU HD23 . 51520 1 29 . 1 . 1 19 19 LEU C C 13 176.797 0.000 . 1 . . . . . 19 LEU C . 51520 1 30 . 1 . 1 19 19 LEU CA C 13 52.376 0.324 . 1 . . . . . 19 LEU CA . 51520 1 31 . 1 . 1 19 19 LEU CB C 13 44.126 0.209 . 1 . . . . . 19 LEU CB . 51520 1 32 . 1 . 1 19 19 LEU CG C 13 27.591 0.061 . 1 . . . . . 19 LEU CG . 51520 1 33 . 1 . 1 19 19 LEU CD1 C 13 25.400 0.000 . 2 . . . . . 19 LEU CD1 . 51520 1 34 . 1 . 1 19 19 LEU CD2 C 13 25.213 0.274 . 2 . . . . . 19 LEU CD2 . 51520 1 35 . 1 . 1 19 19 LEU N N 15 117.830 0.000 . 1 . . . . . 19 LEU N . 51520 1 36 . 1 . 1 20 20 VAL H H 1 8.883 0.005 . 1 . . . . . 20 VAL H . 51520 1 37 . 1 . 1 20 20 VAL HA H 1 4.667 0.019 . 1 . . . . . 20 VAL HA . 51520 1 38 . 1 . 1 20 20 VAL HB H 1 2.153 0.012 . 1 . . . . . 20 VAL HB . 51520 1 39 . 1 . 1 20 20 VAL HG11 H 1 0.837 0.012 . 2 . . . . . 20 VAL HG11 . 51520 1 40 . 1 . 1 20 20 VAL HG12 H 1 0.837 0.012 . 2 . . . . . 20 VAL HG12 . 51520 1 41 . 1 . 1 20 20 VAL HG13 H 1 0.837 0.012 . 2 . . . . . 20 VAL HG13 . 51520 1 42 . 1 . 1 20 20 VAL HG21 H 1 0.859 0.012 . 2 . . . . . 20 VAL HG21 . 51520 1 43 . 1 . 1 20 20 VAL HG22 H 1 0.859 0.012 . 2 . . . . . 20 VAL HG22 . 51520 1 44 . 1 . 1 20 20 VAL HG23 H 1 0.859 0.012 . 2 . . . . . 20 VAL HG23 . 51520 1 45 . 1 . 1 20 20 VAL C C 13 175.738 0.014 . 1 . . . . . 20 VAL C . 51520 1 46 . 1 . 1 20 20 VAL CA C 13 61.995 0.208 . 1 . . . . . 20 VAL CA . 51520 1 47 . 1 . 1 20 20 VAL CB C 13 32.648 0.241 . 1 . . . . . 20 VAL CB . 51520 1 48 . 1 . 1 20 20 VAL CG1 C 13 22.312 0.288 . 2 . . . . . 20 VAL CG1 . 51520 1 49 . 1 . 1 20 20 VAL CG2 C 13 21.276 0.000 . 2 . . . . . 20 VAL CG2 . 51520 1 50 . 1 . 1 20 20 VAL N N 15 121.536 0.000 . 1 . . . . . 20 VAL N . 51520 1 51 . 1 . 1 21 21 VAL H H 1 9.256 0.004 . 1 . . . . . 21 VAL H . 51520 1 52 . 1 . 1 21 21 VAL HA H 1 4.432 0.010 . 1 . . . . . 21 VAL HA . 51520 1 53 . 1 . 1 21 21 VAL HB H 1 1.946 0.018 . 1 . . . . . 21 VAL HB . 51520 1 54 . 1 . 1 21 21 VAL HG11 H 1 0.754 0.010 . 2 . . . . . 21 VAL HG11 . 51520 1 55 . 1 . 1 21 21 VAL HG12 H 1 0.754 0.010 . 2 . . . . . 21 VAL HG12 . 51520 1 56 . 1 . 1 21 21 VAL HG13 H 1 0.754 0.010 . 2 . . . . . 21 VAL HG13 . 51520 1 57 . 1 . 1 21 21 VAL HG21 H 1 0.583 0.007 . 2 . . . . . 21 VAL HG21 . 51520 1 58 . 1 . 1 21 21 VAL HG22 H 1 0.583 0.007 . 2 . . . . . 21 VAL HG22 . 51520 1 59 . 1 . 1 21 21 VAL HG23 H 1 0.583 0.007 . 2 . . . . . 21 VAL HG23 . 51520 1 60 . 1 . 1 21 21 VAL C C 13 175.103 0.028 . 1 . . . . . 21 VAL C . 51520 1 61 . 1 . 1 21 21 VAL CA C 13 61.402 0.283 . 1 . . . . . 21 VAL CA . 51520 1 62 . 1 . 1 21 21 VAL CB C 13 33.466 0.241 . 1 . . . . . 21 VAL CB . 51520 1 63 . 1 . 1 21 21 VAL CG1 C 13 21.298 0.000 . 2 . . . . . 21 VAL CG1 . 51520 1 64 . 1 . 1 21 21 VAL CG2 C 13 21.366 0.068 . 2 . . . . . 21 VAL CG2 . 51520 1 65 . 1 . 1 21 21 VAL N N 15 127.852 0.000 . 1 . . . . . 21 VAL N . 51520 1 66 . 1 . 1 22 22 ARG H H 1 9.081 0.006 . 1 . . . . . 22 ARG H . 51520 1 67 . 1 . 1 22 22 ARG HA H 1 4.690 0.011 . 1 . . . . . 22 ARG HA . 51520 1 68 . 1 . 1 22 22 ARG HB2 H 1 1.726 0.007 . 2 . . . . . 22 ARG HB2 . 51520 1 69 . 1 . 1 22 22 ARG HB3 H 1 1.701 0.016 . 2 . . . . . 22 ARG HB3 . 51520 1 70 . 1 . 1 22 22 ARG HG2 H 1 1.349 0.013 . 2 . . . . . 22 ARG HG2 . 51520 1 71 . 1 . 1 22 22 ARG HG3 H 1 1.328 0.015 . 2 . . . . . 22 ARG HG3 . 51520 1 72 . 1 . 1 22 22 ARG HD2 H 1 3.317 0.005 . 2 . . . . . 22 ARG HD2 . 51520 1 73 . 1 . 1 22 22 ARG HD3 H 1 3.017 0.005 . 2 . . . . . 22 ARG HD3 . 51520 1 74 . 1 . 1 22 22 ARG C C 13 175.371 0.014 . 1 . . . . . 22 ARG C . 51520 1 75 . 1 . 1 22 22 ARG CA C 13 55.045 0.361 . 1 . . . . . 22 ARG CA . 51520 1 76 . 1 . 1 22 22 ARG CB C 13 33.775 0.269 . 1 . . . . . 22 ARG CB . 51520 1 77 . 1 . 1 22 22 ARG CG C 13 29.523 0.281 . 1 . . . . . 22 ARG CG . 51520 1 78 . 1 . 1 22 22 ARG CD C 13 42.814 0.347 . 1 . . . . . 22 ARG CD . 51520 1 79 . 1 . 1 22 22 ARG N N 15 129.697 0.000 . 1 . . . . . 22 ARG N . 51520 1 80 . 1 . 1 23 23 HIS H H 1 8.553 0.003 . 1 . . . . . 23 HIS H . 51520 1 81 . 1 . 1 23 23 HIS HA H 1 3.901 0.000 . 1 . . . . . 23 HIS HA . 51520 1 82 . 1 . 1 23 23 HIS HB2 H 1 3.156 0.000 . 2 . . . . . 23 HIS HB2 . 51520 1 83 . 1 . 1 23 23 HIS HB3 H 1 2.638 0.000 . 2 . . . . . 23 HIS HB3 . 51520 1 84 . 1 . 1 23 23 HIS HD2 H 1 6.981 0.000 . 1 . . . . . 23 HIS HD2 . 51520 1 85 . 1 . 1 23 23 HIS C C 13 172.874 0.000 . 1 . . . . . 23 HIS C . 51520 1 86 . 1 . 1 23 23 HIS CA C 13 55.400 0.000 . 1 . . . . . 23 HIS CA . 51520 1 87 . 1 . 1 23 23 HIS CB C 13 28.932 0.000 . 1 . . . . . 23 HIS CB . 51520 1 88 . 1 . 1 23 23 HIS N N 15 129.165 0.000 . 1 . . . . . 23 HIS N . 51520 1 89 . 1 . 1 25 25 GLY CA C 13 45.706 0.072 . 1 . . . . . 25 GLY CA . 51520 1 90 . 1 . 1 26 26 LYS H H 1 8.020 0.003 . 1 . . . . . 26 LYS H . 51520 1 91 . 1 . 1 26 26 LYS HA H 1 4.900 0.007 . 1 . . . . . 26 LYS HA . 51520 1 92 . 1 . 1 26 26 LYS HB2 H 1 2.049 0.014 . 2 . . . . . 26 LYS HB2 . 51520 1 93 . 1 . 1 26 26 LYS HB3 H 1 1.908 0.011 . 2 . . . . . 26 LYS HB3 . 51520 1 94 . 1 . 1 26 26 LYS HG2 H 1 1.399 0.006 . 2 . . . . . 26 LYS HG2 . 51520 1 95 . 1 . 1 26 26 LYS HG3 H 1 1.310 0.013 . 2 . . . . . 26 LYS HG3 . 51520 1 96 . 1 . 1 26 26 LYS HD2 H 1 1.661 0.012 . 2 . . . . . 26 LYS HD2 . 51520 1 97 . 1 . 1 26 26 LYS HD3 H 1 1.572 0.010 . 2 . . . . . 26 LYS HD3 . 51520 1 98 . 1 . 1 26 26 LYS HE2 H 1 2.938 0.005 . 2 . . . . . 26 LYS HE2 . 51520 1 99 . 1 . 1 26 26 LYS HE3 H 1 2.936 0.004 . 2 . . . . . 26 LYS HE3 . 51520 1 100 . 1 . 1 26 26 LYS C C 13 176.148 0.000 . 1 . . . . . 26 LYS C . 51520 1 101 . 1 . 1 26 26 LYS CA C 13 53.826 0.000 . 1 . . . . . 26 LYS CA . 51520 1 102 . 1 . 1 26 26 LYS CB C 13 34.731 0.074 . 1 . . . . . 26 LYS CB . 51520 1 103 . 1 . 1 26 26 LYS CG C 13 24.749 0.047 . 1 . . . . . 26 LYS CG . 51520 1 104 . 1 . 1 26 26 LYS CD C 13 28.213 0.291 . 1 . . . . . 26 LYS CD . 51520 1 105 . 1 . 1 26 26 LYS CE C 13 41.989 0.262 . 1 . . . . . 26 LYS CE . 51520 1 106 . 1 . 1 26 26 LYS N N 15 119.099 0.091 . 1 . . . . . 26 LYS N . 51520 1 107 . 1 . 1 27 27 THR H H 1 7.929 0.004 . 1 . . . . . 27 THR H . 51520 1 108 . 1 . 1 27 27 THR HA H 1 4.533 0.012 . 1 . . . . . 27 THR HA . 51520 1 109 . 1 . 1 27 27 THR HB H 1 4.411 0.005 . 1 . . . . . 27 THR HB . 51520 1 110 . 1 . 1 27 27 THR HG21 H 1 1.435 0.009 . 1 . . . . . 27 THR HG21 . 51520 1 111 . 1 . 1 27 27 THR HG22 H 1 1.435 0.009 . 1 . . . . . 27 THR HG22 . 51520 1 112 . 1 . 1 27 27 THR HG23 H 1 1.435 0.009 . 1 . . . . . 27 THR HG23 . 51520 1 113 . 1 . 1 27 27 THR C C 13 173.579 0.000 . 1 . . . . . 27 THR C . 51520 1 114 . 1 . 1 27 27 THR CA C 13 60.116 0.031 . 1 . . . . . 27 THR CA . 51520 1 115 . 1 . 1 27 27 THR CB C 13 68.564 0.302 . 1 . . . . . 27 THR CB . 51520 1 116 . 1 . 1 27 27 THR CG2 C 13 22.196 0.279 . 1 . . . . . 27 THR CG2 . 51520 1 117 . 1 . 1 27 27 THR N N 15 113.531 0.000 . 1 . . . . . 27 THR N . 51520 1 118 . 1 . 1 28 28 PRO HA H 1 4.680 0.016 . 1 . . . . . 28 PRO HA . 51520 1 119 . 1 . 1 28 28 PRO HB2 H 1 1.705 0.000 . 2 . . . . . 28 PRO HB2 . 51520 1 120 . 1 . 1 28 28 PRO HB3 H 1 1.686 0.013 . 2 . . . . . 28 PRO HB3 . 51520 1 121 . 1 . 1 28 28 PRO HG2 H 1 2.315 0.024 . 2 . . . . . 28 PRO HG2 . 51520 1 122 . 1 . 1 28 28 PRO HG3 H 1 1.853 0.004 . 2 . . . . . 28 PRO HG3 . 51520 1 123 . 1 . 1 28 28 PRO HD2 H 1 3.906 0.024 . 2 . . . . . 28 PRO HD2 . 51520 1 124 . 1 . 1 28 28 PRO HD3 H 1 3.540 0.011 . 2 . . . . . 28 PRO HD3 . 51520 1 125 . 1 . 1 28 28 PRO C C 13 175.160 0.000 . 1 . . . . . 28 PRO C . 51520 1 126 . 1 . 1 28 28 PRO CA C 13 62.523 0.029 . 1 . . . . . 28 PRO CA . 51520 1 127 . 1 . 1 28 28 PRO CB C 13 32.885 0.058 . 1 . . . . . 28 PRO CB . 51520 1 128 . 1 . 1 28 28 PRO CG C 13 27.806 0.017 . 1 . . . . . 28 PRO CG . 51520 1 129 . 1 . 1 28 28 PRO CD C 13 50.467 0.091 . 1 . . . . . 28 PRO CD . 51520 1 130 . 1 . 1 29 29 VAL H H 1 8.262 0.005 . 1 . . . . . 29 VAL H . 51520 1 131 . 1 . 1 29 29 VAL HA H 1 4.589 0.014 . 1 . . . . . 29 VAL HA . 51520 1 132 . 1 . 1 29 29 VAL HB H 1 2.200 0.013 . 1 . . . . . 29 VAL HB . 51520 1 133 . 1 . 1 29 29 VAL HG11 H 1 0.954 0.014 . 2 . . . . . 29 VAL HG11 . 51520 1 134 . 1 . 1 29 29 VAL HG12 H 1 0.954 0.014 . 2 . . . . . 29 VAL HG12 . 51520 1 135 . 1 . 1 29 29 VAL HG13 H 1 0.954 0.014 . 2 . . . . . 29 VAL HG13 . 51520 1 136 . 1 . 1 29 29 VAL HG21 H 1 0.999 0.005 . 2 . . . . . 29 VAL HG21 . 51520 1 137 . 1 . 1 29 29 VAL HG22 H 1 0.999 0.005 . 2 . . . . . 29 VAL HG22 . 51520 1 138 . 1 . 1 29 29 VAL HG23 H 1 0.999 0.005 . 2 . . . . . 29 VAL HG23 . 51520 1 139 . 1 . 1 29 29 VAL C C 13 174.017 0.014 . 1 . . . . . 29 VAL C . 51520 1 140 . 1 . 1 29 29 VAL CA C 13 59.105 0.103 . 1 . . . . . 29 VAL CA . 51520 1 141 . 1 . 1 29 29 VAL CB C 13 35.900 0.319 . 1 . . . . . 29 VAL CB . 51520 1 142 . 1 . 1 29 29 VAL CG1 C 13 18.899 0.289 . 2 . . . . . 29 VAL CG1 . 51520 1 143 . 1 . 1 29 29 VAL CG2 C 13 21.500 0.000 . 2 . . . . . 29 VAL CG2 . 51520 1 144 . 1 . 1 29 29 VAL N N 15 113.215 0.000 . 1 . . . . . 29 VAL N . 51520 1 145 . 1 . 1 30 30 ILE H H 1 8.413 0.004 . 1 . . . . . 30 ILE H . 51520 1 146 . 1 . 1 30 30 ILE HA H 1 5.363 0.012 . 1 . . . . . 30 ILE HA . 51520 1 147 . 1 . 1 30 30 ILE HB H 1 1.838 0.008 . 1 . . . . . 30 ILE HB . 51520 1 148 . 1 . 1 30 30 ILE HG12 H 1 1.331 0.000 . 2 . . . . . 30 ILE HG12 . 51520 1 149 . 1 . 1 30 30 ILE HG13 H 1 1.365 0.017 . 2 . . . . . 30 ILE HG13 . 51520 1 150 . 1 . 1 30 30 ILE HG21 H 1 0.879 0.012 . 1 . . . . . 30 ILE HG21 . 51520 1 151 . 1 . 1 30 30 ILE HG22 H 1 0.879 0.012 . 1 . . . . . 30 ILE HG22 . 51520 1 152 . 1 . 1 30 30 ILE HG23 H 1 0.879 0.012 . 1 . . . . . 30 ILE HG23 . 51520 1 153 . 1 . 1 30 30 ILE HD11 H 1 0.629 0.003 . 1 . . . . . 30 ILE HD11 . 51520 1 154 . 1 . 1 30 30 ILE HD12 H 1 0.629 0.003 . 1 . . . . . 30 ILE HD12 . 51520 1 155 . 1 . 1 30 30 ILE HD13 H 1 0.629 0.003 . 1 . . . . . 30 ILE HD13 . 51520 1 156 . 1 . 1 30 30 ILE C C 13 177.488 0.042 . 1 . . . . . 30 ILE C . 51520 1 157 . 1 . 1 30 30 ILE CA C 13 58.250 0.215 . 1 . . . . . 30 ILE CA . 51520 1 158 . 1 . 1 30 30 ILE CB C 13 37.889 0.282 . 1 . . . . . 30 ILE CB . 51520 1 159 . 1 . 1 30 30 ILE CG1 C 13 27.494 0.055 . 1 . . . . . 30 ILE CG1 . 51520 1 160 . 1 . 1 30 30 ILE CG2 C 13 18.214 0.056 . 1 . . . . . 30 ILE CG2 . 51520 1 161 . 1 . 1 30 30 ILE CD1 C 13 12.372 0.230 . 1 . . . . . 30 ILE CD1 . 51520 1 162 . 1 . 1 30 30 ILE N N 15 122.213 0.000 . 1 . . . . . 30 ILE N . 51520 1 163 . 1 . 1 31 31 LYS H H 1 9.047 0.007 . 1 . . . . . 31 LYS H . 51520 1 164 . 1 . 1 31 31 LYS HA H 1 4.906 0.007 . 1 . . . . . 31 LYS HA . 51520 1 165 . 1 . 1 31 31 LYS HB2 H 1 1.963 0.011 . 2 . . . . . 31 LYS HB2 . 51520 1 166 . 1 . 1 31 31 LYS HB3 H 1 1.576 0.005 . 2 . . . . . 31 LYS HB3 . 51520 1 167 . 1 . 1 31 31 LYS HG2 H 1 1.575 0.004 . 2 . . . . . 31 LYS HG2 . 51520 1 168 . 1 . 1 31 31 LYS HG3 H 1 1.406 0.011 . 2 . . . . . 31 LYS HG3 . 51520 1 169 . 1 . 1 31 31 LYS HD2 H 1 1.752 0.008 . 2 . . . . . 31 LYS HD2 . 51520 1 170 . 1 . 1 31 31 LYS HD3 H 1 1.970 0.009 . 2 . . . . . 31 LYS HD3 . 51520 1 171 . 1 . 1 31 31 LYS HE2 H 1 3.113 0.005 . 2 . . . . . 31 LYS HE2 . 51520 1 172 . 1 . 1 31 31 LYS HE3 H 1 2.905 0.004 . 2 . . . . . 31 LYS HE3 . 51520 1 173 . 1 . 1 31 31 LYS C C 13 173.678 0.042 . 1 . . . . . 31 LYS C . 51520 1 174 . 1 . 1 31 31 LYS CA C 13 54.526 0.088 . 1 . . . . . 31 LYS CA . 51520 1 175 . 1 . 1 31 31 LYS CB C 13 37.494 0.099 . 1 . . . . . 31 LYS CB . 51520 1 176 . 1 . 1 31 31 LYS CG C 13 25.877 0.044 . 1 . . . . . 31 LYS CG . 51520 1 177 . 1 . 1 31 31 LYS CD C 13 28.842 0.345 . 1 . . . . . 31 LYS CD . 51520 1 178 . 1 . 1 31 31 LYS CE C 13 42.084 0.031 . 1 . . . . . 31 LYS CE . 51520 1 179 . 1 . 1 31 31 LYS N N 15 125.927 0.000 . 1 . . . . . 31 LYS N . 51520 1 180 . 1 . 1 32 32 HIS H H 1 8.425 0.007 . 1 . . . . . 32 HIS H . 51520 1 181 . 1 . 1 32 32 HIS HA H 1 4.693 0.004 . 1 . . . . . 32 HIS HA . 51520 1 182 . 1 . 1 32 32 HIS HB2 H 1 2.830 0.010 . 2 . . . . . 32 HIS HB2 . 51520 1 183 . 1 . 1 32 32 HIS HB3 H 1 3.026 0.017 . 2 . . . . . 32 HIS HB3 . 51520 1 184 . 1 . 1 32 32 HIS HD2 H 1 7.062 0.000 . 1 . . . . . 32 HIS HD2 . 51520 1 185 . 1 . 1 32 32 HIS C C 13 174.341 0.000 . 1 . . . . . 32 HIS C . 51520 1 186 . 1 . 1 32 32 HIS CA C 13 55.480 0.232 . 1 . . . . . 32 HIS CA . 51520 1 187 . 1 . 1 32 32 HIS CB C 13 33.744 0.000 . 1 . . . . . 32 HIS CB . 51520 1 188 . 1 . 1 32 32 HIS N N 15 119.825 0.002 . 1 . . . . . 32 HIS N . 51520 1 189 . 1 . 1 34 34 THR HA H 1 4.450 0.022 . 1 . . . . . 34 THR HA . 51520 1 190 . 1 . 1 34 34 THR HB H 1 4.320 0.003 . 1 . . . . . 34 THR HB . 51520 1 191 . 1 . 1 34 34 THR HG21 H 1 1.195 0.005 . 1 . . . . . 34 THR HG21 . 51520 1 192 . 1 . 1 34 34 THR HG22 H 1 1.195 0.005 . 1 . . . . . 34 THR HG22 . 51520 1 193 . 1 . 1 34 34 THR HG23 H 1 1.195 0.005 . 1 . . . . . 34 THR HG23 . 51520 1 194 . 1 . 1 34 34 THR C C 13 174.313 0.000 . 1 . . . . . 34 THR C . 51520 1 195 . 1 . 1 34 34 THR CA C 13 61.569 0.000 . 1 . . . . . 34 THR CA . 51520 1 196 . 1 . 1 34 34 THR CB C 13 68.939 0.350 . 1 . . . . . 34 THR CB . 51520 1 197 . 1 . 1 34 34 THR CG2 C 13 21.529 0.064 . 1 . . . . . 34 THR CG2 . 51520 1 198 . 1 . 1 35 35 GLY H H 1 7.958 0.005 . 1 . . . . . 35 GLY H . 51520 1 199 . 1 . 1 35 35 GLY C C 13 172.676 0.000 . 1 . . . . . 35 GLY C . 51520 1 200 . 1 . 1 35 35 GLY CA C 13 45.088 0.000 . 1 . . . . . 35 GLY CA . 51520 1 201 . 1 . 1 35 35 GLY N N 15 112.788 0.000 . 1 . . . . . 35 GLY N . 51520 1 202 . 1 . 1 36 36 ASP C C 13 176.917 0.000 . 1 . . . . . 36 ASP C . 51520 1 203 . 1 . 1 36 36 ASP CA C 13 54.554 0.000 . 1 . . . . . 36 ASP CA . 51520 1 204 . 1 . 1 36 36 ASP CB C 13 42.256 0.000 . 1 . . . . . 36 ASP CB . 51520 1 205 . 1 . 1 37 37 LEU H H 1 8.638 0.005 . 1 . . . . . 37 LEU H . 51520 1 206 . 1 . 1 37 37 LEU HA H 1 4.455 0.013 . 1 . . . . . 37 LEU HA . 51520 1 207 . 1 . 1 37 37 LEU HB2 H 1 1.851 0.023 . 2 . . . . . 37 LEU HB2 . 51520 1 208 . 1 . 1 37 37 LEU HB3 H 1 1.820 0.009 . 2 . . . . . 37 LEU HB3 . 51520 1 209 . 1 . 1 37 37 LEU HG H 1 1.393 0.014 . 1 . . . . . 37 LEU HG . 51520 1 210 . 1 . 1 37 37 LEU HD11 H 1 0.559 0.009 . 2 . . . . . 37 LEU HD11 . 51520 1 211 . 1 . 1 37 37 LEU HD12 H 1 0.559 0.009 . 2 . . . . . 37 LEU HD12 . 51520 1 212 . 1 . 1 37 37 LEU HD13 H 1 0.559 0.009 . 2 . . . . . 37 LEU HD13 . 51520 1 213 . 1 . 1 37 37 LEU HD21 H 1 0.859 0.012 . 2 . . . . . 37 LEU HD21 . 51520 1 214 . 1 . 1 37 37 LEU HD22 H 1 0.859 0.012 . 2 . . . . . 37 LEU HD22 . 51520 1 215 . 1 . 1 37 37 LEU HD23 H 1 0.859 0.012 . 2 . . . . . 37 LEU HD23 . 51520 1 216 . 1 . 1 37 37 LEU C C 13 177.905 0.000 . 1 . . . . . 37 LEU C . 51520 1 217 . 1 . 1 37 37 LEU CA C 13 58.461 0.043 . 1 . . . . . 37 LEU CA . 51520 1 218 . 1 . 1 37 37 LEU CB C 13 41.566 0.320 . 1 . . . . . 37 LEU CB . 51520 1 219 . 1 . 1 37 37 LEU CG C 13 27.159 0.067 . 1 . . . . . 37 LEU CG . 51520 1 220 . 1 . 1 37 37 LEU CD1 C 13 24.334 0.237 . 2 . . . . . 37 LEU CD1 . 51520 1 221 . 1 . 1 37 37 LEU CD2 C 13 23.792 0.025 . 2 . . . . . 37 LEU CD2 . 51520 1 222 . 1 . 1 37 37 LEU N N 15 129.606 0.000 . 1 . . . . . 37 LEU N . 51520 1 223 . 1 . 1 38 38 GLU H H 1 8.470 0.006 . 1 . . . . . 38 GLU H . 51520 1 224 . 1 . 1 38 38 GLU HA H 1 3.896 0.025 . 1 . . . . . 38 GLU HA . 51520 1 225 . 1 . 1 38 38 GLU HB2 H 1 2.291 0.013 . 2 . . . . . 38 GLU HB2 . 51520 1 226 . 1 . 1 38 38 GLU HB3 H 1 2.244 0.008 . 2 . . . . . 38 GLU HB3 . 51520 1 227 . 1 . 1 38 38 GLU HG2 H 1 2.319 0.000 . 2 . . . . . 38 GLU HG2 . 51520 1 228 . 1 . 1 38 38 GLU HG3 H 1 2.228 0.000 . 2 . . . . . 38 GLU HG3 . 51520 1 229 . 1 . 1 38 38 GLU C C 13 177.905 0.000 . 1 . . . . . 38 GLU C . 51520 1 230 . 1 . 1 38 38 GLU CA C 13 60.989 0.064 . 1 . . . . . 38 GLU CA . 51520 1 231 . 1 . 1 38 38 GLU CB C 13 29.087 0.064 . 1 . . . . . 38 GLU CB . 51520 1 232 . 1 . 1 38 38 GLU CG C 13 36.850 0.063 . 1 . . . . . 38 GLU CG . 51520 1 233 . 1 . 1 38 38 GLU N N 15 118.872 0.103 . 1 . . . . . 38 GLU N . 51520 1 234 . 1 . 1 39 39 GLU H H 1 8.045 0.011 . 1 . . . . . 39 GLU H . 51520 1 235 . 1 . 1 39 39 GLU HA H 1 3.971 0.016 . 1 . . . . . 39 GLU HA . 51520 1 236 . 1 . 1 39 39 GLU HB2 H 1 2.098 0.010 . 2 . . . . . 39 GLU HB2 . 51520 1 237 . 1 . 1 39 39 GLU HB3 H 1 2.062 0.026 . 2 . . . . . 39 GLU HB3 . 51520 1 238 . 1 . 1 39 39 GLU HG2 H 1 2.258 0.023 . 2 . . . . . 39 GLU HG2 . 51520 1 239 . 1 . 1 39 39 GLU HG3 H 1 2.386 0.000 . 2 . . . . . 39 GLU HG3 . 51520 1 240 . 1 . 1 39 39 GLU C C 13 178.487 0.053 . 1 . . . . . 39 GLU C . 51520 1 241 . 1 . 1 39 39 GLU CA C 13 59.257 0.079 . 1 . . . . . 39 GLU CA . 51520 1 242 . 1 . 1 39 39 GLU CB C 13 29.742 0.284 . 1 . . . . . 39 GLU CB . 51520 1 243 . 1 . 1 39 39 GLU CG C 13 36.357 0.063 . 1 . . . . . 39 GLU CG . 51520 1 244 . 1 . 1 39 39 GLU N N 15 117.891 0.000 . 1 . . . . . 39 GLU N . 51520 1 245 . 1 . 1 40 40 PHE H H 1 7.994 0.004 . 1 . . . . . 40 PHE H . 51520 1 246 . 1 . 1 40 40 PHE HA H 1 4.277 0.017 . 1 . . . . . 40 PHE HA . 51520 1 247 . 1 . 1 40 40 PHE HB2 H 1 3.443 0.014 . 2 . . . . . 40 PHE HB2 . 51520 1 248 . 1 . 1 40 40 PHE HB3 H 1 3.244 0.012 . 2 . . . . . 40 PHE HB3 . 51520 1 249 . 1 . 1 40 40 PHE HD1 H 1 7.179 0.010 . 1 . . . . . 40 PHE HD1 . 51520 1 250 . 1 . 1 40 40 PHE HD2 H 1 7.179 0.010 . 1 . . . . . 40 PHE HD2 . 51520 1 251 . 1 . 1 40 40 PHE HE1 H 1 7.179 0.013 . 1 . . . . . 40 PHE HE1 . 51520 1 252 . 1 . 1 40 40 PHE HE2 H 1 7.179 0.013 . 1 . . . . . 40 PHE HE2 . 51520 1 253 . 1 . 1 40 40 PHE C C 13 178.116 0.000 . 1 . . . . . 40 PHE C . 51520 1 254 . 1 . 1 40 40 PHE CA C 13 60.963 0.085 . 1 . . . . . 40 PHE CA . 51520 1 255 . 1 . 1 40 40 PHE CB C 13 40.793 0.037 . 1 . . . . . 40 PHE CB . 51520 1 256 . 1 . 1 40 40 PHE CD1 C 13 131.796 0.000 . 1 . . . . . 40 PHE CD1 . 51520 1 257 . 1 . 1 40 40 PHE CD2 C 13 131.796 0.000 . 1 . . . . . 40 PHE CD2 . 51520 1 258 . 1 . 1 40 40 PHE CE1 C 13 131.720 0.000 . 1 . . . . . 40 PHE CE1 . 51520 1 259 . 1 . 1 40 40 PHE CE2 C 13 131.720 0.000 . 1 . . . . . 40 PHE CE2 . 51520 1 260 . 1 . 1 40 40 PHE N N 15 120.536 0.107 . 1 . . . . . 40 PHE N . 51520 1 261 . 1 . 1 41 41 LEU H H 1 8.737 0.007 . 1 . . . . . 41 LEU H . 51520 1 262 . 1 . 1 41 41 LEU HA H 1 3.796 0.014 . 1 . . . . . 41 LEU HA . 51520 1 263 . 1 . 1 41 41 LEU HB2 H 1 1.220 0.011 . 2 . . . . . 41 LEU HB2 . 51520 1 264 . 1 . 1 41 41 LEU HB3 H 1 1.755 0.007 . 2 . . . . . 41 LEU HB3 . 51520 1 265 . 1 . 1 41 41 LEU HG H 1 2.219 0.015 . 1 . . . . . 41 LEU HG . 51520 1 266 . 1 . 1 41 41 LEU HD11 H 1 0.819 0.005 . 2 . . . . . 41 LEU HD11 . 51520 1 267 . 1 . 1 41 41 LEU HD12 H 1 0.819 0.005 . 2 . . . . . 41 LEU HD12 . 51520 1 268 . 1 . 1 41 41 LEU HD13 H 1 0.819 0.005 . 2 . . . . . 41 LEU HD13 . 51520 1 269 . 1 . 1 41 41 LEU HD21 H 1 0.813 0.002 . 2 . . . . . 41 LEU HD21 . 51520 1 270 . 1 . 1 41 41 LEU HD22 H 1 0.813 0.002 . 2 . . . . . 41 LEU HD22 . 51520 1 271 . 1 . 1 41 41 LEU HD23 H 1 0.813 0.002 . 2 . . . . . 41 LEU HD23 . 51520 1 272 . 1 . 1 41 41 LEU C C 13 178.628 0.018 . 1 . . . . . 41 LEU C . 51520 1 273 . 1 . 1 41 41 LEU CA C 13 57.605 0.242 . 1 . . . . . 41 LEU CA . 51520 1 274 . 1 . 1 41 41 LEU CB C 13 42.541 0.355 . 1 . . . . . 41 LEU CB . 51520 1 275 . 1 . 1 41 41 LEU CG C 13 26.128 0.108 . 1 . . . . . 41 LEU CG . 51520 1 276 . 1 . 1 41 41 LEU CD1 C 13 27.109 0.281 . 2 . . . . . 41 LEU CD1 . 51520 1 277 . 1 . 1 41 41 LEU CD2 C 13 23.879 0.250 . 2 . . . . . 41 LEU CD2 . 51520 1 278 . 1 . 1 41 41 LEU N N 15 116.998 0.000 . 1 . . . . . 41 LEU N . 51520 1 279 . 1 . 1 42 42 ARG H H 1 8.348 0.003 . 1 . . . . . 42 ARG H . 51520 1 280 . 1 . 1 42 42 ARG HA H 1 3.792 0.014 . 1 . . . . . 42 ARG HA . 51520 1 281 . 1 . 1 42 42 ARG HB2 H 1 1.947 0.020 . 2 . . . . . 42 ARG HB2 . 51520 1 282 . 1 . 1 42 42 ARG HB3 H 1 1.800 0.024 . 2 . . . . . 42 ARG HB3 . 51520 1 283 . 1 . 1 42 42 ARG HG2 H 1 1.802 0.000 . 2 . . . . . 42 ARG HG2 . 51520 1 284 . 1 . 1 42 42 ARG HG3 H 1 1.604 0.013 . 2 . . . . . 42 ARG HG3 . 51520 1 285 . 1 . 1 42 42 ARG HD2 H 1 3.229 0.000 . 2 . . . . . 42 ARG HD2 . 51520 1 286 . 1 . 1 42 42 ARG HD3 H 1 3.170 0.004 . 2 . . . . . 42 ARG HD3 . 51520 1 287 . 1 . 1 42 42 ARG C C 13 179.280 0.000 . 1 . . . . . 42 ARG C . 51520 1 288 . 1 . 1 42 42 ARG CA C 13 60.160 0.352 . 1 . . . . . 42 ARG CA . 51520 1 289 . 1 . 1 42 42 ARG CB C 13 29.695 0.037 . 1 . . . . . 42 ARG CB . 51520 1 290 . 1 . 1 42 42 ARG CG C 13 29.384 0.009 . 1 . . . . . 42 ARG CG . 51520 1 291 . 1 . 1 42 42 ARG CD C 13 43.349 0.018 . 1 . . . . . 42 ARG CD . 51520 1 292 . 1 . 1 42 42 ARG N N 15 116.443 0.000 . 1 . . . . . 42 ARG N . 51520 1 293 . 1 . 1 43 43 GLN H H 1 7.921 0.005 . 1 . . . . . 43 GLN H . 51520 1 294 . 1 . 1 43 43 GLN HA H 1 4.011 0.017 . 1 . . . . . 43 GLN HA . 51520 1 295 . 1 . 1 43 43 GLN HB2 H 1 2.183 0.011 . 2 . . . . . 43 GLN HB2 . 51520 1 296 . 1 . 1 43 43 GLN HB3 H 1 2.060 0.013 . 2 . . . . . 43 GLN HB3 . 51520 1 297 . 1 . 1 43 43 GLN HG2 H 1 2.583 0.016 . 2 . . . . . 43 GLN HG2 . 51520 1 298 . 1 . 1 43 43 GLN HG3 H 1 2.322 0.016 . 2 . . . . . 43 GLN HG3 . 51520 1 299 . 1 . 1 43 43 GLN HE21 H 1 7.432 0.004 . 1 . . . . . 43 GLN HE21 . 51520 1 300 . 1 . 1 43 43 GLN HE22 H 1 6.690 0.002 . 1 . . . . . 43 GLN HE22 . 51520 1 301 . 1 . 1 43 43 GLN C C 13 178.663 0.018 . 1 . . . . . 43 GLN C . 51520 1 302 . 1 . 1 43 43 GLN CA C 13 58.832 0.311 . 1 . . . . . 43 GLN CA . 51520 1 303 . 1 . 1 43 43 GLN CB C 13 27.878 0.331 . 1 . . . . . 43 GLN CB . 51520 1 304 . 1 . 1 43 43 GLN CG C 13 34.141 0.050 . 1 . . . . . 43 GLN CG . 51520 1 305 . 1 . 1 43 43 GLN N N 15 117.954 0.000 . 1 . . . . . 43 GLN N . 51520 1 306 . 1 . 1 43 43 GLN NE2 N 15 111.051 0.037 . 1 . . . . . 43 GLN NE2 . 51520 1 307 . 1 . 1 44 44 LEU H H 1 7.568 0.004 . 1 . . . . . 44 LEU H . 51520 1 308 . 1 . 1 44 44 LEU HA H 1 3.934 0.007 . 1 . . . . . 44 LEU HA . 51520 1 309 . 1 . 1 44 44 LEU HB2 H 1 1.209 0.008 . 2 . . . . . 44 LEU HB2 . 51520 1 310 . 1 . 1 44 44 LEU HB3 H 1 1.748 0.014 . 2 . . . . . 44 LEU HB3 . 51520 1 311 . 1 . 1 44 44 LEU HG H 1 1.434 0.015 . 1 . . . . . 44 LEU HG . 51520 1 312 . 1 . 1 44 44 LEU HD11 H 1 0.540 0.010 . 2 . . . . . 44 LEU HD11 . 51520 1 313 . 1 . 1 44 44 LEU HD12 H 1 0.540 0.010 . 2 . . . . . 44 LEU HD12 . 51520 1 314 . 1 . 1 44 44 LEU HD13 H 1 0.540 0.010 . 2 . . . . . 44 LEU HD13 . 51520 1 315 . 1 . 1 44 44 LEU HD21 H 1 0.696 0.009 . 2 . . . . . 44 LEU HD21 . 51520 1 316 . 1 . 1 44 44 LEU HD22 H 1 0.696 0.009 . 2 . . . . . 44 LEU HD22 . 51520 1 317 . 1 . 1 44 44 LEU HD23 H 1 0.696 0.009 . 2 . . . . . 44 LEU HD23 . 51520 1 318 . 1 . 1 44 44 LEU C C 13 179.351 0.000 . 1 . . . . . 44 LEU C . 51520 1 319 . 1 . 1 44 44 LEU CA C 13 57.867 0.313 . 1 . . . . . 44 LEU CA . 51520 1 320 . 1 . 1 44 44 LEU CB C 13 42.060 0.323 . 1 . . . . . 44 LEU CB . 51520 1 321 . 1 . 1 44 44 LEU CG C 13 26.638 0.078 . 1 . . . . . 44 LEU CG . 51520 1 322 . 1 . 1 44 44 LEU CD1 C 13 25.663 0.044 . 2 . . . . . 44 LEU CD1 . 51520 1 323 . 1 . 1 44 44 LEU CD2 C 13 22.763 0.253 . 2 . . . . . 44 LEU CD2 . 51520 1 324 . 1 . 1 44 44 LEU N N 15 120.293 0.000 . 1 . . . . . 44 LEU N . 51520 1 325 . 1 . 1 45 45 ILE H H 1 7.937 0.005 . 1 . . . . . 45 ILE H . 51520 1 326 . 1 . 1 45 45 ILE HA H 1 3.710 0.012 . 1 . . . . . 45 ILE HA . 51520 1 327 . 1 . 1 45 45 ILE HB H 1 1.594 0.018 . 1 . . . . . 45 ILE HB . 51520 1 328 . 1 . 1 45 45 ILE HG12 H 1 1.528 0.006 . 2 . . . . . 45 ILE HG12 . 51520 1 329 . 1 . 1 45 45 ILE HG13 H 1 0.921 0.004 . 2 . . . . . 45 ILE HG13 . 51520 1 330 . 1 . 1 45 45 ILE HG21 H 1 0.883 0.006 . 1 . . . . . 45 ILE HG21 . 51520 1 331 . 1 . 1 45 45 ILE HG22 H 1 0.883 0.006 . 1 . . . . . 45 ILE HG22 . 51520 1 332 . 1 . 1 45 45 ILE HG23 H 1 0.883 0.006 . 1 . . . . . 45 ILE HG23 . 51520 1 333 . 1 . 1 45 45 ILE HD11 H 1 0.681 0.005 . 1 . . . . . 45 ILE HD11 . 51520 1 334 . 1 . 1 45 45 ILE HD12 H 1 0.681 0.005 . 1 . . . . . 45 ILE HD12 . 51520 1 335 . 1 . 1 45 45 ILE HD13 H 1 0.681 0.005 . 1 . . . . . 45 ILE HD13 . 51520 1 336 . 1 . 1 45 45 ILE C C 13 177.675 0.018 . 1 . . . . . 45 ILE C . 51520 1 337 . 1 . 1 45 45 ILE CA C 13 63.640 0.299 . 1 . . . . . 45 ILE CA . 51520 1 338 . 1 . 1 45 45 ILE CB C 13 38.542 0.289 . 1 . . . . . 45 ILE CB . 51520 1 339 . 1 . 1 45 45 ILE CG1 C 13 29.824 0.067 . 1 . . . . . 45 ILE CG1 . 51520 1 340 . 1 . 1 45 45 ILE CG2 C 13 17.343 0.045 . 1 . . . . . 45 ILE CG2 . 51520 1 341 . 1 . 1 45 45 ILE CD1 C 13 13.567 0.239 . 1 . . . . . 45 ILE CD1 . 51520 1 342 . 1 . 1 45 45 ILE N N 15 119.652 0.000 . 1 . . . . . 45 ILE N . 51520 1 343 . 1 . 1 46 46 GLU H H 1 7.902 0.002 . 1 . . . . . 46 GLU H . 51520 1 344 . 1 . 1 46 46 GLU HA H 1 3.945 0.004 . 1 . . . . . 46 GLU HA . 51520 1 345 . 1 . 1 46 46 GLU HB2 H 1 2.064 0.011 . 2 . . . . . 46 GLU HB2 . 51520 1 346 . 1 . 1 46 46 GLU HB3 H 1 2.155 0.000 . 2 . . . . . 46 GLU HB3 . 51520 1 347 . 1 . 1 46 46 GLU HG2 H 1 2.380 0.000 . 2 . . . . . 46 GLU HG2 . 51520 1 348 . 1 . 1 46 46 GLU HG3 H 1 2.333 0.000 . 2 . . . . . 46 GLU HG3 . 51520 1 349 . 1 . 1 46 46 GLU C C 13 178.734 0.018 . 1 . . . . . 46 GLU C . 51520 1 350 . 1 . 1 46 46 GLU CA C 13 58.753 0.348 . 1 . . . . . 46 GLU CA . 51520 1 351 . 1 . 1 46 46 GLU CB C 13 29.433 0.000 . 1 . . . . . 46 GLU CB . 51520 1 352 . 1 . 1 46 46 GLU CG C 13 36.722 0.084 . 1 . . . . . 46 GLU CG . 51520 1 353 . 1 . 1 46 46 GLU N N 15 118.821 0.114 . 1 . . . . . 46 GLU N . 51520 1 354 . 1 . 1 47 47 GLN H H 1 7.359 0.006 . 1 . . . . . 47 GLN H . 51520 1 355 . 1 . 1 47 47 GLN HA H 1 4.048 0.012 . 1 . . . . . 47 GLN HA . 51520 1 356 . 1 . 1 47 47 GLN HB2 H 1 2.156 0.011 . 2 . . . . . 47 GLN HB2 . 51520 1 357 . 1 . 1 47 47 GLN HB3 H 1 2.143 0.014 . 2 . . . . . 47 GLN HB3 . 51520 1 358 . 1 . 1 47 47 GLN HG2 H 1 2.578 0.005 . 2 . . . . . 47 GLN HG2 . 51520 1 359 . 1 . 1 47 47 GLN HG3 H 1 2.396 0.012 . 2 . . . . . 47 GLN HG3 . 51520 1 360 . 1 . 1 47 47 GLN HE21 H 1 7.445 0.002 . 1 . . . . . 47 GLN HE21 . 51520 1 361 . 1 . 1 47 47 GLN HE22 H 1 6.684 0.002 . 1 . . . . . 47 GLN HE22 . 51520 1 362 . 1 . 1 47 47 GLN C C 13 176.768 0.028 . 1 . . . . . 47 GLN C . 51520 1 363 . 1 . 1 47 47 GLN CA C 13 57.580 0.334 . 1 . . . . . 47 GLN CA . 51520 1 364 . 1 . 1 47 47 GLN CB C 13 28.847 0.220 . 1 . . . . . 47 GLN CB . 51520 1 365 . 1 . 1 47 47 GLN CG C 13 34.145 0.075 . 1 . . . . . 47 GLN CG . 51520 1 366 . 1 . 1 47 47 GLN N N 15 115.997 0.000 . 1 . . . . . 47 GLN N . 51520 1 367 . 1 . 1 47 47 GLN NE2 N 15 111.114 0.147 . 1 . . . . . 47 GLN NE2 . 51520 1 368 . 1 . 1 48 48 ASP H H 1 7.542 0.004 . 1 . . . . . 48 ASP H . 51520 1 369 . 1 . 1 48 48 ASP HA H 1 4.931 0.010 . 1 . . . . . 48 ASP HA . 51520 1 370 . 1 . 1 48 48 ASP HB2 H 1 2.950 0.011 . 2 . . . . . 48 ASP HB2 . 51520 1 371 . 1 . 1 48 48 ASP HB3 H 1 2.638 0.011 . 2 . . . . . 48 ASP HB3 . 51520 1 372 . 1 . 1 48 48 ASP C C 13 172.902 0.000 . 1 . . . . . 48 ASP C . 51520 1 373 . 1 . 1 48 48 ASP CA C 13 51.058 0.349 . 1 . . . . . 48 ASP CA . 51520 1 374 . 1 . 1 48 48 ASP CB C 13 42.130 0.070 . 1 . . . . . 48 ASP CB . 51520 1 375 . 1 . 1 48 48 ASP N N 15 115.513 0.000 . 1 . . . . . 48 ASP N . 51520 1 376 . 1 . 1 49 49 PRO HA H 1 4.688 0.014 . 1 . . . . . 49 PRO HA . 51520 1 377 . 1 . 1 49 49 PRO HB2 H 1 1.937 0.009 . 2 . . . . . 49 PRO HB2 . 51520 1 378 . 1 . 1 49 49 PRO HB3 H 1 2.448 0.008 . 2 . . . . . 49 PRO HB3 . 51520 1 379 . 1 . 1 49 49 PRO HG2 H 1 2.112 0.004 . 2 . . . . . 49 PRO HG2 . 51520 1 380 . 1 . 1 49 49 PRO HG3 H 1 1.986 0.006 . 2 . . . . . 49 PRO HG3 . 51520 1 381 . 1 . 1 49 49 PRO HD2 H 1 3.869 0.006 . 2 . . . . . 49 PRO HD2 . 51520 1 382 . 1 . 1 49 49 PRO HD3 H 1 3.563 0.014 . 2 . . . . . 49 PRO HD3 . 51520 1 383 . 1 . 1 49 49 PRO C C 13 177.799 0.000 . 1 . . . . . 49 PRO C . 51520 1 384 . 1 . 1 49 49 PRO CA C 13 63.749 0.351 . 1 . . . . . 49 PRO CA . 51520 1 385 . 1 . 1 49 49 PRO CB C 13 32.365 0.071 . 1 . . . . . 49 PRO CB . 51520 1 386 . 1 . 1 49 49 PRO CG C 13 26.818 0.154 . 1 . . . . . 49 PRO CG . 51520 1 387 . 1 . 1 49 49 PRO CD C 13 50.219 0.030 . 1 . . . . . 49 PRO CD . 51520 1 388 . 1 . 1 50 50 LEU H H 1 7.943 0.003 . 1 . . . . . 50 LEU H . 51520 1 389 . 1 . 1 50 50 LEU HA H 1 4.451 0.013 . 1 . . . . . 50 LEU HA . 51520 1 390 . 1 . 1 50 50 LEU HB2 H 1 1.816 0.012 . 2 . . . . . 50 LEU HB2 . 51520 1 391 . 1 . 1 50 50 LEU HB3 H 1 1.627 0.023 . 2 . . . . . 50 LEU HB3 . 51520 1 392 . 1 . 1 50 50 LEU HG H 1 1.615 0.021 . 1 . . . . . 50 LEU HG . 51520 1 393 . 1 . 1 50 50 LEU HD11 H 1 0.959 0.011 . 2 . . . . . 50 LEU HD11 . 51520 1 394 . 1 . 1 50 50 LEU HD12 H 1 0.959 0.011 . 2 . . . . . 50 LEU HD12 . 51520 1 395 . 1 . 1 50 50 LEU HD13 H 1 0.959 0.011 . 2 . . . . . 50 LEU HD13 . 51520 1 396 . 1 . 1 50 50 LEU HD21 H 1 0.844 0.014 . 2 . . . . . 50 LEU HD21 . 51520 1 397 . 1 . 1 50 50 LEU HD22 H 1 0.844 0.014 . 2 . . . . . 50 LEU HD22 . 51520 1 398 . 1 . 1 50 50 LEU HD23 H 1 0.844 0.014 . 2 . . . . . 50 LEU HD23 . 51520 1 399 . 1 . 1 50 50 LEU C C 13 176.811 0.000 . 1 . . . . . 50 LEU C . 51520 1 400 . 1 . 1 50 50 LEU CA C 13 53.769 0.355 . 1 . . . . . 50 LEU CA . 51520 1 401 . 1 . 1 50 50 LEU CB C 13 41.612 0.267 . 1 . . . . . 50 LEU CB . 51520 1 402 . 1 . 1 50 50 LEU CG C 13 27.242 0.084 . 1 . . . . . 50 LEU CG . 51520 1 403 . 1 . 1 50 50 LEU CD2 C 13 22.464 0.069 . 1 . . . . . 50 LEU CD2 . 51520 1 404 . 1 . 1 50 50 LEU N N 15 117.170 0.082 . 1 . . . . . 50 LEU N . 51520 1 405 . 1 . 1 51 51 VAL H H 1 7.729 0.004 . 1 . . . . . 51 VAL H . 51520 1 406 . 1 . 1 51 51 VAL HA H 1 3.934 0.016 . 1 . . . . . 51 VAL HA . 51520 1 407 . 1 . 1 51 51 VAL HB H 1 1.969 0.000 . 1 . . . . . 51 VAL HB . 51520 1 408 . 1 . 1 51 51 VAL HG11 H 1 0.771 0.013 . 2 . . . . . 51 VAL HG11 . 51520 1 409 . 1 . 1 51 51 VAL HG12 H 1 0.771 0.013 . 2 . . . . . 51 VAL HG12 . 51520 1 410 . 1 . 1 51 51 VAL HG13 H 1 0.771 0.013 . 2 . . . . . 51 VAL HG13 . 51520 1 411 . 1 . 1 51 51 VAL HG21 H 1 0.309 0.017 . 2 . . . . . 51 VAL HG21 . 51520 1 412 . 1 . 1 51 51 VAL HG22 H 1 0.309 0.017 . 2 . . . . . 51 VAL HG22 . 51520 1 413 . 1 . 1 51 51 VAL HG23 H 1 0.309 0.017 . 2 . . . . . 51 VAL HG23 . 51520 1 414 . 1 . 1 51 51 VAL C C 13 173.353 0.000 . 1 . . . . . 51 VAL C . 51520 1 415 . 1 . 1 51 51 VAL CA C 13 62.019 0.271 . 1 . . . . . 51 VAL CA . 51520 1 416 . 1 . 1 51 51 VAL CB C 13 32.988 0.070 . 1 . . . . . 51 VAL CB . 51520 1 417 . 1 . 1 51 51 VAL CG1 C 13 21.309 0.000 . 2 . . . . . 51 VAL CG1 . 51520 1 418 . 1 . 1 51 51 VAL CG2 C 13 21.629 0.317 . 2 . . . . . 51 VAL CG2 . 51520 1 419 . 1 . 1 51 51 VAL N N 15 121.954 0.126 . 1 . . . . . 51 VAL N . 51520 1 420 . 1 . 1 52 52 THR H H 1 8.003 0.003 . 1 . . . . . 52 THR H . 51520 1 421 . 1 . 1 52 52 THR HA H 1 5.359 0.000 . 1 . . . . . 52 THR HA . 51520 1 422 . 1 . 1 52 52 THR HB H 1 3.970 0.011 . 1 . . . . . 52 THR HB . 51520 1 423 . 1 . 1 52 52 THR HG21 H 1 1.189 0.011 . 1 . . . . . 52 THR HG21 . 51520 1 424 . 1 . 1 52 52 THR HG22 H 1 1.189 0.011 . 1 . . . . . 52 THR HG22 . 51520 1 425 . 1 . 1 52 52 THR HG23 H 1 1.189 0.011 . 1 . . . . . 52 THR HG23 . 51520 1 426 . 1 . 1 52 52 THR C C 13 173.353 0.000 . 1 . . . . . 52 THR C . 51520 1 427 . 1 . 1 52 52 THR CA C 13 61.752 0.000 . 1 . . . . . 52 THR CA . 51520 1 428 . 1 . 1 52 52 THR CB C 13 70.240 0.281 . 1 . . . . . 52 THR CB . 51520 1 429 . 1 . 1 52 52 THR CG2 C 13 21.315 0.180 . 1 . . . . . 52 THR CG2 . 51520 1 430 . 1 . 1 52 52 THR N N 15 121.523 0.143 . 1 . . . . . 52 THR N . 51520 1 431 . 1 . 1 53 53 ILE H H 1 9.069 0.008 . 1 . . . . . 53 ILE H . 51520 1 432 . 1 . 1 53 53 ILE HA H 1 4.998 0.011 . 1 . . . . . 53 ILE HA . 51520 1 433 . 1 . 1 53 53 ILE HB H 1 1.574 0.017 . 1 . . . . . 53 ILE HB . 51520 1 434 . 1 . 1 53 53 ILE HG12 H 1 1.444 0.008 . 2 . . . . . 53 ILE HG12 . 51520 1 435 . 1 . 1 53 53 ILE HG13 H 1 1.407 0.000 . 2 . . . . . 53 ILE HG13 . 51520 1 436 . 1 . 1 53 53 ILE HG21 H 1 0.657 0.009 . 1 . . . . . 53 ILE HG21 . 51520 1 437 . 1 . 1 53 53 ILE HG22 H 1 0.657 0.009 . 1 . . . . . 53 ILE HG22 . 51520 1 438 . 1 . 1 53 53 ILE HG23 H 1 0.657 0.009 . 1 . . . . . 53 ILE HG23 . 51520 1 439 . 1 . 1 53 53 ILE HD11 H 1 0.708 0.009 . 1 . . . . . 53 ILE HD11 . 51520 1 440 . 1 . 1 53 53 ILE HD12 H 1 0.708 0.009 . 1 . . . . . 53 ILE HD12 . 51520 1 441 . 1 . 1 53 53 ILE HD13 H 1 0.708 0.009 . 1 . . . . . 53 ILE HD13 . 51520 1 442 . 1 . 1 53 53 ILE C C 13 173.248 0.035 . 1 . . . . . 53 ILE C . 51520 1 443 . 1 . 1 53 53 ILE CA C 13 59.591 0.287 . 1 . . . . . 53 ILE CA . 51520 1 444 . 1 . 1 53 53 ILE CB C 13 41.396 0.101 . 1 . . . . . 53 ILE CB . 51520 1 445 . 1 . 1 53 53 ILE CG1 C 13 27.930 0.050 . 1 . . . . . 53 ILE CG1 . 51520 1 446 . 1 . 1 53 53 ILE CG2 C 13 18.814 0.073 . 1 . . . . . 53 ILE CG2 . 51520 1 447 . 1 . 1 53 53 ILE CD1 C 13 15.413 0.237 . 1 . . . . . 53 ILE CD1 . 51520 1 448 . 1 . 1 53 53 ILE N N 15 126.378 0.000 . 1 . . . . . 53 ILE N . 51520 1 449 . 1 . 1 54 54 ASP H H 1 8.775 0.004 . 1 . . . . . 54 ASP H . 51520 1 450 . 1 . 1 54 54 ASP HA H 1 5.192 0.011 . 1 . . . . . 54 ASP HA . 51520 1 451 . 1 . 1 54 54 ASP HB2 H 1 2.127 0.013 . 2 . . . . . 54 ASP HB2 . 51520 1 452 . 1 . 1 54 54 ASP HB3 H 1 2.288 0.024 . 2 . . . . . 54 ASP HB3 . 51520 1 453 . 1 . 1 54 54 ASP C C 13 175.064 0.053 . 1 . . . . . 54 ASP C . 51520 1 454 . 1 . 1 54 54 ASP CA C 13 53.289 0.315 . 1 . . . . . 54 ASP CA . 51520 1 455 . 1 . 1 54 54 ASP CB C 13 44.293 0.064 . 1 . . . . . 54 ASP CB . 51520 1 456 . 1 . 1 54 54 ASP N N 15 126.404 0.019 . 1 . . . . . 54 ASP N . 51520 1 457 . 1 . 1 55 55 ILE H H 1 9.092 0.006 . 1 . . . . . 55 ILE H . 51520 1 458 . 1 . 1 55 55 ILE HA H 1 4.115 0.014 . 1 . . . . . 55 ILE HA . 51520 1 459 . 1 . 1 55 55 ILE HB H 1 1.763 0.009 . 1 . . . . . 55 ILE HB . 51520 1 460 . 1 . 1 55 55 ILE HG12 H 1 1.375 0.015 . 2 . . . . . 55 ILE HG12 . 51520 1 461 . 1 . 1 55 55 ILE HG13 H 1 0.544 0.003 . 2 . . . . . 55 ILE HG13 . 51520 1 462 . 1 . 1 55 55 ILE HG21 H 1 0.469 0.018 . 1 . . . . . 55 ILE HG21 . 51520 1 463 . 1 . 1 55 55 ILE HG22 H 1 0.469 0.018 . 1 . . . . . 55 ILE HG22 . 51520 1 464 . 1 . 1 55 55 ILE HG23 H 1 0.469 0.018 . 1 . . . . . 55 ILE HG23 . 51520 1 465 . 1 . 1 55 55 ILE HD11 H 1 0.411 0.012 . 1 . . . . . 55 ILE HD11 . 51520 1 466 . 1 . 1 55 55 ILE HD12 H 1 0.411 0.012 . 1 . . . . . 55 ILE HD12 . 51520 1 467 . 1 . 1 55 55 ILE HD13 H 1 0.411 0.012 . 1 . . . . . 55 ILE HD13 . 51520 1 468 . 1 . 1 55 55 ILE C C 13 176.123 0.018 . 1 . . . . . 55 ILE C . 51520 1 469 . 1 . 1 55 55 ILE CA C 13 60.613 0.333 . 1 . . . . . 55 ILE CA . 51520 1 470 . 1 . 1 55 55 ILE CB C 13 38.699 0.073 . 1 . . . . . 55 ILE CB . 51520 1 471 . 1 . 1 55 55 ILE CG1 C 13 26.977 0.052 . 1 . . . . . 55 ILE CG1 . 51520 1 472 . 1 . 1 55 55 ILE CG2 C 13 17.434 0.260 . 1 . . . . . 55 ILE CG2 . 51520 1 473 . 1 . 1 55 55 ILE CD1 C 13 15.198 0.390 . 1 . . . . . 55 ILE CD1 . 51520 1 474 . 1 . 1 55 55 ILE N N 15 121.755 0.000 . 1 . . . . . 55 ILE N . 51520 1 475 . 1 . 1 56 56 ILE H H 1 9.027 0.005 . 1 . . . . . 56 ILE H . 51520 1 476 . 1 . 1 56 56 ILE HA H 1 4.770 0.012 . 1 . . . . . 56 ILE HA . 51520 1 477 . 1 . 1 56 56 ILE HB H 1 0.434 0.010 . 1 . . . . . 56 ILE HB . 51520 1 478 . 1 . 1 56 56 ILE HG12 H 1 1.105 0.007 . 2 . . . . . 56 ILE HG12 . 51520 1 479 . 1 . 1 56 56 ILE HG13 H 1 0.929 0.012 . 2 . . . . . 56 ILE HG13 . 51520 1 480 . 1 . 1 56 56 ILE HG21 H 1 0.641 0.015 . 1 . . . . . 56 ILE HG21 . 51520 1 481 . 1 . 1 56 56 ILE HG22 H 1 0.641 0.015 . 1 . . . . . 56 ILE HG22 . 51520 1 482 . 1 . 1 56 56 ILE HG23 H 1 0.641 0.015 . 1 . . . . . 56 ILE HG23 . 51520 1 483 . 1 . 1 56 56 ILE HD11 H 1 0.696 0.017 . 1 . . . . . 56 ILE HD11 . 51520 1 484 . 1 . 1 56 56 ILE HD12 H 1 0.696 0.017 . 1 . . . . . 56 ILE HD12 . 51520 1 485 . 1 . 1 56 56 ILE HD13 H 1 0.696 0.017 . 1 . . . . . 56 ILE HD13 . 51520 1 486 . 1 . 1 56 56 ILE C C 13 174.659 0.000 . 1 . . . . . 56 ILE C . 51520 1 487 . 1 . 1 56 56 ILE CA C 13 58.664 0.299 . 1 . . . . . 56 ILE CA . 51520 1 488 . 1 . 1 56 56 ILE CB C 13 37.118 0.035 . 1 . . . . . 56 ILE CB . 51520 1 489 . 1 . 1 56 56 ILE CG1 C 13 28.197 0.037 . 1 . . . . . 56 ILE CG1 . 51520 1 490 . 1 . 1 56 56 ILE CG2 C 13 18.244 0.239 . 1 . . . . . 56 ILE CG2 . 51520 1 491 . 1 . 1 56 56 ILE CD1 C 13 13.254 0.195 . 1 . . . . . 56 ILE CD1 . 51520 1 492 . 1 . 1 56 56 ILE N N 15 131.168 0.000 . 1 . . . . . 56 ILE N . 51520 1 493 . 1 . 1 63 63 VAL HA H 1 2.771 0.006 . 1 . . . . . 63 VAL HA . 51520 1 494 . 1 . 1 63 63 VAL HB H 1 1.708 0.009 . 1 . . . . . 63 VAL HB . 51520 1 495 . 1 . 1 63 63 VAL HG11 H 1 0.784 0.002 . 2 . . . . . 63 VAL HG11 . 51520 1 496 . 1 . 1 63 63 VAL HG12 H 1 0.784 0.002 . 2 . . . . . 63 VAL HG12 . 51520 1 497 . 1 . 1 63 63 VAL HG13 H 1 0.784 0.002 . 2 . . . . . 63 VAL HG13 . 51520 1 498 . 1 . 1 63 63 VAL HG21 H 1 0.731 0.006 . 2 . . . . . 63 VAL HG21 . 51520 1 499 . 1 . 1 63 63 VAL HG22 H 1 0.731 0.006 . 2 . . . . . 63 VAL HG22 . 51520 1 500 . 1 . 1 63 63 VAL HG23 H 1 0.731 0.006 . 2 . . . . . 63 VAL HG23 . 51520 1 501 . 1 . 1 63 63 VAL CA C 13 63.804 0.000 . 1 . . . . . 63 VAL CA . 51520 1 502 . 1 . 1 63 63 VAL CB C 13 31.266 0.008 . 1 . . . . . 63 VAL CB . 51520 1 503 . 1 . 1 63 63 VAL CG1 C 13 19.791 0.000 . 1 . . . . . 63 VAL CG1 . 51520 1 504 . 1 . 1 63 63 VAL CG2 C 13 19.791 0.000 . 1 . . . . . 63 VAL CG2 . 51520 1 505 . 1 . 1 64 64 GLY HA2 H 1 3.634 0.009 . 2 . . . . . 64 GLY HA2 . 51520 1 506 . 1 . 1 64 64 GLY HA3 H 1 4.325 0.008 . 2 . . . . . 64 GLY HA3 . 51520 1 507 . 1 . 1 64 64 GLY C C 13 175.238 0.000 . 1 . . . . . 64 GLY C . 51520 1 508 . 1 . 1 64 64 GLY CA C 13 44.485 0.330 . 1 . . . . . 64 GLY CA . 51520 1 509 . 1 . 1 65 65 GLY H H 1 7.278 0.004 . 1 . . . . . 65 GLY H . 51520 1 510 . 1 . 1 65 65 GLY HA2 H 1 2.244 0.017 . 2 . . . . . 65 GLY HA2 . 51520 1 511 . 1 . 1 65 65 GLY HA3 H 1 2.459 0.008 . 2 . . . . . 65 GLY HA3 . 51520 1 512 . 1 . 1 65 65 GLY C C 13 172.574 0.000 . 1 . . . . . 65 GLY C . 51520 1 513 . 1 . 1 65 65 GLY CA C 13 43.772 0.133 . 1 . . . . . 65 GLY CA . 51520 1 514 . 1 . 1 65 65 GLY N N 15 106.328 0.000 . 1 . . . . . 65 GLY N . 51520 1 515 . 1 . 1 66 66 GLN H H 1 6.484 0.002 . 1 . . . . . 66 GLN H . 51520 1 516 . 1 . 1 66 66 GLN HA H 1 5.923 0.007 . 1 . . . . . 66 GLN HA . 51520 1 517 . 1 . 1 66 66 GLN HB2 H 1 1.587 0.000 . 2 . . . . . 66 GLN HB2 . 51520 1 518 . 1 . 1 66 66 GLN HB3 H 1 1.072 0.004 . 2 . . . . . 66 GLN HB3 . 51520 1 519 . 1 . 1 66 66 GLN HG2 H 1 2.038 0.006 . 2 . . . . . 66 GLN HG2 . 51520 1 520 . 1 . 1 66 66 GLN HG3 H 1 1.795 0.017 . 2 . . . . . 66 GLN HG3 . 51520 1 521 . 1 . 1 66 66 GLN HE21 H 1 7.022 0.001 . 1 . . . . . 66 GLN HE21 . 51520 1 522 . 1 . 1 66 66 GLN HE22 H 1 6.496 0.001 . 1 . . . . . 66 GLN HE22 . 51520 1 523 . 1 . 1 66 66 GLN C C 13 173.535 0.000 . 1 . . . . . 66 GLN C . 51520 1 524 . 1 . 1 66 66 GLN CA C 13 54.019 0.271 . 1 . . . . . 66 GLN CA . 51520 1 525 . 1 . 1 66 66 GLN CB C 13 33.082 0.000 . 1 . . . . . 66 GLN CB . 51520 1 526 . 1 . 1 66 66 GLN CG C 13 34.726 0.000 . 1 . . . . . 66 GLN CG . 51520 1 527 . 1 . 1 66 66 GLN N N 15 114.434 0.000 . 1 . . . . . 66 GLN N . 51520 1 528 . 1 . 1 66 66 GLN NE2 N 15 110.149 0.023 . 1 . . . . . 66 GLN NE2 . 51520 1 529 . 1 . 1 67 67 TRP H H 1 8.503 0.011 . 1 . . . . . 67 TRP H . 51520 1 530 . 1 . 1 67 67 TRP HA H 1 4.901 0.009 . 1 . . . . . 67 TRP HA . 51520 1 531 . 1 . 1 67 67 TRP HB2 H 1 3.147 0.000 . 2 . . . . . 67 TRP HB2 . 51520 1 532 . 1 . 1 67 67 TRP HB3 H 1 3.121 0.012 . 2 . . . . . 67 TRP HB3 . 51520 1 533 . 1 . 1 67 67 TRP HD1 H 1 7.090 0.017 . 1 . . . . . 67 TRP HD1 . 51520 1 534 . 1 . 1 67 67 TRP HE1 H 1 10.090 0.002 . 1 . . . . . 67 TRP HE1 . 51520 1 535 . 1 . 1 67 67 TRP HE3 H 1 7.455 0.002 . 1 . . . . . 67 TRP HE3 . 51520 1 536 . 1 . 1 67 67 TRP HZ2 H 1 7.452 0.010 . 1 . . . . . 67 TRP HZ2 . 51520 1 537 . 1 . 1 67 67 TRP HZ3 H 1 7.017 0.016 . 1 . . . . . 67 TRP HZ3 . 51520 1 538 . 1 . 1 67 67 TRP HH2 H 1 7.175 0.003 . 1 . . . . . 67 TRP HH2 . 51520 1 539 . 1 . 1 67 67 TRP C C 13 173.370 0.015 . 1 . . . . . 67 TRP C . 51520 1 540 . 1 . 1 67 67 TRP CA C 13 55.071 0.321 . 1 . . . . . 67 TRP CA . 51520 1 541 . 1 . 1 67 67 TRP CB C 13 32.680 0.248 . 1 . . . . . 67 TRP CB . 51520 1 542 . 1 . 1 67 67 TRP CD1 C 13 126.012 0.000 . 1 . . . . . 67 TRP CD1 . 51520 1 543 . 1 . 1 67 67 TRP CE3 C 13 120.569 0.000 . 1 . . . . . 67 TRP CE3 . 51520 1 544 . 1 . 1 67 67 TRP CZ2 C 13 114.750 0.000 . 1 . . . . . 67 TRP CZ2 . 51520 1 545 . 1 . 1 67 67 TRP CZ3 C 13 121.909 0.000 . 1 . . . . . 67 TRP CZ3 . 51520 1 546 . 1 . 1 67 67 TRP CH2 C 13 124.672 0.000 . 1 . . . . . 67 TRP CH2 . 51520 1 547 . 1 . 1 67 67 TRP N N 15 121.528 0.004 . 1 . . . . . 67 TRP N . 51520 1 548 . 1 . 1 67 67 TRP NE1 N 15 129.269 0.154 . 1 . . . . . 67 TRP NE1 . 51520 1 549 . 1 . 1 68 68 VAL H H 1 8.232 0.004 . 1 . . . . . 68 VAL H . 51520 1 550 . 1 . 1 68 68 VAL HA H 1 5.359 0.013 . 1 . . . . . 68 VAL HA . 51520 1 551 . 1 . 1 68 68 VAL HB H 1 1.793 0.010 . 1 . . . . . 68 VAL HB . 51520 1 552 . 1 . 1 68 68 VAL HG11 H 1 0.732 0.015 . 2 . . . . . 68 VAL HG11 . 51520 1 553 . 1 . 1 68 68 VAL HG12 H 1 0.732 0.015 . 2 . . . . . 68 VAL HG12 . 51520 1 554 . 1 . 1 68 68 VAL HG13 H 1 0.732 0.015 . 2 . . . . . 68 VAL HG13 . 51520 1 555 . 1 . 1 68 68 VAL HG21 H 1 0.761 0.004 . 2 . . . . . 68 VAL HG21 . 51520 1 556 . 1 . 1 68 68 VAL HG22 H 1 0.761 0.004 . 2 . . . . . 68 VAL HG22 . 51520 1 557 . 1 . 1 68 68 VAL HG23 H 1 0.761 0.004 . 2 . . . . . 68 VAL HG23 . 51520 1 558 . 1 . 1 68 68 VAL C C 13 171.868 0.015 . 1 . . . . . 68 VAL C . 51520 1 559 . 1 . 1 68 68 VAL CA C 13 58.143 0.295 . 1 . . . . . 68 VAL CA . 51520 1 560 . 1 . 1 68 68 VAL CB C 13 34.874 0.035 . 1 . . . . . 68 VAL CB . 51520 1 561 . 1 . 1 68 68 VAL CG1 C 13 18.266 0.240 . 1 . . . . . 68 VAL CG1 . 51520 1 562 . 1 . 1 68 68 VAL N N 15 119.022 0.013 . 1 . . . . . 68 VAL N . 51520 1 563 . 1 . 1 69 69 GLN H H 1 8.487 0.003 . 1 . . . . . 69 GLN H . 51520 1 564 . 1 . 1 69 69 GLN HA H 1 4.624 0.012 . 1 . . . . . 69 GLN HA . 51520 1 565 . 1 . 1 69 69 GLN HB2 H 1 1.804 0.012 . 2 . . . . . 69 GLN HB2 . 51520 1 566 . 1 . 1 69 69 GLN HB3 H 1 1.994 0.011 . 2 . . . . . 69 GLN HB3 . 51520 1 567 . 1 . 1 69 69 GLN HG2 H 1 2.609 0.024 . 2 . . . . . 69 GLN HG2 . 51520 1 568 . 1 . 1 69 69 GLN HG3 H 1 2.492 0.008 . 2 . . . . . 69 GLN HG3 . 51520 1 569 . 1 . 1 69 69 GLN HE21 H 1 7.902 0.000 . 1 . . . . . 69 GLN HE21 . 51520 1 570 . 1 . 1 69 69 GLN HE22 H 1 6.616 0.002 . 1 . . . . . 69 GLN HE22 . 51520 1 571 . 1 . 1 69 69 GLN C C 13 174.196 0.000 . 1 . . . . . 69 GLN C . 51520 1 572 . 1 . 1 69 69 GLN CA C 13 53.918 0.299 . 1 . . . . . 69 GLN CA . 51520 1 573 . 1 . 1 69 69 GLN CB C 13 33.595 0.112 . 1 . . . . . 69 GLN CB . 51520 1 574 . 1 . 1 69 69 GLN CG C 13 34.198 0.063 . 1 . . . . . 69 GLN CG . 51520 1 575 . 1 . 1 69 69 GLN N N 15 126.773 0.000 . 1 . . . . . 69 GLN N . 51520 1 576 . 1 . 1 69 69 GLN NE2 N 15 110.123 0.010 . 1 . . . . . 69 GLN NE2 . 51520 1 577 . 1 . 1 70 70 ASP H H 1 9.476 0.003 . 1 . . . . . 70 ASP H . 51520 1 578 . 1 . 1 70 70 ASP HA H 1 4.962 0.014 . 1 . . . . . 70 ASP HA . 51520 1 579 . 1 . 1 70 70 ASP HB2 H 1 2.649 0.013 . 2 . . . . . 70 ASP HB2 . 51520 1 580 . 1 . 1 70 70 ASP HB3 H 1 2.685 0.013 . 2 . . . . . 70 ASP HB3 . 51520 1 581 . 1 . 1 70 70 ASP C C 13 177.607 0.015 . 1 . . . . . 70 ASP C . 51520 1 582 . 1 . 1 70 70 ASP CA C 13 54.316 0.351 . 1 . . . . . 70 ASP CA . 51520 1 583 . 1 . 1 70 70 ASP CB C 13 44.280 0.053 . 1 . . . . . 70 ASP CB . 51520 1 584 . 1 . 1 70 70 ASP N N 15 127.126 0.000 . 1 . . . . . 70 ASP N . 51520 1 585 . 1 . 1 71 71 ALA H H 1 8.959 0.006 . 1 . . . . . 71 ALA H . 51520 1 586 . 1 . 1 71 71 ALA HA H 1 4.057 0.016 . 1 . . . . . 71 ALA HA . 51520 1 587 . 1 . 1 71 71 ALA HB1 H 1 1.456 0.018 . 1 . . . . . 71 ALA HB1 . 51520 1 588 . 1 . 1 71 71 ALA HB2 H 1 1.456 0.018 . 1 . . . . . 71 ALA HB2 . 51520 1 589 . 1 . 1 71 71 ALA HB3 H 1 1.456 0.018 . 1 . . . . . 71 ALA HB3 . 51520 1 590 . 1 . 1 71 71 ALA C C 13 178.769 0.025 . 1 . . . . . 71 ALA C . 51520 1 591 . 1 . 1 71 71 ALA CA C 13 55.394 0.043 . 1 . . . . . 71 ALA CA . 51520 1 592 . 1 . 1 71 71 ALA CB C 13 20.801 0.251 . 1 . . . . . 71 ALA CB . 51520 1 593 . 1 . 1 71 71 ALA N N 15 127.755 0.000 . 1 . . . . . 71 ALA N . 51520 1 594 . 1 . 1 72 72 GLY H H 1 8.255 0.004 . 1 . . . . . 72 GLY H . 51520 1 595 . 1 . 1 72 72 GLY HA2 H 1 3.953 0.007 . 2 . . . . . 72 GLY HA2 . 51520 1 596 . 1 . 1 72 72 GLY HA3 H 1 3.771 0.017 . 2 . . . . . 72 GLY HA3 . 51520 1 597 . 1 . 1 72 72 GLY C C 13 176.991 0.000 . 1 . . . . . 72 GLY C . 51520 1 598 . 1 . 1 72 72 GLY CA C 13 47.151 0.053 . 1 . . . . . 72 GLY CA . 51520 1 599 . 1 . 1 72 72 GLY N N 15 105.728 0.000 . 1 . . . . . 72 GLY N . 51520 1 600 . 1 . 1 74 74 TYR HA H 1 3.966 0.007 . 1 . . . . . 74 TYR HA . 51520 1 601 . 1 . 1 74 74 TYR HB2 H 1 3.091 0.015 . 2 . . . . . 74 TYR HB2 . 51520 1 602 . 1 . 1 74 74 TYR HB3 H 1 2.814 0.011 . 2 . . . . . 74 TYR HB3 . 51520 1 603 . 1 . 1 74 74 TYR HD1 H 1 6.901 0.008 . 1 . . . . . 74 TYR HD1 . 51520 1 604 . 1 . 1 74 74 TYR HD2 H 1 6.901 0.008 . 1 . . . . . 74 TYR HD2 . 51520 1 605 . 1 . 1 74 74 TYR HE1 H 1 6.588 0.007 . 1 . . . . . 74 TYR HE1 . 51520 1 606 . 1 . 1 74 74 TYR HE2 H 1 6.588 0.007 . 1 . . . . . 74 TYR HE2 . 51520 1 607 . 1 . 1 74 74 TYR C C 13 177.220 0.000 . 1 . . . . . 74 TYR C . 51520 1 608 . 1 . 1 74 74 TYR CA C 13 61.742 0.253 . 1 . . . . . 74 TYR CA . 51520 1 609 . 1 . 1 74 74 TYR CB C 13 38.823 0.079 . 1 . . . . . 74 TYR CB . 51520 1 610 . 1 . 1 74 74 TYR CD1 C 13 133.010 0.000 . 1 . . . . . 74 TYR CD1 . 51520 1 611 . 1 . 1 74 74 TYR CD2 C 13 133.010 0.000 . 1 . . . . . 74 TYR CD2 . 51520 1 612 . 1 . 1 74 74 TYR CE1 C 13 117.781 0.000 . 1 . . . . . 74 TYR CE1 . 51520 1 613 . 1 . 1 74 74 TYR CE2 C 13 117.781 0.000 . 1 . . . . . 74 TYR CE2 . 51520 1 614 . 1 . 1 75 75 LEU H H 1 8.481 0.005 . 1 . . . . . 75 LEU H . 51520 1 615 . 1 . 1 75 75 LEU HA H 1 3.852 0.022 . 1 . . . . . 75 LEU HA . 51520 1 616 . 1 . 1 75 75 LEU HB2 H 1 1.421 0.010 . 2 . . . . . 75 LEU HB2 . 51520 1 617 . 1 . 1 75 75 LEU HB3 H 1 1.956 0.013 . 2 . . . . . 75 LEU HB3 . 51520 1 618 . 1 . 1 75 75 LEU HG H 1 2.049 0.010 . 1 . . . . . 75 LEU HG . 51520 1 619 . 1 . 1 75 75 LEU HD11 H 1 0.842 0.009 . 2 . . . . . 75 LEU HD11 . 51520 1 620 . 1 . 1 75 75 LEU HD12 H 1 0.842 0.009 . 2 . . . . . 75 LEU HD12 . 51520 1 621 . 1 . 1 75 75 LEU HD13 H 1 0.842 0.009 . 2 . . . . . 75 LEU HD13 . 51520 1 622 . 1 . 1 75 75 LEU HD21 H 1 1.032 0.011 . 2 . . . . . 75 LEU HD21 . 51520 1 623 . 1 . 1 75 75 LEU HD22 H 1 1.032 0.011 . 2 . . . . . 75 LEU HD22 . 51520 1 624 . 1 . 1 75 75 LEU HD23 H 1 1.032 0.011 . 2 . . . . . 75 LEU HD23 . 51520 1 625 . 1 . 1 75 75 LEU C C 13 179.845 0.016 . 1 . . . . . 75 LEU C . 51520 1 626 . 1 . 1 75 75 LEU CA C 13 57.315 0.319 . 1 . . . . . 75 LEU CA . 51520 1 627 . 1 . 1 75 75 LEU CB C 13 41.455 0.060 . 1 . . . . . 75 LEU CB . 51520 1 628 . 1 . 1 75 75 LEU CG C 13 26.809 0.031 . 1 . . . . . 75 LEU CG . 51520 1 629 . 1 . 1 75 75 LEU CD1 C 13 25.224 0.304 . 2 . . . . . 75 LEU CD1 . 51520 1 630 . 1 . 1 75 75 LEU CD2 C 13 22.781 0.235 . 2 . . . . . 75 LEU CD2 . 51520 1 631 . 1 . 1 75 75 LEU N N 15 117.398 0.000 . 1 . . . . . 75 LEU N . 51520 1 632 . 1 . 1 76 76 HIS H H 1 8.011 0.007 . 1 . . . . . 76 HIS H . 51520 1 633 . 1 . 1 76 76 HIS HA H 1 4.356 0.021 . 1 . . . . . 76 HIS HA . 51520 1 634 . 1 . 1 76 76 HIS HB2 H 1 3.262 0.009 . 2 . . . . . 76 HIS HB2 . 51520 1 635 . 1 . 1 76 76 HIS HB3 H 1 3.231 0.012 . 2 . . . . . 76 HIS HB3 . 51520 1 636 . 1 . 1 76 76 HIS HD2 H 1 7.003 0.000 . 1 . . . . . 76 HIS HD2 . 51520 1 637 . 1 . 1 76 76 HIS C C 13 177.773 0.081 . 1 . . . . . 76 HIS C . 51520 1 638 . 1 . 1 76 76 HIS CA C 13 58.865 0.351 . 1 . . . . . 76 HIS CA . 51520 1 639 . 1 . 1 76 76 HIS CB C 13 30.030 0.338 . 1 . . . . . 76 HIS CB . 51520 1 640 . 1 . 1 76 76 HIS N N 15 119.024 0.086 . 1 . . . . . 76 HIS N . 51520 1 641 . 1 . 1 77 77 MET H H 1 8.172 0.004 . 1 . . . . . 77 MET H . 51520 1 642 . 1 . 1 77 77 MET HA H 1 4.115 0.008 . 1 . . . . . 77 MET HA . 51520 1 643 . 1 . 1 77 77 MET HB2 H 1 2.680 0.012 . 2 . . . . . 77 MET HB2 . 51520 1 644 . 1 . 1 77 77 MET HB3 H 1 2.112 0.016 . 2 . . . . . 77 MET HB3 . 51520 1 645 . 1 . 1 77 77 MET HE1 H 1 2.056 0.004 . 1 . . . . . 77 MET HE1 . 51520 1 646 . 1 . 1 77 77 MET HE2 H 1 2.056 0.004 . 1 . . . . . 77 MET HE2 . 51520 1 647 . 1 . 1 77 77 MET HE3 H 1 2.056 0.004 . 1 . . . . . 77 MET HE3 . 51520 1 648 . 1 . 1 77 77 MET C C 13 177.897 0.000 . 1 . . . . . 77 MET C . 51520 1 649 . 1 . 1 77 77 MET CA C 13 57.769 0.290 . 1 . . . . . 77 MET CA . 51520 1 650 . 1 . 1 77 77 MET CB C 13 32.149 0.147 . 1 . . . . . 77 MET CB . 51520 1 651 . 1 . 1 77 77 MET CG C 13 30.176 0.000 . 1 . . . . . 77 MET CG . 51520 1 652 . 1 . 1 77 77 MET CE C 13 17.072 0.000 . 1 . . . . . 77 MET CE . 51520 1 653 . 1 . 1 77 77 MET N N 15 119.038 0.091 . 1 . . . . . 77 MET N . 51520 1 654 . 1 . 1 78 78 MET H H 1 7.780 0.005 . 1 . . . . . 78 MET H . 51520 1 655 . 1 . 1 78 78 MET HA H 1 4.376 0.019 . 1 . . . . . 78 MET HA . 51520 1 656 . 1 . 1 78 78 MET HB2 H 1 1.799 0.015 . 2 . . . . . 78 MET HB2 . 51520 1 657 . 1 . 1 78 78 MET HB3 H 1 1.968 0.000 . 2 . . . . . 78 MET HB3 . 51520 1 658 . 1 . 1 78 78 MET HE1 H 1 1.923 0.002 . 1 . . . . . 78 MET HE1 . 51520 1 659 . 1 . 1 78 78 MET HE2 H 1 1.923 0.002 . 1 . . . . . 78 MET HE2 . 51520 1 660 . 1 . 1 78 78 MET HE3 H 1 1.923 0.002 . 1 . . . . . 78 MET HE3 . 51520 1 661 . 1 . 1 78 78 MET C C 13 177.615 0.000 . 1 . . . . . 78 MET C . 51520 1 662 . 1 . 1 78 78 MET CA C 13 55.429 0.023 . 1 . . . . . 78 MET CA . 51520 1 663 . 1 . 1 78 78 MET CB C 13 31.682 0.075 . 1 . . . . . 78 MET CB . 51520 1 664 . 1 . 1 78 78 MET CE C 13 17.077 0.075 . 1 . . . . . 78 MET CE . 51520 1 665 . 1 . 1 78 78 MET N N 15 116.658 0.000 . 1 . . . . . 78 MET N . 51520 1 666 . 1 . 1 79 79 SER H H 1 7.724 0.003 . 1 . . . . . 79 SER H . 51520 1 667 . 1 . 1 79 79 SER HA H 1 4.701 0.000 . 1 . . . . . 79 SER HA . 51520 1 668 . 1 . 1 79 79 SER HB2 H 1 4.717 0.008 . 2 . . . . . 79 SER HB2 . 51520 1 669 . 1 . 1 79 79 SER HB3 H 1 4.670 0.000 . 2 . . . . . 79 SER HB3 . 51520 1 670 . 1 . 1 79 79 SER C C 13 174.849 0.000 . 1 . . . . . 79 SER C . 51520 1 671 . 1 . 1 79 79 SER CA C 13 59.096 0.000 . 1 . . . . . 79 SER CA . 51520 1 672 . 1 . 1 79 79 SER CB C 13 63.393 0.030 . 1 . . . . . 79 SER CB . 51520 1 673 . 1 . 1 79 79 SER N N 15 115.367 0.000 . 1 . . . . . 79 SER N . 51520 1 674 . 1 . 1 80 80 ASP H H 1 8.052 0.011 . 1 . . . . . 80 ASP H . 51520 1 675 . 1 . 1 80 80 ASP HA H 1 4.523 0.000 . 1 . . . . . 80 ASP HA . 51520 1 676 . 1 . 1 80 80 ASP HB2 H 1 2.618 0.000 . 2 . . . . . 80 ASP HB2 . 51520 1 677 . 1 . 1 80 80 ASP HB3 H 1 2.641 0.000 . 2 . . . . . 80 ASP HB3 . 51520 1 678 . 1 . 1 80 80 ASP C C 13 176.430 0.000 . 1 . . . . . 80 ASP C . 51520 1 679 . 1 . 1 80 80 ASP CA C 13 54.981 0.000 . 1 . . . . . 80 ASP CA . 51520 1 680 . 1 . 1 80 80 ASP CB C 13 41.224 0.000 . 1 . . . . . 80 ASP CB . 51520 1 681 . 1 . 1 80 80 ASP N N 15 121.722 0.000 . 1 . . . . . 80 ASP N . 51520 1 682 . 1 . 1 81 81 ALA H H 1 8.040 0.004 . 1 . . . . . 81 ALA H . 51520 1 683 . 1 . 1 81 81 ALA HA H 1 4.210 0.005 . 1 . . . . . 81 ALA HA . 51520 1 684 . 1 . 1 81 81 ALA HB1 H 1 1.409 0.006 . 1 . . . . . 81 ALA HB1 . 51520 1 685 . 1 . 1 81 81 ALA HB2 H 1 1.409 0.006 . 1 . . . . . 81 ALA HB2 . 51520 1 686 . 1 . 1 81 81 ALA HB3 H 1 1.409 0.006 . 1 . . . . . 81 ALA HB3 . 51520 1 687 . 1 . 1 81 81 ALA C C 13 178.631 0.000 . 1 . . . . . 81 ALA C . 51520 1 688 . 1 . 1 81 81 ALA CA C 13 53.271 0.077 . 1 . . . . . 81 ALA CA . 51520 1 689 . 1 . 1 81 81 ALA CB C 13 18.821 0.136 . 1 . . . . . 81 ALA CB . 51520 1 690 . 1 . 1 81 81 ALA N N 15 123.401 0.000 . 1 . . . . . 81 ALA N . 51520 1 691 . 1 . 1 82 82 GLY H H 1 8.193 0.003 . 1 . . . . . 82 GLY H . 51520 1 692 . 1 . 1 82 82 GLY C C 13 174.525 0.014 . 1 . . . . . 82 GLY C . 51520 1 693 . 1 . 1 82 82 GLY CA C 13 45.494 0.029 . 1 . . . . . 82 GLY CA . 51520 1 694 . 1 . 1 82 82 GLY N N 15 106.481 0.000 . 1 . . . . . 82 GLY N . 51520 1 695 . 1 . 1 83 83 ILE H H 1 7.741 0.004 . 1 . . . . . 83 ILE H . 51520 1 696 . 1 . 1 83 83 ILE HG21 H 1 0.897 0.000 . 1 . . . . . 83 ILE HG21 . 51520 1 697 . 1 . 1 83 83 ILE HG22 H 1 0.897 0.000 . 1 . . . . . 83 ILE HG22 . 51520 1 698 . 1 . 1 83 83 ILE HG23 H 1 0.897 0.000 . 1 . . . . . 83 ILE HG23 . 51520 1 699 . 1 . 1 83 83 ILE HD11 H 1 0.858 0.000 . 1 . . . . . 83 ILE HD11 . 51520 1 700 . 1 . 1 83 83 ILE HD12 H 1 0.858 0.000 . 1 . . . . . 83 ILE HD12 . 51520 1 701 . 1 . 1 83 83 ILE HD13 H 1 0.858 0.000 . 1 . . . . . 83 ILE HD13 . 51520 1 702 . 1 . 1 83 83 ILE C C 13 176.402 0.056 . 1 . . . . . 83 ILE C . 51520 1 703 . 1 . 1 83 83 ILE CA C 13 61.382 0.000 . 1 . . . . . 83 ILE CA . 51520 1 704 . 1 . 1 83 83 ILE CB C 13 38.453 0.000 . 1 . . . . . 83 ILE CB . 51520 1 705 . 1 . 1 83 83 ILE CG2 C 13 17.510 0.000 . 1 . . . . . 83 ILE CG2 . 51520 1 706 . 1 . 1 83 83 ILE CD1 C 13 13.017 0.000 . 1 . . . . . 83 ILE CD1 . 51520 1 707 . 1 . 1 83 83 ILE N N 15 119.479 0.000 . 1 . . . . . 83 ILE N . 51520 1 708 . 1 . 1 84 84 ARG H H 1 8.148 0.001 . 1 . . . . . 84 ARG H . 51520 1 709 . 1 . 1 84 84 ARG C C 13 176.331 0.042 . 1 . . . . . 84 ARG C . 51520 1 710 . 1 . 1 84 84 ARG CA C 13 56.318 0.000 . 1 . . . . . 84 ARG CA . 51520 1 711 . 1 . 1 84 84 ARG CB C 13 30.619 0.000 . 1 . . . . . 84 ARG CB . 51520 1 712 . 1 . 1 84 84 ARG N N 15 123.917 0.000 . 1 . . . . . 84 ARG N . 51520 1 713 . 1 . 1 85 85 ILE H H 1 8.059 0.005 . 1 . . . . . 85 ILE H . 51520 1 714 . 1 . 1 85 85 ILE HG21 H 1 0.897 0.000 . 1 . . . . . 85 ILE HG21 . 51520 1 715 . 1 . 1 85 85 ILE HG22 H 1 0.897 0.000 . 1 . . . . . 85 ILE HG22 . 51520 1 716 . 1 . 1 85 85 ILE HG23 H 1 0.897 0.000 . 1 . . . . . 85 ILE HG23 . 51520 1 717 . 1 . 1 85 85 ILE HD11 H 1 0.854 0.000 . 1 . . . . . 85 ILE HD11 . 51520 1 718 . 1 . 1 85 85 ILE HD12 H 1 0.854 0.000 . 1 . . . . . 85 ILE HD12 . 51520 1 719 . 1 . 1 85 85 ILE HD13 H 1 0.854 0.000 . 1 . . . . . 85 ILE HD13 . 51520 1 720 . 1 . 1 85 85 ILE C C 13 176.317 0.000 . 1 . . . . . 85 ILE C . 51520 1 721 . 1 . 1 85 85 ILE CA C 13 61.143 0.048 . 1 . . . . . 85 ILE CA . 51520 1 722 . 1 . 1 85 85 ILE CB C 13 38.453 0.000 . 1 . . . . . 85 ILE CB . 51520 1 723 . 1 . 1 85 85 ILE CG2 C 13 17.466 0.000 . 1 . . . . . 85 ILE CG2 . 51520 1 724 . 1 . 1 85 85 ILE CD1 C 13 12.935 0.000 . 1 . . . . . 85 ILE CD1 . 51520 1 725 . 1 . 1 85 85 ILE N N 15 121.730 0.000 . 1 . . . . . 85 ILE N . 51520 1 726 . 1 . 1 86 86 LYS H H 1 8.277 0.005 . 1 . . . . . 86 LYS H . 51520 1 727 . 1 . 1 86 86 LYS C C 13 176.811 0.042 . 1 . . . . . 86 LYS C . 51520 1 728 . 1 . 1 86 86 LYS CA C 13 56.617 0.084 . 1 . . . . . 86 LYS CA . 51520 1 729 . 1 . 1 86 86 LYS CB C 13 32.924 0.144 . 1 . . . . . 86 LYS CB . 51520 1 730 . 1 . 1 86 86 LYS CG C 13 24.933 0.000 . 1 . . . . . 86 LYS CG . 51520 1 731 . 1 . 1 86 86 LYS CD C 13 29.412 0.000 . 1 . . . . . 86 LYS CD . 51520 1 732 . 1 . 1 86 86 LYS N N 15 125.108 0.000 . 1 . . . . . 86 LYS N . 51520 1 733 . 1 . 1 87 87 GLY H H 1 8.269 0.004 . 1 . . . . . 87 GLY H . 51520 1 734 . 1 . 1 87 87 GLY C C 13 173.878 0.012 . 1 . . . . . 87 GLY C . 51520 1 735 . 1 . 1 87 87 GLY CA C 13 45.156 0.046 . 1 . . . . . 87 GLY CA . 51520 1 736 . 1 . 1 87 87 GLY N N 15 109.835 0.014 . 1 . . . . . 87 GLY N . 51520 1 737 . 1 . 1 88 88 GLU H H 1 8.201 0.003 . 1 . . . . . 88 GLU H . 51520 1 738 . 1 . 1 88 88 GLU C C 13 176.486 0.000 . 1 . . . . . 88 GLU C . 51520 1 739 . 1 . 1 88 88 GLU CA C 13 56.546 0.000 . 1 . . . . . 88 GLU CA . 51520 1 740 . 1 . 1 88 88 GLU CB C 13 30.421 0.000 . 1 . . . . . 88 GLU CB . 51520 1 741 . 1 . 1 88 88 GLU CG C 13 36.286 0.000 . 1 . . . . . 88 GLU CG . 51520 1 742 . 1 . 1 88 88 GLU N N 15 120.507 0.000 . 1 . . . . . 88 GLU N . 51520 1 743 . 1 . 1 89 89 ILE H H 1 8.109 0.003 . 1 . . . . . 89 ILE H . 51520 1 744 . 1 . 1 89 89 ILE HG21 H 1 0.902 0.000 . 1 . . . . . 89 ILE HG21 . 51520 1 745 . 1 . 1 89 89 ILE HG22 H 1 0.902 0.000 . 1 . . . . . 89 ILE HG22 . 51520 1 746 . 1 . 1 89 89 ILE HG23 H 1 0.902 0.000 . 1 . . . . . 89 ILE HG23 . 51520 1 747 . 1 . 1 89 89 ILE HD11 H 1 0.853 0.000 . 1 . . . . . 89 ILE HD11 . 51520 1 748 . 1 . 1 89 89 ILE HD12 H 1 0.853 0.000 . 1 . . . . . 89 ILE HD12 . 51520 1 749 . 1 . 1 89 89 ILE HD13 H 1 0.853 0.000 . 1 . . . . . 89 ILE HD13 . 51520 1 750 . 1 . 1 89 89 ILE C C 13 176.402 0.000 . 1 . . . . . 89 ILE C . 51520 1 751 . 1 . 1 89 89 ILE CG2 C 13 17.466 0.000 . 1 . . . . . 89 ILE CG2 . 51520 1 752 . 1 . 1 89 89 ILE CD1 C 13 12.864 0.000 . 1 . . . . . 89 ILE CD1 . 51520 1 753 . 1 . 1 89 89 ILE N N 15 120.957 0.000 . 1 . . . . . 89 ILE N . 51520 1 754 . 1 . 1 90 90 GLU H H 1 8.463 0.001 . 1 . . . . . 90 GLU H . 51520 1 755 . 1 . 1 90 90 GLU C C 13 176.345 0.000 . 1 . . . . . 90 GLU C . 51520 1 756 . 1 . 1 90 90 GLU CA C 13 56.623 0.082 . 1 . . . . . 90 GLU CA . 51520 1 757 . 1 . 1 90 90 GLU CB C 13 30.329 0.092 . 1 . . . . . 90 GLU CB . 51520 1 758 . 1 . 1 90 90 GLU CG C 13 36.494 0.000 . 1 . . . . . 90 GLU CG . 51520 1 759 . 1 . 1 90 90 GLU N N 15 124.985 0.000 . 1 . . . . . 90 GLU N . 51520 1 760 . 1 . 1 91 91 THR H H 1 8.098 0.004 . 1 . . . . . 91 THR H . 51520 1 761 . 1 . 1 91 91 THR HA H 1 4.321 0.000 . 1 . . . . . 91 THR HA . 51520 1 762 . 1 . 1 91 91 THR HB H 1 4.184 0.001 . 1 . . . . . 91 THR HB . 51520 1 763 . 1 . 1 91 91 THR HG21 H 1 1.203 0.000 . 1 . . . . . 91 THR HG21 . 51520 1 764 . 1 . 1 91 91 THR HG22 H 1 1.203 0.000 . 1 . . . . . 91 THR HG22 . 51520 1 765 . 1 . 1 91 91 THR HG23 H 1 1.203 0.000 . 1 . . . . . 91 THR HG23 . 51520 1 766 . 1 . 1 91 91 THR C C 13 173.904 0.014 . 1 . . . . . 91 THR C . 51520 1 767 . 1 . 1 91 91 THR CA C 13 61.744 0.126 . 1 . . . . . 91 THR CA . 51520 1 768 . 1 . 1 91 91 THR CB C 13 69.959 0.047 . 1 . . . . . 91 THR CB . 51520 1 769 . 1 . 1 91 91 THR CG2 C 13 21.683 0.096 . 1 . . . . . 91 THR CG2 . 51520 1 770 . 1 . 1 91 91 THR N N 15 115.729 0.000 . 1 . . . . . 91 THR N . 51520 1 771 . 1 . 1 92 92 ALA H H 1 8.281 0.003 . 1 . . . . . 92 ALA H . 51520 1 772 . 1 . 1 92 92 ALA HA H 1 4.414 0.000 . 1 . . . . . 92 ALA HA . 51520 1 773 . 1 . 1 92 92 ALA HB1 H 1 1.393 0.004 . 1 . . . . . 92 ALA HB1 . 51520 1 774 . 1 . 1 92 92 ALA HB2 H 1 1.393 0.004 . 1 . . . . . 92 ALA HB2 . 51520 1 775 . 1 . 1 92 92 ALA HB3 H 1 1.393 0.004 . 1 . . . . . 92 ALA HB3 . 51520 1 776 . 1 . 1 92 92 ALA C C 13 176.571 0.000 . 1 . . . . . 92 ALA C . 51520 1 777 . 1 . 1 92 92 ALA CA C 13 52.537 0.030 . 1 . . . . . 92 ALA CA . 51520 1 778 . 1 . 1 92 92 ALA CB C 13 19.289 0.078 . 1 . . . . . 92 ALA CB . 51520 1 779 . 1 . 1 92 92 ALA N N 15 127.675 0.046 . 1 . . . . . 92 ALA N . 51520 1 780 . 1 . 1 93 93 VAL H H 1 7.639 0.003 . 1 . . . . . 93 VAL H . 51520 1 781 . 1 . 1 93 93 VAL HA H 1 4.043 0.000 . 1 . . . . . 93 VAL HA . 51520 1 782 . 1 . 1 93 93 VAL HB H 1 2.091 0.000 . 1 . . . . . 93 VAL HB . 51520 1 783 . 1 . 1 93 93 VAL HG11 H 1 0.879 0.000 . 2 . . . . . 93 VAL HG11 . 51520 1 784 . 1 . 1 93 93 VAL HG12 H 1 0.879 0.000 . 2 . . . . . 93 VAL HG12 . 51520 1 785 . 1 . 1 93 93 VAL HG13 H 1 0.879 0.000 . 2 . . . . . 93 VAL HG13 . 51520 1 786 . 1 . 1 93 93 VAL HG21 H 1 0.905 0.000 . 2 . . . . . 93 VAL HG21 . 51520 1 787 . 1 . 1 93 93 VAL HG22 H 1 0.905 0.000 . 2 . . . . . 93 VAL HG22 . 51520 1 788 . 1 . 1 93 93 VAL HG23 H 1 0.905 0.000 . 2 . . . . . 93 VAL HG23 . 51520 1 789 . 1 . 1 93 93 VAL C C 13 180.917 0.000 . 1 . . . . . 93 VAL C . 51520 1 790 . 1 . 1 93 93 VAL CA C 13 63.566 0.000 . 1 . . . . . 93 VAL CA . 51520 1 791 . 1 . 1 93 93 VAL CB C 13 32.914 0.000 . 1 . . . . . 93 VAL CB . 51520 1 792 . 1 . 1 93 93 VAL CG1 C 13 20.033 0.000 . 2 . . . . . 93 VAL CG1 . 51520 1 793 . 1 . 1 93 93 VAL CG2 C 13 21.554 0.000 . 2 . . . . . 93 VAL CG2 . 51520 1 794 . 1 . 1 93 93 VAL N N 15 123.346 0.000 . 1 . . . . . 93 VAL N . 51520 1 stop_ save_