data_26771 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26771 _Entry.Title ; Backbone and Side-chain chemical shift assignments of C. elegans TDP2 Ubiquitin Association domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-24 _Entry.Accession_date 2016-03-24 _Entry.Last_release_date 2016-09-02 _Entry.Original_release_date 2016-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Timsi Rao . . . . 26771 2 Hideki Aihara . . . . 26771 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'MNMR, University of Minnesota, Twin Cities' . 26771 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26771 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 232 26771 '15N chemical shifts' 59 26771 '1H chemical shifts' 317 26771 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 . . 2017-01-09 2016-03-24 update BMRB 'update entry citation' 26771 1 . . 2016-09-02 2016-03-24 original author 'original release' 26771 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4GEW ; This PDB entry contains crystal structure of the C. elegans TDP2 full-length protein, including the N-terminal Ubiquitin Association domain ; 26771 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26771 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27543075 _Citation.Full_citation . _Citation.Title ; Novel TDP2-ubiquitin interactions and their importance for the repair of topoisomerase II-mediated DNA damage ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10201 _Citation.Page_last 10215 _Citation.Year 2016 _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 Timsi Rao . . . . 26771 1 2 Rui Gao . . . . 26771 1 3 Saeko Takada . . . . 26771 1 4 Muthana 'Al Abo' . . . . 26771 1 5 Xiang Chen . . . . 26771 1 6 Kylie Walters . J. . . 26771 1 7 Yves Pommier . . . . 26771 1 8 Hideki Aihara . . . . 26771 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA repair' 26771 1 TDP2 26771 1 'Top2 Poisons' 26771 1 UBA 26771 1 Ubiquitin 26771 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26771 _Assembly.ID 1 _Assembly.Name 'C. elegans TDP2 Ubiquitin Association domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'C. elegans TDP2 Ubiquitin Association domain' 1 $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein A . yes native no no . . . 26771 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein _Entity.Sf_category entity _Entity.Sf_framecode UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein _Entity.Entry_ID 26771 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein _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 ; SSMSDEQKLHEFAIITATDE AFAQSILQDVDWDLKKALDV FYGSEAFAEARSAAVMGASS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '41, S' _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6501.1 _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 CAA21707.1 . TDP2 . . . . . . . . . . . . . . 26771 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; TDP2 hydrolyzes 5'-tyrosyl DNA adducts formed by abortive topoisomerase II cleavage complexes to allow error-free repair of DNA double-strand breaks ; 26771 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 41 SER . 26771 1 2 42 SER . 26771 1 3 43 MET . 26771 1 4 44 SER . 26771 1 5 45 ASP . 26771 1 6 46 GLU . 26771 1 7 47 GLN . 26771 1 8 48 LYS . 26771 1 9 49 LEU . 26771 1 10 50 HIS . 26771 1 11 51 GLU . 26771 1 12 52 PHE . 26771 1 13 53 ALA . 26771 1 14 54 ILE . 26771 1 15 55 ILE . 26771 1 16 56 THR . 26771 1 17 57 ALA . 26771 1 18 58 THR . 26771 1 19 59 ASP . 26771 1 20 60 GLU . 26771 1 21 61 ALA . 26771 1 22 62 PHE . 26771 1 23 63 ALA . 26771 1 24 64 GLN . 26771 1 25 65 SER . 26771 1 26 66 ILE . 26771 1 27 67 LEU . 26771 1 28 68 GLN . 26771 1 29 69 ASP . 26771 1 30 70 VAL . 26771 1 31 71 ASP . 26771 1 32 72 TRP . 26771 1 33 73 ASP . 26771 1 34 74 LEU . 26771 1 35 75 LYS . 26771 1 36 76 LYS . 26771 1 37 77 ALA . 26771 1 38 78 LEU . 26771 1 39 79 ASP . 26771 1 40 80 VAL . 26771 1 41 81 PHE . 26771 1 42 82 TYR . 26771 1 43 83 GLY . 26771 1 44 84 SER . 26771 1 45 85 GLU . 26771 1 46 86 ALA . 26771 1 47 87 PHE . 26771 1 48 88 ALA . 26771 1 49 89 GLU . 26771 1 50 90 ALA . 26771 1 51 91 ARG . 26771 1 52 92 SER . 26771 1 53 93 ALA . 26771 1 54 94 ALA . 26771 1 55 95 VAL . 26771 1 56 96 MET . 26771 1 57 97 GLY . 26771 1 58 98 ALA . 26771 1 59 99 SER . 26771 1 60 100 SER . 26771 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 . SER 1 1 26771 1 . SER 2 2 26771 1 . MET 3 3 26771 1 . SER 4 4 26771 1 . ASP 5 5 26771 1 . GLU 6 6 26771 1 . GLN 7 7 26771 1 . LYS 8 8 26771 1 . LEU 9 9 26771 1 . HIS 10 10 26771 1 . GLU 11 11 26771 1 . PHE 12 12 26771 1 . ALA 13 13 26771 1 . ILE 14 14 26771 1 . ILE 15 15 26771 1 . THR 16 16 26771 1 . ALA 17 17 26771 1 . THR 18 18 26771 1 . ASP 19 19 26771 1 . GLU 20 20 26771 1 . ALA 21 21 26771 1 . PHE 22 22 26771 1 . ALA 23 23 26771 1 . GLN 24 24 26771 1 . SER 25 25 26771 1 . ILE 26 26 26771 1 . LEU 27 27 26771 1 . GLN 28 28 26771 1 . ASP 29 29 26771 1 . VAL 30 30 26771 1 . ASP 31 31 26771 1 . TRP 32 32 26771 1 . ASP 33 33 26771 1 . LEU 34 34 26771 1 . LYS 35 35 26771 1 . LYS 36 36 26771 1 . ALA 37 37 26771 1 . LEU 38 38 26771 1 . ASP 39 39 26771 1 . VAL 40 40 26771 1 . PHE 41 41 26771 1 . TYR 42 42 26771 1 . GLY 43 43 26771 1 . SER 44 44 26771 1 . GLU 45 45 26771 1 . ALA 46 46 26771 1 . PHE 47 47 26771 1 . ALA 48 48 26771 1 . GLU 49 49 26771 1 . ALA 50 50 26771 1 . ARG 51 51 26771 1 . SER 52 52 26771 1 . ALA 53 53 26771 1 . ALA 54 54 26771 1 . VAL 55 55 26771 1 . MET 56 56 26771 1 . GLY 57 57 26771 1 . ALA 58 58 26771 1 . SER 59 59 26771 1 . SER 60 60 26771 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26771 _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 $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein . 6239 organism . 'Caenorhabditis elegans' nematodes . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 26771 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26771 _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 $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pE-SUMO . . ; pE-SUMO vector, supplied by LifeSensors Inc., was used to clone-in the codon optimized DNA sequence of C. elegans TDP2 UBA domain (residues 41 to 100) ; 26771 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26771 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'UBA domain of Tyrosyl DNA phosphodiesterase 2 protein' '[U-99% 13C; U-99% 15N]' . . 1 $UBA_domain_of_Tyrosyl_DNA_phosphodiesterase_2_protein . . 1.0 . . mM . . . . 26771 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25.0 . . mM . . . . 26771 1 3 'sodium chloride' 'natural abundance' . . . . . . 50.0 . . mM . . . . 26771 1 4 DSS 'natural abundance' . . . . . . 1.0 . . mM . . . . 26771 1 5 H2O 'natural abundance' . . . . . . 95.0 . . % . . . . 26771 1 6 D2O 'natural abundance' . . . . . . 5.0 . . % . . . . 26771 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 26771 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 26771 1 pressure 1 . atm 26771 1 temperature 298 . K 26771 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26771 _Software.ID 1 _Software.Name NMRPipe _Software.Version 8.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26771 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26771 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 26771 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26771 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26771 2 'data analysis' 26771 2 'peak picking' 26771 2 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 26771 _Software.ID 3 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 26771 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26771 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26771 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26771 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26771 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26771 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26771 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 26771 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26771 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 9 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26771 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26771 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26771 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26771 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26771 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26771 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26771 1 2 '2D 1H-13C HSQC aliphatic' . . . 26771 1 3 '2D 1H-13C HSQC aromatic' . . . 26771 1 4 '3D HNCA' . . . 26771 1 5 '3D HNCO' . . . 26771 1 6 '3D HNCACB' . . . 26771 1 7 '3D CBCA(CO)NH' . . . 26771 1 8 '3D HN(CO)CA' . . . 26771 1 9 '3D HCCH-COSY' . . . 26771 1 10 '3D HCCH-TOCSY' . . . 26771 1 11 '3D 1H-15N TOCSY' . . . 26771 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 1 1 SER HG H 1 2.516 0.000 . 1 . . . . 41 Ser HG . 26771 1 2 . 1 1 2 2 SER HA H 1 4.451 0.000 . 1 . . . . 42 Ser HA . 26771 1 3 . 1 1 2 2 SER HB2 H 1 3.845 0.057 . 2 . . . . 42 Ser HB2 . 26771 1 4 . 1 1 2 2 SER HB3 H 1 3.155 0.000 . 2 . . . . 42 Ser HB3 . 26771 1 5 . 1 1 2 2 SER C C 13 174.101 0.000 . 1 . . . . 42 Ser C . 26771 1 6 . 1 1 2 2 SER CA C 13 58.174 0.160 . 1 . . . . 42 Ser CA . 26771 1 7 . 1 1 2 2 SER CB C 13 63.717 0.075 . 1 . . . . 42 Ser CB . 26771 1 8 . 1 1 3 3 MET H H 1 8.476 0.006 . 1 . . . . 43 Met H . 26771 1 9 . 1 1 3 3 MET HA H 1 4.486 0.077 . 1 . . . . 43 Met HA . 26771 1 10 . 1 1 3 3 MET HB2 H 1 2.475 0.253 . 2 . . . . 43 Met HB2 . 26771 1 11 . 1 1 3 3 MET HB3 H 1 2.103 0.243 . 2 . . . . 43 Met HB3 . 26771 1 12 . 1 1 3 3 MET C C 13 176.096 0.000 . 1 . . . . 43 Met C . 26771 1 13 . 1 1 3 3 MET CA C 13 55.948 0.231 . 1 . . . . 43 Met CA . 26771 1 14 . 1 1 3 3 MET CB C 13 34.678 0.186 . 1 . . . . 43 Met CB . 26771 1 15 . 1 1 3 3 MET CG C 13 32.284 0.000 . 1 . . . . 43 Met CG . 26771 1 16 . 1 1 3 3 MET N N 15 122.677 0.058 . 1 . . . . 43 Met N . 26771 1 17 . 1 1 4 4 SER H H 1 8.709 0.005 . 1 . . . . 44 Ser H . 26771 1 18 . 1 1 4 4 SER HA H 1 4.264 0.061 . 1 . . . . 44 Ser HA . 26771 1 19 . 1 1 4 4 SER C C 13 174.836 0.000 . 1 . . . . 44 Ser C . 26771 1 20 . 1 1 4 4 SER CA C 13 57.206 0.355 . 1 . . . . 44 Ser CA . 26771 1 21 . 1 1 4 4 SER CB C 13 64.536 0.023 . 1 . . . . 44 Ser CB . 26771 1 22 . 1 1 4 4 SER N N 15 119.774 0.042 . 1 . . . . 44 Ser N . 26771 1 23 . 1 1 5 5 ASP H H 1 8.469 0.006 . 1 . . . . 45 Asp H . 26771 1 24 . 1 1 5 5 ASP HA H 1 4.165 0.058 . 1 . . . . 45 Asp HA . 26771 1 25 . 1 1 5 5 ASP HB2 H 1 1.847 0.057 . 2 . . . . 45 Asp HB2 . 26771 1 26 . 1 1 5 5 ASP HB3 H 1 2.017 0.130 . 2 . . . . 45 Asp HB3 . 26771 1 27 . 1 1 5 5 ASP C C 13 177.626 0.000 . 1 . . . . 45 Asp C . 26771 1 28 . 1 1 5 5 ASP CA C 13 57.430 0.102 . 1 . . . . 45 Asp CA . 26771 1 29 . 1 1 5 5 ASP CB C 13 38.498 0.096 . 1 . . . . 45 Asp CB . 26771 1 30 . 1 1 5 5 ASP N N 15 123.281 0.042 . 1 . . . . 45 Asp N . 26771 1 31 . 1 1 6 6 GLU H H 1 8.482 0.005 . 1 . . . . 46 Glu H . 26771 1 32 . 1 1 6 6 GLU HA H 1 3.913 0.054 . 1 . . . . 46 Glu HA . 26771 1 33 . 1 1 6 6 GLU HB2 H 1 1.842 0.000 . 1 . . . . 46 Glu HB2 . 26771 1 34 . 1 1 6 6 GLU HG2 H 1 2.244 0.058 . 1 . . . . 46 Glu HG2 . 26771 1 35 . 1 1 6 6 GLU C C 13 179.062 0.000 . 1 . . . . 46 Glu C . 26771 1 36 . 1 1 6 6 GLU CA C 13 59.955 0.095 . 1 . . . . 46 Glu CA . 26771 1 37 . 1 1 6 6 GLU CB C 13 28.894 0.118 . 1 . . . . 46 Glu CB . 26771 1 38 . 1 1 6 6 GLU CG C 13 36.401 0.150 . 1 . . . . 46 Glu CG . 26771 1 39 . 1 1 6 6 GLU N N 15 119.016 0.034 . 1 . . . . 46 Glu N . 26771 1 40 . 1 1 7 7 GLN H H 1 7.926 0.005 . 1 . . . . 47 Gln H . 26771 1 41 . 1 1 7 7 GLN HA H 1 3.856 0.700 . 1 . . . . 47 Gln HA . 26771 1 42 . 1 1 7 7 GLN HB2 H 1 2.500 0.523 . 2 . . . . 47 Gln HB2 . 26771 1 43 . 1 1 7 7 GLN HB3 H 1 2.289 0.516 . 2 . . . . 47 Gln HB3 . 26771 1 44 . 1 1 7 7 GLN HG2 H 1 2.468 0.191 . 1 . . . . 47 Gln HG2 . 26771 1 45 . 1 1 7 7 GLN C C 13 178.983 0.000 . 1 . . . . 47 Gln C . 26771 1 46 . 1 1 7 7 GLN CA C 13 58.800 0.112 . 1 . . . . 47 Gln CA . 26771 1 47 . 1 1 7 7 GLN CB C 13 28.152 0.096 . 1 . . . . 47 Gln CB . 26771 1 48 . 1 1 7 7 GLN CG C 13 34.112 0.246 . 1 . . . . 47 Gln CG . 26771 1 49 . 1 1 7 7 GLN N N 15 119.842 0.039 . 1 . . . . 47 Gln N . 26771 1 50 . 1 1 8 8 LYS H H 1 8.344 0.006 . 1 . . . . 48 Lys H . 26771 1 51 . 1 1 8 8 LYS HA H 1 4.060 0.046 . 1 . . . . 48 Lys HA . 26771 1 52 . 1 1 8 8 LYS HB2 H 1 1.880 0.068 . 2 . . . . 48 Lys HB2 . 26771 1 53 . 1 1 8 8 LYS HB3 H 1 2.060 0.000 . 2 . . . . 48 Lys HB3 . 26771 1 54 . 1 1 8 8 LYS HG2 H 1 1.534 0.132 . 1 . . . . 48 Lys HG2 . 26771 1 55 . 1 1 8 8 LYS HE2 H 1 2.373 0.000 . 1 . . . . 48 Lys HE2 . 26771 1 56 . 1 1 8 8 LYS C C 13 177.914 0.000 . 1 . . . . 48 Lys C . 26771 1 57 . 1 1 8 8 LYS CA C 13 60.585 0.109 . 1 . . . . 48 Lys CA . 26771 1 58 . 1 1 8 8 LYS CB C 13 33.685 0.172 . 1 . . . . 48 Lys CB . 26771 1 59 . 1 1 8 8 LYS CG C 13 26.940 0.187 . 1 . . . . 48 Lys CG . 26771 1 60 . 1 1 8 8 LYS CE C 13 42.493 0.000 . 1 . . . . 48 Lys CE . 26771 1 61 . 1 1 8 8 LYS N N 15 120.469 0.035 . 1 . . . . 48 Lys N . 26771 1 62 . 1 1 9 9 LEU H H 1 8.241 0.006 . 1 . . . . 49 Leu H . 26771 1 63 . 1 1 9 9 LEU HA H 1 3.439 0.739 . 1 . . . . 49 Leu HA . 26771 1 64 . 1 1 9 9 LEU HB2 H 1 1.790 0.478 . 2 . . . . 49 Leu HB2 . 26771 1 65 . 1 1 9 9 LEU HB3 H 1 2.030 0.521 . 2 . . . . 49 Leu HB3 . 26771 1 66 . 1 1 9 9 LEU HG H 1 1.003 0.062 . 1 . . . . 49 Leu HG . 26771 1 67 . 1 1 9 9 LEU HD11 H 1 0.918 0.066 . 1 . . . . 49 Leu HD11 . 26771 1 68 . 1 1 9 9 LEU HD12 H 1 0.918 0.066 . 1 . . . . 49 Leu HD12 . 26771 1 69 . 1 1 9 9 LEU HD13 H 1 0.918 0.066 . 1 . . . . 49 Leu HD13 . 26771 1 70 . 1 1 9 9 LEU C C 13 178.256 0.000 . 1 . . . . 49 Leu C . 26771 1 71 . 1 1 9 9 LEU CA C 13 58.186 0.104 . 1 . . . . 49 Leu CA . 26771 1 72 . 1 1 9 9 LEU CB C 13 42.418 0.123 . 1 . . . . 49 Leu CB . 26771 1 73 . 1 1 9 9 LEU CG C 13 25.628 0.050 . 1 . . . . 49 Leu CG . 26771 1 74 . 1 1 9 9 LEU CD1 C 13 24.650 0.062 . 1 . . . . 49 Leu CD1 . 26771 1 75 . 1 1 9 9 LEU N N 15 118.241 0.048 . 1 . . . . 49 Leu N . 26771 1 76 . 1 1 10 10 HIS H H 1 7.682 0.006 . 1 . . . . 50 His H . 26771 1 77 . 1 1 10 10 HIS HA H 1 4.248 0.342 . 1 . . . . 50 His HA . 26771 1 78 . 1 1 10 10 HIS HB2 H 1 3.452 0.306 . 1 . . . . 50 His HB2 . 26771 1 79 . 1 1 10 10 HIS HD1 H 1 7.285 0.005 . 1 . . . . 50 His HD1 . 26771 1 80 . 1 1 10 10 HIS HD2 H 1 8.478 0.000 . 1 . . . . 50 His HD2 . 26771 1 81 . 1 1 10 10 HIS HE1 H 1 8.412 0.000 . 1 . . . . 50 His HE1 . 26771 1 82 . 1 1 10 10 HIS C C 13 176.635 0.000 . 1 . . . . 50 His C . 26771 1 83 . 1 1 10 10 HIS CA C 13 58.716 0.113 . 1 . . . . 50 His CA . 26771 1 84 . 1 1 10 10 HIS CB C 13 28.754 0.079 . 1 . . . . 50 His CB . 26771 1 85 . 1 1 10 10 HIS CD2 C 13 119.854 0.000 . 1 . . . . 50 His CD2 . 26771 1 86 . 1 1 10 10 HIS CE1 C 13 136.963 0.005 . 1 . . . . 50 His CE1 . 26771 1 87 . 1 1 10 10 HIS N N 15 116.150 0.038 . 1 . . . . 50 His N . 26771 1 88 . 1 1 11 11 GLU H H 1 8.607 0.006 . 1 . . . . 51 Glu H . 26771 1 89 . 1 1 11 11 GLU HA H 1 4.000 0.064 . 1 . . . . 51 Glu HA . 26771 1 90 . 1 1 11 11 GLU HB2 H 1 2.029 0.066 . 1 . . . . 51 Glu HB2 . 26771 1 91 . 1 1 11 11 GLU HG2 H 1 2.389 0.052 . 1 . . . . 51 Glu HG2 . 26771 1 92 . 1 1 11 11 GLU C C 13 178.355 0.000 . 1 . . . . 51 Glu C . 26771 1 93 . 1 1 11 11 GLU CA C 13 59.068 0.149 . 1 . . . . 51 Glu CA . 26771 1 94 . 1 1 11 11 GLU CB C 13 29.269 0.134 . 1 . . . . 51 Glu CB . 26771 1 95 . 1 1 11 11 GLU CG C 13 35.675 0.080 . 1 . . . . 51 Glu CG . 26771 1 96 . 1 1 11 11 GLU N N 15 118.374 0.035 . 1 . . . . 51 Glu N . 26771 1 97 . 1 1 12 12 PHE H H 1 8.680 0.006 . 1 . . . . 52 Phe H . 26771 1 98 . 1 1 12 12 PHE HA H 1 3.615 0.101 . 1 . . . . 52 Phe HA . 26771 1 99 . 1 1 12 12 PHE HB2 H 1 2.964 0.145 . 2 . . . . 52 Phe HB2 . 26771 1 100 . 1 1 12 12 PHE HB3 H 1 2.903 0.141 . 2 . . . . 52 Phe HB3 . 26771 1 101 . 1 1 12 12 PHE HD1 H 1 6.730 0.018 . 1 . . . . 52 Phe HD1 . 26771 1 102 . 1 1 12 12 PHE HD2 H 1 6.730 0.018 . 1 . . . . 52 Phe HD2 . 26771 1 103 . 1 1 12 12 PHE C C 13 178.694 0.000 . 1 . . . . 52 Phe C . 26771 1 104 . 1 1 12 12 PHE CA C 13 62.214 0.114 . 1 . . . . 52 Phe CA . 26771 1 105 . 1 1 12 12 PHE CB C 13 39.284 0.090 . 1 . . . . 52 Phe CB . 26771 1 106 . 1 1 12 12 PHE CD1 C 13 131.091 0.025 . 1 . . . . 52 Phe CD1 . 26771 1 107 . 1 1 12 12 PHE CD2 C 13 131.091 0.025 . 1 . . . . 52 Phe CD2 . 26771 1 108 . 1 1 12 12 PHE N N 15 117.388 0.042 . 1 . . . . 52 Phe N . 26771 1 109 . 1 1 13 13 ALA H H 1 8.281 0.007 . 1 . . . . 53 Ala H . 26771 1 110 . 1 1 13 13 ALA HA H 1 3.470 0.952 . 1 . . . . 53 Ala HA . 26771 1 111 . 1 1 13 13 ALA HB1 H 1 1.618 0.803 . 1 . . . . 53 Ala HB1 . 26771 1 112 . 1 1 13 13 ALA HB2 H 1 1.618 0.803 . 1 . . . . 53 Ala HB2 . 26771 1 113 . 1 1 13 13 ALA HB3 H 1 1.618 0.803 . 1 . . . . 53 Ala HB3 . 26771 1 114 . 1 1 13 13 ALA C C 13 179.418 0.000 . 1 . . . . 53 Ala C . 26771 1 115 . 1 1 13 13 ALA CA C 13 55.488 0.253 . 1 . . . . 53 Ala CA . 26771 1 116 . 1 1 13 13 ALA CB C 13 17.713 0.094 . 1 . . . . 53 Ala CB . 26771 1 117 . 1 1 13 13 ALA N N 15 123.296 0.034 . 1 . . . . 53 Ala N . 26771 1 118 . 1 1 14 14 ILE H H 1 8.026 0.006 . 1 . . . . 54 Ile H . 26771 1 119 . 1 1 14 14 ILE HA H 1 3.426 0.777 . 1 . . . . 54 Ile HA . 26771 1 120 . 1 1 14 14 ILE HB H 1 1.943 0.595 . 1 . . . . 54 Ile HB . 26771 1 121 . 1 1 14 14 ILE HG12 H 1 1.382 0.034 . 2 . . . . 54 Ile HG12 . 26771 1 122 . 1 1 14 14 ILE HG13 H 1 1.152 0.079 . 2 . . . . 54 Ile HG13 . 26771 1 123 . 1 1 14 14 ILE HG21 H 1 0.896 0.241 . 1 . . . . 54 Ile HG21 . 26771 1 124 . 1 1 14 14 ILE HG22 H 1 0.896 0.241 . 1 . . . . 54 Ile HG22 . 26771 1 125 . 1 1 14 14 ILE HG23 H 1 0.896 0.241 . 1 . . . . 54 Ile HG23 . 26771 1 126 . 1 1 14 14 ILE HD11 H 1 0.713 0.035 . 1 . . . . 54 Ile HD11 . 26771 1 127 . 1 1 14 14 ILE HD12 H 1 0.713 0.035 . 1 . . . . 54 Ile HD12 . 26771 1 128 . 1 1 14 14 ILE HD13 H 1 0.713 0.035 . 1 . . . . 54 Ile HD13 . 26771 1 129 . 1 1 14 14 ILE C C 13 179.373 0.000 . 1 . . . . 54 Ile C . 26771 1 130 . 1 1 14 14 ILE CA C 13 63.284 0.138 . 1 . . . . 54 Ile CA . 26771 1 131 . 1 1 14 14 ILE CB C 13 37.271 0.092 . 1 . . . . 54 Ile CB . 26771 1 132 . 1 1 14 14 ILE CG1 C 13 27.968 0.086 . 1 . . . . 54 Ile CG1 . 26771 1 133 . 1 1 14 14 ILE CG2 C 13 17.336 0.081 . 1 . . . . 54 Ile CG2 . 26771 1 134 . 1 1 14 14 ILE CD1 C 13 12.127 0.125 . 1 . . . . 54 Ile CD1 . 26771 1 135 . 1 1 14 14 ILE N N 15 116.535 0.035 . 1 . . . . 54 Ile N . 26771 1 136 . 1 1 15 15 ILE H H 1 8.171 0.006 . 1 . . . . 55 Ile H . 26771 1 137 . 1 1 15 15 ILE HA H 1 3.652 0.043 . 1 . . . . 55 Ile HA . 26771 1 138 . 1 1 15 15 ILE HB H 1 1.570 0.043 . 1 . . . . 55 Ile HB . 26771 1 139 . 1 1 15 15 ILE HG12 H 1 1.825 0.042 . 1 . . . . 55 Ile HG12 . 26771 1 140 . 1 1 15 15 ILE HG21 H 1 1.071 0.036 . 1 . . . . 55 Ile HG21 . 26771 1 141 . 1 1 15 15 ILE HG22 H 1 1.071 0.036 . 1 . . . . 55 Ile HG22 . 26771 1 142 . 1 1 15 15 ILE HG23 H 1 1.071 0.036 . 1 . . . . 55 Ile HG23 . 26771 1 143 . 1 1 15 15 ILE HD11 H 1 0.869 0.039 . 1 . . . . 55 Ile HD11 . 26771 1 144 . 1 1 15 15 ILE HD12 H 1 0.869 0.039 . 1 . . . . 55 Ile HD12 . 26771 1 145 . 1 1 15 15 ILE HD13 H 1 0.869 0.039 . 1 . . . . 55 Ile HD13 . 26771 1 146 . 1 1 15 15 ILE C C 13 177.584 0.000 . 1 . . . . 55 Ile C . 26771 1 147 . 1 1 15 15 ILE CA C 13 65.147 0.079 . 1 . . . . 55 Ile CA . 26771 1 148 . 1 1 15 15 ILE CB C 13 38.758 0.091 . 1 . . . . 55 Ile CB . 26771 1 149 . 1 1 15 15 ILE CG1 C 13 29.281 0.029 . 1 . . . . 55 Ile CG1 . 26771 1 150 . 1 1 15 15 ILE CG2 C 13 17.585 0.000 . 1 . . . . 55 Ile CG2 . 26771 1 151 . 1 1 15 15 ILE CD1 C 13 14.158 0.079 . 1 . . . . 55 Ile CD1 . 26771 1 152 . 1 1 15 15 ILE N N 15 121.782 0.028 . 1 . . . . 55 Ile N . 26771 1 153 . 1 1 16 16 THR H H 1 7.293 0.006 . 1 . . . . 56 Thr H . 26771 1 154 . 1 1 16 16 THR HA H 1 3.838 0.051 . 1 . . . . 56 Thr HA . 26771 1 155 . 1 1 16 16 THR HB H 1 3.201 0.043 . 1 . . . . 56 Thr HB . 26771 1 156 . 1 1 16 16 THR HG1 H 1 -0.255 0.048 . 1 . . . . 56 Thr HG1 . 26771 1 157 . 1 1 16 16 THR HG21 H 1 -0.224 0.000 . 1 . . . . 56 Thr HG21 . 26771 1 158 . 1 1 16 16 THR HG22 H 1 -0.224 0.000 . 1 . . . . 56 Thr HG22 . 26771 1 159 . 1 1 16 16 THR HG23 H 1 -0.224 0.000 . 1 . . . . 56 Thr HG23 . 26771 1 160 . 1 1 16 16 THR C C 13 174.108 0.000 . 1 . . . . 56 Thr C . 26771 1 161 . 1 1 16 16 THR CA C 13 61.983 0.082 . 1 . . . . 56 Thr CA . 26771 1 162 . 1 1 16 16 THR CB C 13 70.105 0.070 . 1 . . . . 56 Thr CB . 26771 1 163 . 1 1 16 16 THR CG2 C 13 20.318 0.068 . 1 . . . . 56 Thr CG2 . 26771 1 164 . 1 1 16 16 THR N N 15 105.432 0.032 . 1 . . . . 56 Thr N . 26771 1 165 . 1 1 17 17 ALA H H 1 7.713 0.007 . 1 . . . . 57 Ala H . 26771 1 166 . 1 1 17 17 ALA HA H 1 4.044 0.075 . 1 . . . . 57 Ala HA . 26771 1 167 . 1 1 17 17 ALA HB1 H 1 1.442 0.059 . 1 . . . . 57 Ala HB1 . 26771 1 168 . 1 1 17 17 ALA HB2 H 1 1.442 0.059 . 1 . . . . 57 Ala HB2 . 26771 1 169 . 1 1 17 17 ALA HB3 H 1 1.442 0.059 . 1 . . . . 57 Ala HB3 . 26771 1 170 . 1 1 17 17 ALA C C 13 176.836 0.000 . 1 . . . . 57 Ala C . 26771 1 171 . 1 1 17 17 ALA CA C 13 52.846 0.093 . 1 . . . . 57 Ala CA . 26771 1 172 . 1 1 17 17 ALA CB C 13 16.411 0.098 . 1 . . . . 57 Ala CB . 26771 1 173 . 1 1 17 17 ALA N N 15 123.521 0.116 . 1 . . . . 57 Ala N . 26771 1 174 . 1 1 18 18 THR H H 1 7.696 0.011 . 1 . . . . 58 Thr H . 26771 1 175 . 1 1 18 18 THR HA H 1 4.512 0.047 . 1 . . . . 58 Thr HA . 26771 1 176 . 1 1 18 18 THR HB H 1 4.074 0.042 . 1 . . . . 58 Thr HB . 26771 1 177 . 1 1 18 18 THR HG21 H 1 0.789 0.054 . 1 . . . . 58 Thr HG1 . 26771 1 178 . 1 1 18 18 THR HG22 H 1 0.789 0.054 . 1 . . . . 58 Thr HG1 . 26771 1 179 . 1 1 18 18 THR HG23 H 1 0.789 0.054 . 1 . . . . 58 Thr HG1 . 26771 1 180 . 1 1 18 18 THR C C 13 173.897 0.000 . 1 . . . . 58 Thr C . 26771 1 181 . 1 1 18 18 THR CA C 13 60.007 0.088 . 1 . . . . 58 Thr CA . 26771 1 182 . 1 1 18 18 THR CB C 13 69.867 0.083 . 1 . . . . 58 Thr CB . 26771 1 183 . 1 1 18 18 THR CG2 C 13 21.666 0.100 . 1 . . . . 58 Thr CG2 . 26771 1 184 . 1 1 18 18 THR N N 15 109.268 0.076 . 1 . . . . 58 Thr N . 26771 1 185 . 1 1 19 19 ASP H H 1 8.119 0.007 . 1 . . . . 59 Asp H . 26771 1 186 . 1 1 19 19 ASP HA H 1 4.722 0.039 . 1 . . . . 59 Asp HA . 26771 1 187 . 1 1 19 19 ASP HB2 H 1 2.820 0.040 . 2 . . . . 59 Asp HB2 . 26771 1 188 . 1 1 19 19 ASP HB3 H 1 2.969 0.036 . 2 . . . . 59 Asp HB3 . 26771 1 189 . 1 1 19 19 ASP C C 13 176.209 0.000 . 1 . . . . 59 Asp C . 26771 1 190 . 1 1 19 19 ASP CA C 13 53.034 0.103 . 1 . . . . 59 Asp CA . 26771 1 191 . 1 1 19 19 ASP CB C 13 42.409 0.250 . 1 . . . . 59 Asp CB . 26771 1 192 . 1 1 19 19 ASP N N 15 117.404 0.040 . 1 . . . . 59 Asp N . 26771 1 193 . 1 1 20 20 GLU H H 1 9.076 0.006 . 1 . . . . 60 Glu H . 26771 1 194 . 1 1 20 20 GLU HA H 1 3.865 0.043 . 1 . . . . 60 Glu HA . 26771 1 195 . 1 1 20 20 GLU HG2 H 1 2.314 0.062 . 2 . . . . 60 Glu HG2 . 26771 1 196 . 1 1 20 20 GLU HG3 H 1 2.047 0.057 . 2 . . . . 60 Glu HG3 . 26771 1 197 . 1 1 20 20 GLU C C 13 177.905 0.000 . 1 . . . . 60 Glu C . 26771 1 198 . 1 1 20 20 GLU CA C 13 60.734 0.081 . 1 . . . . 60 Glu CA . 26771 1 199 . 1 1 20 20 GLU CB C 13 29.170 0.075 . 1 . . . . 60 Glu CB . 26771 1 200 . 1 1 20 20 GLU CG C 13 37.737 0.019 . 1 . . . . 60 Glu CG . 26771 1 201 . 1 1 20 20 GLU N N 15 119.866 0.038 . 1 . . . . 60 Glu N . 26771 1 202 . 1 1 21 21 ALA H H 1 8.413 0.006 . 1 . . . . 61 Ala H . 26771 1 203 . 1 1 21 21 ALA HA H 1 4.208 0.041 . 1 . . . . 61 Ala HA . 26771 1 204 . 1 1 21 21 ALA HB1 H 1 1.461 0.061 . 1 . . . . 61 Ala HB1 . 26771 1 205 . 1 1 21 21 ALA HB2 H 1 1.461 0.061 . 1 . . . . 61 Ala HB2 . 26771 1 206 . 1 1 21 21 ALA HB3 H 1 1.461 0.061 . 1 . . . . 61 Ala HB3 . 26771 1 207 . 1 1 21 21 ALA C C 13 180.617 0.000 . 1 . . . . 61 Ala C . 26771 1 208 . 1 1 21 21 ALA CA C 13 55.003 0.079 . 1 . . . . 61 Ala CA . 26771 1 209 . 1 1 21 21 ALA CB C 13 17.608 0.090 . 1 . . . . 61 Ala CB . 26771 1 210 . 1 1 21 21 ALA N N 15 123.317 0.033 . 1 . . . . 61 Ala N . 26771 1 211 . 1 1 22 22 PHE H H 1 8.394 0.006 . 1 . . . . 62 Phe H . 26771 1 212 . 1 1 22 22 PHE HA H 1 4.179 0.040 . 1 . . . . 62 Phe HA . 26771 1 213 . 1 1 22 22 PHE HB2 H 1 3.374 0.040 . 2 . . . . 62 Phe HB2 . 26771 1 214 . 1 1 22 22 PHE HB3 H 1 3.129 0.041 . 2 . . . . 62 Phe HB3 . 26771 1 215 . 1 1 22 22 PHE HD1 H 1 7.335 0.046 . 1 . . . . 62 Phe HD1 . 26771 1 216 . 1 1 22 22 PHE HD2 H 1 7.335 0.046 . 1 . . . . 62 Phe HD2 . 26771 1 217 . 1 1 22 22 PHE C C 13 178.096 0.000 . 1 . . . . 62 Phe C . 26771 1 218 . 1 1 22 22 PHE CA C 13 60.792 0.093 . 1 . . . . 62 Phe CA . 26771 1 219 . 1 1 22 22 PHE CB C 13 39.152 0.065 . 1 . . . . 62 Phe CB . 26771 1 220 . 1 1 22 22 PHE N N 15 122.336 0.047 . 1 . . . . 62 Phe N . 26771 1 221 . 1 1 23 23 ALA H H 1 8.449 0.006 . 1 . . . . 63 Ala H . 26771 1 222 . 1 1 23 23 ALA HA H 1 3.138 0.046 . 1 . . . . 63 Ala HA . 26771 1 223 . 1 1 23 23 ALA HB1 H 1 1.360 0.074 . 1 . . . . 63 Ala HB1 . 26771 1 224 . 1 1 23 23 ALA HB2 H 1 1.360 0.074 . 1 . . . . 63 Ala HB2 . 26771 1 225 . 1 1 23 23 ALA HB3 H 1 1.360 0.074 . 1 . . . . 63 Ala HB3 . 26771 1 226 . 1 1 23 23 ALA C C 13 177.946 0.000 . 1 . . . . 63 Ala C . 26771 1 227 . 1 1 23 23 ALA CA C 13 54.539 0.085 . 1 . . . . 63 Ala CA . 26771 1 228 . 1 1 23 23 ALA CB C 13 20.082 0.145 . 1 . . . . 63 Ala CB . 26771 1 229 . 1 1 23 23 ALA N N 15 121.083 0.042 . 1 . . . . 63 Ala N . 26771 1 230 . 1 1 24 24 GLN H H 1 8.076 0.007 . 1 . . . . 64 Gln H . 26771 1 231 . 1 1 24 24 GLN HA H 1 3.286 0.041 . 1 . . . . 64 Gln HA . 26771 1 232 . 1 1 24 24 GLN HG2 H 1 2.326 0.048 . 2 . . . . 64 Gln HG2 . 26771 1 233 . 1 1 24 24 GLN HG3 H 1 2.059 0.052 . 2 . . . . 64 Gln HG3 . 26771 1 234 . 1 1 24 24 GLN C C 13 176.450 0.000 . 1 . . . . 64 Gln C . 26771 1 235 . 1 1 24 24 GLN CA C 13 59.403 0.084 . 1 . . . . 64 Gln CA . 26771 1 236 . 1 1 24 24 GLN CB C 13 27.721 0.134 . 1 . . . . 64 Gln CB . 26771 1 237 . 1 1 24 24 GLN CG C 13 33.330 0.118 . 1 . . . . 64 Gln CG . 26771 1 238 . 1 1 24 24 GLN N N 15 116.864 0.033 . 1 . . . . 64 Gln N . 26771 1 239 . 1 1 25 25 SER H H 1 7.207 0.007 . 1 . . . . 65 Ser H . 26771 1 240 . 1 1 25 25 SER HA H 1 3.924 0.047 . 1 . . . . 65 Ser HA . 26771 1 241 . 1 1 25 25 SER HB2 H 1 3.814 0.050 . 1 . . . . 65 Ser HB2 . 26771 1 242 . 1 1 25 25 SER C C 13 175.352 0.000 . 1 . . . . 65 Ser C . 26771 1 243 . 1 1 25 25 SER CA C 13 61.029 0.102 . 1 . . . . 65 Ser CA . 26771 1 244 . 1 1 25 25 SER CB C 13 62.575 0.204 . 1 . . . . 65 Ser CB . 26771 1 245 . 1 1 25 25 SER N N 15 113.425 0.038 . 1 . . . . 65 Ser N . 26771 1 246 . 1 1 26 26 ILE H H 1 6.743 0.010 . 1 . . . . 66 Ile H . 26771 1 247 . 1 1 26 26 ILE HA H 1 3.686 0.066 . 1 . . . . 66 Ile HA . 26771 1 248 . 1 1 26 26 ILE HB H 1 1.084 0.050 . 1 . . . . 66 Ile HB . 26771 1 249 . 1 1 26 26 ILE HG12 H 1 0.944 0.083 . 2 . . . . 66 Ile HG12 . 26771 1 250 . 1 1 26 26 ILE HG13 H 1 0.692 0.069 . 2 . . . . 66 Ile HG13 . 26771 1 251 . 1 1 26 26 ILE HG21 H 1 0.583 0.043 . 1 . . . . 66 Ile HG21 . 26771 1 252 . 1 1 26 26 ILE HG22 H 1 0.583 0.043 . 1 . . . . 66 Ile HG22 . 26771 1 253 . 1 1 26 26 ILE HG23 H 1 0.583 0.043 . 1 . . . . 66 Ile HG23 . 26771 1 254 . 1 1 26 26 ILE C C 13 177.763 0.000 . 1 . . . . 66 Ile C . 26771 1 255 . 1 1 26 26 ILE CA C 13 62.561 0.177 . 1 . . . . 66 Ile CA . 26771 1 256 . 1 1 26 26 ILE CB C 13 36.651 0.134 . 1 . . . . 66 Ile CB . 26771 1 257 . 1 1 26 26 ILE CG1 C 13 27.557 0.128 . 1 . . . . 66 Ile CG1 . 26771 1 258 . 1 1 26 26 ILE CG2 C 13 17.251 0.173 . 1 . . . . 66 Ile CG2 . 26771 1 259 . 1 1 26 26 ILE CD1 C 13 11.643 0.106 . 1 . . . . 66 Ile CD1 . 26771 1 260 . 1 1 26 26 ILE N N 15 120.448 0.038 . 1 . . . . 66 Ile N . 26771 1 261 . 1 1 27 27 LEU H H 1 7.616 0.008 . 1 . . . . 67 Leu H . 26771 1 262 . 1 1 27 27 LEU HA H 1 3.085 0.051 . 1 . . . . 67 Leu HA . 26771 1 263 . 1 1 27 27 LEU HB2 H 1 0.623 0.064 . 1 . . . . 67 Leu HB2 . 26771 1 264 . 1 1 27 27 LEU HG H 1 0.716 0.000 . 1 . . . . 67 Leu HG . 26771 1 265 . 1 1 27 27 LEU HD11 H 1 0.355 0.050 . 2 . . . . 67 Leu HD11 . 26771 1 266 . 1 1 27 27 LEU HD12 H 1 0.355 0.050 . 2 . . . . 67 Leu HD12 . 26771 1 267 . 1 1 27 27 LEU HD13 H 1 0.355 0.050 . 2 . . . . 67 Leu HD13 . 26771 1 268 . 1 1 27 27 LEU HD21 H 1 0.449 0.061 . 2 . . . . 67 Leu HD21 . 26771 1 269 . 1 1 27 27 LEU HD22 H 1 0.449 0.061 . 2 . . . . 67 Leu HD22 . 26771 1 270 . 1 1 27 27 LEU HD23 H 1 0.449 0.061 . 2 . . . . 67 Leu HD23 . 26771 1 271 . 1 1 27 27 LEU C C 13 179.025 0.000 . 1 . . . . 67 Leu C . 26771 1 272 . 1 1 27 27 LEU CA C 13 57.698 0.093 . 1 . . . . 67 Leu CA . 26771 1 273 . 1 1 27 27 LEU CB C 13 39.596 0.109 . 1 . . . . 67 Leu CB . 26771 1 274 . 1 1 27 27 LEU CG C 13 28.518 0.063 . 1 . . . . 67 Leu CG . 26771 1 275 . 1 1 27 27 LEU CD1 C 13 24.075 0.049 . 2 . . . . 67 Leu CD1 . 26771 1 276 . 1 1 27 27 LEU CD2 C 13 25.523 0.036 . 2 . . . . 67 Leu CD2 . 26771 1 277 . 1 1 27 27 LEU N N 15 118.960 0.052 . 1 . . . . 67 Leu N . 26771 1 278 . 1 1 28 28 GLN H H 1 7.749 0.007 . 1 . . . . 68 Gln H . 26771 1 279 . 1 1 28 28 GLN HA H 1 3.438 0.046 . 1 . . . . 68 Gln HA . 26771 1 280 . 1 1 28 28 GLN HB2 H 1 2.131 0.040 . 2 . . . . 68 Gln HB2 . 26771 1 281 . 1 1 28 28 GLN HB3 H 1 1.931 0.037 . 2 . . . . 68 Gln HB3 . 26771 1 282 . 1 1 28 28 GLN HG2 H 1 2.277 0.000 . 2 . . . . 68 Gln HG2 . 26771 1 283 . 1 1 28 28 GLN HG3 H 1 2.480 0.043 . 2 . . . . 68 Gln HG3 . 26771 1 284 . 1 1 28 28 GLN C C 13 178.094 0.000 . 1 . . . . 68 Gln C . 26771 1 285 . 1 1 28 28 GLN CA C 13 58.148 0.094 . 1 . . . . 68 Gln CA . 26771 1 286 . 1 1 28 28 GLN CB C 13 27.443 0.110 . 1 . . . . 68 Gln CB . 26771 1 287 . 1 1 28 28 GLN CG C 13 33.344 0.105 . 1 . . . . 68 Gln CG . 26771 1 288 . 1 1 28 28 GLN N N 15 116.141 0.034 . 1 . . . . 68 Gln N . 26771 1 289 . 1 1 29 29 ASP H H 1 7.056 0.006 . 1 . . . . 69 Asp H . 26771 1 290 . 1 1 29 29 ASP HA H 1 4.623 0.041 . 1 . . . . 69 Asp HA . 26771 1 291 . 1 1 29 29 ASP HB2 H 1 2.749 0.045 . 1 . . . . 69 Asp HB2 . 26771 1 292 . 1 1 29 29 ASP C C 13 177.313 0.000 . 1 . . . . 69 Asp C . 26771 1 293 . 1 1 29 29 ASP CA C 13 55.972 0.081 . 1 . . . . 69 Asp CA . 26771 1 294 . 1 1 29 29 ASP CB C 13 41.114 0.097 . 1 . . . . 69 Asp CB . 26771 1 295 . 1 1 29 29 ASP N N 15 119.356 0.027 . 1 . . . . 69 Asp N . 26771 1 296 . 1 1 30 30 VAL H H 1 7.041 0.005 . 1 . . . . 70 Val H . 26771 1 297 . 1 1 30 30 VAL HA H 1 4.651 0.040 . 1 . . . . 70 Val HA . 26771 1 298 . 1 1 30 30 VAL HB H 1 2.484 0.034 . 1 . . . . 70 Val HB . 26771 1 299 . 1 1 30 30 VAL HG11 H 1 0.724 0.052 . 2 . . . . 70 Val HG11 . 26771 1 300 . 1 1 30 30 VAL HG12 H 1 0.724 0.052 . 2 . . . . 70 Val HG12 . 26771 1 301 . 1 1 30 30 VAL HG13 H 1 0.724 0.052 . 2 . . . . 70 Val HG13 . 26771 1 302 . 1 1 30 30 VAL HG21 H 1 0.787 0.058 . 2 . . . . 70 Val HG21 . 26771 1 303 . 1 1 30 30 VAL HG22 H 1 0.787 0.058 . 2 . . . . 70 Val HG22 . 26771 1 304 . 1 1 30 30 VAL HG23 H 1 0.787 0.058 . 2 . . . . 70 Val HG23 . 26771 1 305 . 1 1 30 30 VAL C C 13 175.734 0.000 . 1 . . . . 70 Val C . 26771 1 306 . 1 1 30 30 VAL CA C 13 59.364 0.090 . 1 . . . . 70 Val CA . 26771 1 307 . 1 1 30 30 VAL CB C 13 30.259 0.117 . 1 . . . . 70 Val CB . 26771 1 308 . 1 1 30 30 VAL CG1 C 13 21.057 0.114 . 2 . . . . 70 Val CG1 . 26771 1 309 . 1 1 30 30 VAL CG2 C 13 19.463 0.052 . 2 . . . . 70 Val CG2 . 26771 1 310 . 1 1 30 30 VAL N N 15 110.321 0.043 . 1 . . . . 70 Val N . 26771 1 311 . 1 1 31 31 ASP H H 1 7.954 0.005 . 1 . . . . 71 Asp H . 26771 1 312 . 1 1 31 31 ASP HA H 1 4.416 0.040 . 1 . . . . 71 Asp HA . 26771 1 313 . 1 1 31 31 ASP HB2 H 1 3.078 0.036 . 2 . . . . 71 Asp HB2 . 26771 1 314 . 1 1 31 31 ASP HB3 H 1 2.577 0.039 . 2 . . . . 71 Asp HB3 . 26771 1 315 . 1 1 31 31 ASP C C 13 174.984 0.000 . 1 . . . . 71 Asp C . 26771 1 316 . 1 1 31 31 ASP CA C 13 56.051 0.087 . 1 . . . . 71 Asp CA . 26771 1 317 . 1 1 31 31 ASP CB C 13 39.229 0.077 . 1 . . . . 71 Asp CB . 26771 1 318 . 1 1 31 31 ASP N N 15 120.014 0.033 . 1 . . . . 71 Asp N . 26771 1 319 . 1 1 32 32 TRP H H 1 8.617 0.006 . 1 . . . . 72 Trp H . 26771 1 320 . 1 1 32 32 TRP HA H 1 3.120 0.037 . 1 . . . . 72 Trp HA . 26771 1 321 . 1 1 32 32 TRP HB2 H 1 3.238 0.041 . 1 . . . . 72 Trp HB2 . 26771 1 322 . 1 1 32 32 TRP HD1 H 1 7.132 0.009 . 1 . . . . 72 Trp HD1 . 26771 1 323 . 1 1 32 32 TRP HE1 H 1 10.054 0.000 . 1 . . . . 72 Trp HE1 . 26771 1 324 . 1 1 32 32 TRP C C 13 172.866 0.000 . 1 . . . . 72 Trp C . 26771 1 325 . 1 1 32 32 TRP CA C 13 59.326 0.088 . 1 . . . . 72 Trp CA . 26771 1 326 . 1 1 32 32 TRP CB C 13 24.182 0.109 . 1 . . . . 72 Trp CB . 26771 1 327 . 1 1 32 32 TRP CD1 C 13 126.360 0.000 . 1 . . . . 72 Trp CD1 . 26771 1 328 . 1 1 32 32 TRP N N 15 108.598 0.030 . 1 . . . . 72 Trp N . 26771 1 329 . 1 1 32 32 TRP NE1 N 15 128.477 0.000 . 1 . . . . 72 Trp NE1 . 26771 1 330 . 1 1 33 33 ASP H H 1 7.042 0.002 . 1 . . . . 73 Asp H . 26771 1 331 . 1 1 33 33 ASP HA H 1 4.770 0.056 . 1 . . . . 73 Asp HA . 26771 1 332 . 1 1 33 33 ASP HB2 H 1 3.035 0.040 . 2 . . . . 73 Asp HB2 . 26771 1 333 . 1 1 33 33 ASP HB3 H 1 2.572 0.041 . 2 . . . . 73 Asp HB3 . 26771 1 334 . 1 1 33 33 ASP C C 13 175.223 0.000 . 1 . . . . 73 Asp C . 26771 1 335 . 1 1 33 33 ASP CA C 13 52.966 0.100 . 1 . . . . 73 Asp CA . 26771 1 336 . 1 1 33 33 ASP CB C 13 41.790 0.084 . 1 . . . . 73 Asp CB . 26771 1 337 . 1 1 33 33 ASP N N 15 119.355 0.009 . 1 . . . . 73 Asp N . 26771 1 338 . 1 1 34 34 LEU H H 1 8.679 0.005 . 1 . . . . 74 Leu H . 26771 1 339 . 1 1 34 34 LEU HA H 1 3.944 0.042 . 1 . . . . 74 Leu HA . 26771 1 340 . 1 1 34 34 LEU HB2 H 1 2.004 0.040 . 2 . . . . 74 Leu HB2 . 26771 1 341 . 1 1 34 34 LEU HB3 H 1 1.355 0.044 . 2 . . . . 74 Leu HB3 . 26771 1 342 . 1 1 34 34 LEU HG H 1 1.011 0.050 . 1 . . . . 74 Leu HG . 26771 1 343 . 1 1 34 34 LEU HD11 H 1 1.733 0.058 . 2 . . . . 74 Leu HD11 . 26771 1 344 . 1 1 34 34 LEU HD12 H 1 1.733 0.058 . 2 . . . . 74 Leu HD12 . 26771 1 345 . 1 1 34 34 LEU HD13 H 1 1.733 0.058 . 2 . . . . 74 Leu HD13 . 26771 1 346 . 1 1 34 34 LEU HD21 H 1 1.143 0.053 . 2 . . . . 74 Leu HD21 . 26771 1 347 . 1 1 34 34 LEU HD22 H 1 1.143 0.053 . 2 . . . . 74 Leu HD22 . 26771 1 348 . 1 1 34 34 LEU HD23 H 1 1.143 0.053 . 2 . . . . 74 Leu HD23 . 26771 1 349 . 1 1 34 34 LEU C C 13 176.998 0.000 . 1 . . . . 74 Leu C . 26771 1 350 . 1 1 34 34 LEU CA C 13 58.388 0.078 . 1 . . . . 74 Leu CA . 26771 1 351 . 1 1 34 34 LEU CB C 13 42.604 0.123 . 1 . . . . 74 Leu CB . 26771 1 352 . 1 1 34 34 LEU CG C 13 26.278 0.017 . 1 . . . . 74 Leu CG . 26771 1 353 . 1 1 34 34 LEU CD2 C 13 24.537 0.076 . 1 . . . . 74 Leu CD2 . 26771 1 354 . 1 1 34 34 LEU N N 15 128.216 0.033 . 1 . . . . 74 Leu N . 26771 1 355 . 1 1 35 35 LYS H H 1 7.965 0.005 . 1 . . . . 75 Lys H . 26771 1 356 . 1 1 35 35 LYS HA H 1 4.269 0.046 . 1 . . . . 75 Lys HA . 26771 1 357 . 1 1 35 35 LYS HB2 H 1 1.979 0.047 . 1 . . . . 75 Lys HB2 . 26771 1 358 . 1 1 35 35 LYS HG2 H 1 1.385 0.060 . 1 . . . . 75 Lys HG2 . 26771 1 359 . 1 1 35 35 LYS C C 13 179.191 0.000 . 1 . . . . 75 Lys C . 26771 1 360 . 1 1 35 35 LYS CA C 13 59.767 0.123 . 1 . . . . 75 Lys CA . 26771 1 361 . 1 1 35 35 LYS CB C 13 31.631 0.079 . 1 . . . . 75 Lys CB . 26771 1 362 . 1 1 35 35 LYS CG C 13 24.886 0.249 . 1 . . . . 75 Lys CG . 26771 1 363 . 1 1 35 35 LYS CD C 13 28.544 0.011 . 1 . . . . 75 Lys CD . 26771 1 364 . 1 1 35 35 LYS N N 15 117.973 0.042 . 1 . . . . 75 Lys N . 26771 1 365 . 1 1 36 36 LYS H H 1 8.083 0.005 . 1 . . . . 76 Lys H . 26771 1 366 . 1 1 36 36 LYS HA H 1 4.110 0.043 . 1 . . . . 76 Lys HA . 26771 1 367 . 1 1 36 36 LYS HB2 H 1 1.834 0.051 . 1 . . . . 76 Lys HB2 . 26771 1 368 . 1 1 36 36 LYS HG2 H 1 1.547 0.046 . 2 . . . . 76 Lys HG2 . 26771 1 369 . 1 1 36 36 LYS HG3 H 1 1.478 0.054 . 2 . . . . 76 Lys HG3 . 26771 1 370 . 1 1 36 36 LYS HE2 H 1 2.942 0.051 . 1 . . . . 76 Lys HE2 . 26771 1 371 . 1 1 36 36 LYS C C 13 178.741 0.000 . 1 . . . . 76 Lys C . 26771 1 372 . 1 1 36 36 LYS CA C 13 58.984 0.089 . 1 . . . . 76 Lys CA . 26771 1 373 . 1 1 36 36 LYS CB C 13 32.314 0.124 . 1 . . . . 76 Lys CB . 26771 1 374 . 1 1 36 36 LYS CG C 13 25.464 0.211 . 1 . . . . 76 Lys CG . 26771 1 375 . 1 1 36 36 LYS CD C 13 29.346 0.000 . 1 . . . . 76 Lys CD . 26771 1 376 . 1 1 36 36 LYS CE C 13 41.755 0.192 . 1 . . . . 76 Lys CE . 26771 1 377 . 1 1 36 36 LYS N N 15 119.292 0.071 . 1 . . . . 76 Lys N . 26771 1 378 . 1 1 37 37 ALA H H 1 8.495 0.005 . 1 . . . . 77 Ala H . 26771 1 379 . 1 1 37 37 ALA HA H 1 3.766 0.040 . 1 . . . . 77 Ala HA . 26771 1 380 . 1 1 37 37 ALA HB1 H 1 1.209 0.069 . 1 . . . . 77 Ala HB1 . 26771 1 381 . 1 1 37 37 ALA HB2 H 1 1.209 0.069 . 1 . . . . 77 Ala HB2 . 26771 1 382 . 1 1 37 37 ALA HB3 H 1 1.209 0.069 . 1 . . . . 77 Ala HB3 . 26771 1 383 . 1 1 37 37 ALA C C 13 179.187 0.000 . 1 . . . . 77 Ala C . 26771 1 384 . 1 1 37 37 ALA CA C 13 54.955 0.100 . 1 . . . . 77 Ala CA . 26771 1 385 . 1 1 37 37 ALA CB C 13 18.507 0.118 . 1 . . . . 77 Ala CB . 26771 1 386 . 1 1 37 37 ALA N N 15 121.485 0.036 . 1 . . . . 77 Ala N . 26771 1 387 . 1 1 38 38 LEU H H 1 8.338 0.008 . 1 . . . . 78 Leu H . 26771 1 388 . 1 1 38 38 LEU HA H 1 4.053 0.045 . 1 . . . . 78 Leu HA . 26771 1 389 . 1 1 38 38 LEU HB2 H 1 2.177 0.037 . 2 . . . . 78 Leu HB2 . 26771 1 390 . 1 1 38 38 LEU HB3 H 1 1.586 0.047 . 2 . . . . 78 Leu HB3 . 26771 1 391 . 1 1 38 38 LEU HG H 1 0.535 0.069 . 1 . . . . 78 Leu HG . 26771 1 392 . 1 1 38 38 LEU HD11 H 1 0.958 0.051 . 2 . . . . 78 Leu HD11 . 26771 1 393 . 1 1 38 38 LEU HD12 H 1 0.958 0.051 . 2 . . . . 78 Leu HD12 . 26771 1 394 . 1 1 38 38 LEU HD13 H 1 0.958 0.051 . 2 . . . . 78 Leu HD13 . 26771 1 395 . 1 1 38 38 LEU HD21 H 1 1.375 0.048 . 2 . . . . 78 Leu HD21 . 26771 1 396 . 1 1 38 38 LEU HD22 H 1 1.375 0.048 . 2 . . . . 78 Leu HD22 . 26771 1 397 . 1 1 38 38 LEU HD23 H 1 1.375 0.048 . 2 . . . . 78 Leu HD23 . 26771 1 398 . 1 1 38 38 LEU C C 13 178.096 0.000 . 1 . . . . 78 Leu C . 26771 1 399 . 1 1 38 38 LEU CA C 13 58.069 0.224 . 1 . . . . 78 Leu CA . 26771 1 400 . 1 1 38 38 LEU CB C 13 41.181 0.042 . 1 . . . . 78 Leu CB . 26771 1 401 . 1 1 38 38 LEU CG C 13 23.800 0.048 . 1 . . . . 78 Leu CG . 26771 1 402 . 1 1 38 38 LEU CD1 C 13 25.902 0.094 . 2 . . . . 78 Leu CD1 . 26771 1 403 . 1 1 38 38 LEU CD2 C 13 19.072 0.108 . 2 . . . . 78 Leu CD2 . 26771 1 404 . 1 1 38 38 LEU N N 15 119.286 0.039 . 1 . . . . 78 Leu N . 26771 1 405 . 1 1 39 39 ASP H H 1 8.214 0.007 . 1 . . . . 79 Asp H . 26771 1 406 . 1 1 39 39 ASP HA H 1 4.530 0.042 . 1 . . . . 79 Asp HA . 26771 1 407 . 1 1 39 39 ASP HB2 H 1 2.677 0.039 . 2 . . . . 79 Asp HB2 . 26771 1 408 . 1 1 39 39 ASP HB3 H 1 2.937 0.041 . 2 . . . . 79 Asp HB3 . 26771 1 409 . 1 1 39 39 ASP C C 13 180.502 0.000 . 1 . . . . 79 Asp C . 26771 1 410 . 1 1 39 39 ASP CA C 13 57.419 0.156 . 1 . . . . 79 Asp CA . 26771 1 411 . 1 1 39 39 ASP CB C 13 40.011 0.056 . 1 . . . . 79 Asp CB . 26771 1 412 . 1 1 39 39 ASP N N 15 119.711 0.073 . 1 . . . . 79 Asp N . 26771 1 413 . 1 1 40 40 VAL H H 1 8.394 0.008 . 1 . . . . 80 Val H . 26771 1 414 . 1 1 40 40 VAL HA H 1 3.737 0.045 . 1 . . . . 80 Val HA . 26771 1 415 . 1 1 40 40 VAL HB H 1 2.246 0.064 . 1 . . . . 80 Val HB . 26771 1 416 . 1 1 40 40 VAL HG11 H 1 1.039 0.055 . 2 . . . . 80 Val HG11 . 26771 1 417 . 1 1 40 40 VAL HG12 H 1 1.039 0.055 . 2 . . . . 80 Val HG12 . 26771 1 418 . 1 1 40 40 VAL HG13 H 1 1.039 0.055 . 2 . . . . 80 Val HG13 . 26771 1 419 . 1 1 40 40 VAL HG21 H 1 0.975 0.048 . 2 . . . . 80 Val HG21 . 26771 1 420 . 1 1 40 40 VAL HG22 H 1 0.975 0.048 . 2 . . . . 80 Val HG22 . 26771 1 421 . 1 1 40 40 VAL HG23 H 1 0.975 0.048 . 2 . . . . 80 Val HG23 . 26771 1 422 . 1 1 40 40 VAL C C 13 178.659 0.000 . 1 . . . . 80 Val C . 26771 1 423 . 1 1 40 40 VAL CA C 13 66.076 0.104 . 1 . . . . 80 Val CA . 26771 1 424 . 1 1 40 40 VAL CB C 13 31.494 0.129 . 1 . . . . 80 Val CB . 26771 1 425 . 1 1 40 40 VAL CG1 C 13 22.676 0.076 . 2 . . . . 80 Val CG1 . 26771 1 426 . 1 1 40 40 VAL CG2 C 13 20.870 0.022 . 2 . . . . 80 Val CG2 . 26771 1 427 . 1 1 40 40 VAL N N 15 121.302 0.047 . 1 . . . . 80 Val N . 26771 1 428 . 1 1 41 41 PHE H H 1 8.439 0.006 . 1 . . . . 81 Phe H . 26771 1 429 . 1 1 41 41 PHE HA H 1 4.162 0.057 . 1 . . . . 81 Phe HA . 26771 1 430 . 1 1 41 41 PHE HB2 H 1 3.201 0.057 . 2 . . . . 81 Phe HB2 . 26771 1 431 . 1 1 41 41 PHE HB3 H 1 2.953 0.070 . 2 . . . . 81 Phe HB3 . 26771 1 432 . 1 1 41 41 PHE HD1 H 1 6.455 0.000 . 1 . . . . 81 Phe HD1 . 26771 1 433 . 1 1 41 41 PHE HD2 H 1 6.455 0.000 . 1 . . . . 81 Phe HD2 . 26771 1 434 . 1 1 41 41 PHE HE1 H 1 7.104 0.013 . 1 . . . . 81 Phe HE1 . 26771 1 435 . 1 1 41 41 PHE HE2 H 1 7.104 0.013 . 1 . . . . 81 Phe HE2 . 26771 1 436 . 1 1 41 41 PHE C C 13 177.371 0.000 . 1 . . . . 81 Phe C . 26771 1 437 . 1 1 41 41 PHE CA C 13 61.818 0.106 . 1 . . . . 81 Phe CA . 26771 1 438 . 1 1 41 41 PHE CB C 13 39.752 0.141 . 1 . . . . 81 Phe CB . 26771 1 439 . 1 1 41 41 PHE CD1 C 13 131.942 0.000 . 1 . . . . 81 Phe CD1 . 26771 1 440 . 1 1 41 41 PHE CD2 C 13 131.942 0.000 . 1 . . . . 81 Phe CD2 . 26771 1 441 . 1 1 41 41 PHE CE1 C 13 131.453 0.006 . 1 . . . . 81 Phe CE1 . 26771 1 442 . 1 1 41 41 PHE CE2 C 13 131.453 0.006 . 1 . . . . 81 Phe CE2 . 26771 1 443 . 1 1 41 41 PHE N N 15 121.772 0.039 . 1 . . . . 81 Phe N . 26771 1 444 . 1 1 42 42 TYR H H 1 8.733 0.006 . 1 . . . . 82 Tyr H . 26771 1 445 . 1 1 42 42 TYR HA H 1 4.228 0.043 . 1 . . . . 82 Tyr HA . 26771 1 446 . 1 1 42 42 TYR HB2 H 1 3.172 0.044 . 2 . . . . 82 Tyr HB2 . 26771 1 447 . 1 1 42 42 TYR HB3 H 1 2.906 0.040 . 2 . . . . 82 Tyr HB3 . 26771 1 448 . 1 1 42 42 TYR HD1 H 1 7.194 0.002 . 1 . . . . 82 Tyr HD1 . 26771 1 449 . 1 1 42 42 TYR HD2 H 1 7.194 0.002 . 1 . . . . 82 Tyr HD2 . 26771 1 450 . 1 1 42 42 TYR HE1 H 1 6.788 0.028 . 1 . . . . 82 Tyr HE1 . 26771 1 451 . 1 1 42 42 TYR HE2 H 1 6.788 0.028 . 1 . . . . 82 Tyr HE2 . 26771 1 452 . 1 1 42 42 TYR C C 13 177.266 0.000 . 1 . . . . 82 Tyr C . 26771 1 453 . 1 1 42 42 TYR CA C 13 60.350 0.113 . 1 . . . . 82 Tyr CA . 26771 1 454 . 1 1 42 42 TYR CB C 13 37.491 0.048 . 1 . . . . 82 Tyr CB . 26771 1 455 . 1 1 42 42 TYR CD1 C 13 43.737 0.000 . 1 . . . . 82 Tyr CD1 . 26771 1 456 . 1 1 42 42 TYR CD2 C 13 43.737 0.000 . 1 . . . . 82 Tyr CD2 . 26771 1 457 . 1 1 42 42 TYR CE1 C 13 129.319 0.000 . 1 . . . . 82 Tyr CE1 . 26771 1 458 . 1 1 42 42 TYR CE2 C 13 129.319 0.000 . 1 . . . . 82 Tyr CE2 . 26771 1 459 . 1 1 42 42 TYR N N 15 114.538 0.041 . 1 . . . . 82 Tyr N . 26771 1 460 . 1 1 43 43 GLY H H 1 7.888 0.009 . 1 . . . . 83 Gly H . 26771 1 461 . 1 1 43 43 GLY HA2 H 1 4.191 0.050 . 2 . . . . 83 Gly HA2 . 26771 1 462 . 1 1 43 43 GLY HA3 H 1 3.913 0.046 . 2 . . . . 83 Gly HA3 . 26771 1 463 . 1 1 43 43 GLY C C 13 174.458 0.000 . 1 . . . . 83 Gly C . 26771 1 464 . 1 1 43 43 GLY CA C 13 45.532 0.119 . 1 . . . . 83 Gly CA . 26771 1 465 . 1 1 43 43 GLY N N 15 107.491 0.166 . 1 . . . . 83 Gly N . 26771 1 466 . 1 1 44 44 SER H H 1 7.907 0.007 . 1 . . . . 84 Ser H . 26771 1 467 . 1 1 44 44 SER HA H 1 4.583 0.048 . 1 . . . . 84 Ser HA . 26771 1 468 . 1 1 44 44 SER HB2 H 1 3.971 0.000 . 1 . . . . 84 Ser HB2 . 26771 1 469 . 1 1 44 44 SER C C 13 175.770 0.000 . 1 . . . . 84 Ser C . 26771 1 470 . 1 1 44 44 SER CA C 13 58.080 0.193 . 1 . . . . 84 Ser CA . 26771 1 471 . 1 1 44 44 SER CB C 13 64.250 0.036 . 1 . . . . 84 Ser CB . 26771 1 472 . 1 1 44 44 SER N N 15 115.165 0.078 . 1 . . . . 84 Ser N . 26771 1 473 . 1 1 45 45 GLU H H 1 8.948 0.006 . 1 . . . . 85 Glu H . 26771 1 474 . 1 1 45 45 GLU HA H 1 4.094 0.000 . 1 . . . . 85 Glu HA . 26771 1 475 . 1 1 45 45 GLU C C 13 177.348 0.000 . 1 . . . . 85 Glu C . 26771 1 476 . 1 1 45 45 GLU CA C 13 58.037 0.109 . 1 . . . . 85 Glu CA . 26771 1 477 . 1 1 45 45 GLU CB C 13 29.183 0.008 . 1 . . . . 85 Glu CB . 26771 1 478 . 1 1 45 45 GLU CG C 13 36.198 0.000 . 1 . . . . 85 Glu CG . 26771 1 479 . 1 1 45 45 GLU N N 15 125.710 0.044 . 1 . . . . 85 Glu N . 26771 1 480 . 1 1 46 46 ALA H H 1 8.135 0.006 . 1 . . . . 86 Ala H . 26771 1 481 . 1 1 46 46 ALA HA H 1 4.105 0.050 . 1 . . . . 86 Ala HA . 26771 1 482 . 1 1 46 46 ALA HB1 H 1 1.132 0.078 . 1 . . . . 86 Ala HB1 . 26771 1 483 . 1 1 46 46 ALA HB2 H 1 1.132 0.078 . 1 . . . . 86 Ala HB2 . 26771 1 484 . 1 1 46 46 ALA HB3 H 1 1.132 0.078 . 1 . . . . 86 Ala HB3 . 26771 1 485 . 1 1 46 46 ALA C C 13 178.574 0.000 . 1 . . . . 86 Ala C . 26771 1 486 . 1 1 46 46 ALA CA C 13 53.505 0.179 . 1 . . . . 86 Ala CA . 26771 1 487 . 1 1 46 46 ALA CB C 13 18.133 0.129 . 1 . . . . 86 Ala CB . 26771 1 488 . 1 1 46 46 ALA N N 15 122.066 0.039 . 1 . . . . 86 Ala N . 26771 1 489 . 1 1 47 47 PHE H H 1 7.536 0.006 . 1 . . . . 87 Phe H . 26771 1 490 . 1 1 47 47 PHE HA H 1 3.748 0.000 . 1 . . . . 87 Phe HA . 26771 1 491 . 1 1 47 47 PHE HB2 H 1 2.765 0.058 . 1 . . . . 87 Phe HB2 . 26771 1 492 . 1 1 47 47 PHE HD1 H 1 7.377 0.036 . 1 . . . . 87 Phe HD1 . 26771 1 493 . 1 1 47 47 PHE HD2 H 1 7.377 0.036 . 1 . . . . 87 Phe HD2 . 26771 1 494 . 1 1 47 47 PHE HE1 H 1 6.831 0.000 . 1 . . . . 87 Phe HE1 . 26771 1 495 . 1 1 47 47 PHE HE2 H 1 6.831 0.000 . 1 . . . . 87 Phe HE2 . 26771 1 496 . 1 1 47 47 PHE C C 13 175.719 0.000 . 1 . . . . 87 Phe C . 26771 1 497 . 1 1 47 47 PHE CA C 13 57.747 0.119 . 1 . . . . 87 Phe CA . 26771 1 498 . 1 1 47 47 PHE CB C 13 38.900 0.088 . 1 . . . . 87 Phe CB . 26771 1 499 . 1 1 47 47 PHE CD1 C 13 131.180 0.000 . 1 . . . . 87 Phe CD1 . 26771 1 500 . 1 1 47 47 PHE CD2 C 13 131.180 0.000 . 1 . . . . 87 Phe CD2 . 26771 1 501 . 1 1 47 47 PHE N N 15 116.711 0.044 . 1 . . . . 87 Phe N . 26771 1 502 . 1 1 48 48 ALA H H 1 7.697 0.006 . 1 . . . . 88 Ala H . 26771 1 503 . 1 1 48 48 ALA HA H 1 3.999 0.056 . 1 . . . . 88 Ala HA . 26771 1 504 . 1 1 48 48 ALA HB1 H 1 1.418 0.036 . 1 . . . . 88 Ala HB1 . 26771 1 505 . 1 1 48 48 ALA HB2 H 1 1.418 0.036 . 1 . . . . 88 Ala HB2 . 26771 1 506 . 1 1 48 48 ALA HB3 H 1 1.418 0.036 . 1 . . . . 88 Ala HB3 . 26771 1 507 . 1 1 48 48 ALA C C 13 179.199 0.000 . 1 . . . . 88 Ala C . 26771 1 508 . 1 1 48 48 ALA CA C 13 54.389 0.100 . 1 . . . . 88 Ala CA . 26771 1 509 . 1 1 48 48 ALA CB C 13 18.725 0.153 . 1 . . . . 88 Ala CB . 26771 1 510 . 1 1 48 48 ALA N N 15 123.476 0.050 . 1 . . . . 88 Ala N . 26771 1 511 . 1 1 49 49 GLU H H 1 8.383 0.005 . 1 . . . . 89 Glu H . 26771 1 512 . 1 1 49 49 GLU HA H 1 4.128 0.052 . 1 . . . . 89 Glu HA . 26771 1 513 . 1 1 49 49 GLU HB2 H 1 2.024 0.048 . 2 . . . . 89 Glu HB2 . 26771 1 514 . 1 1 49 49 GLU HB3 H 1 2.236 0.060 . 2 . . . . 89 Glu HB3 . 26771 1 515 . 1 1 49 49 GLU C C 13 177.723 0.000 . 1 . . . . 89 Glu C . 26771 1 516 . 1 1 49 49 GLU CA C 13 57.904 0.213 . 1 . . . . 89 Glu CA . 26771 1 517 . 1 1 49 49 GLU CB C 13 29.255 0.133 . 1 . . . . 89 Glu CB . 26771 1 518 . 1 1 49 49 GLU CG C 13 36.244 0.000 . 1 . . . . 89 Glu CG . 26771 1 519 . 1 1 49 49 GLU N N 15 118.668 0.044 . 1 . . . . 89 Glu N . 26771 1 520 . 1 1 50 50 ALA H H 1 8.023 0.006 . 1 . . . . 90 Ala H . 26771 1 521 . 1 1 50 50 ALA HA H 1 4.232 0.049 . 1 . . . . 90 Ala HA . 26771 1 522 . 1 1 50 50 ALA HB1 H 1 1.411 0.059 . 1 . . . . 90 Ala HB1 . 26771 1 523 . 1 1 50 50 ALA HB2 H 1 1.411 0.059 . 1 . . . . 90 Ala HB2 . 26771 1 524 . 1 1 50 50 ALA HB3 H 1 1.411 0.059 . 1 . . . . 90 Ala HB3 . 26771 1 525 . 1 1 50 50 ALA C C 13 179.049 0.000 . 1 . . . . 90 Ala C . 26771 1 526 . 1 1 50 50 ALA CA C 13 53.461 0.171 . 1 . . . . 90 Ala CA . 26771 1 527 . 1 1 50 50 ALA CB C 13 18.386 0.002 . 1 . . . . 90 Ala CB . 26771 1 528 . 1 1 50 50 ALA N N 15 123.542 0.042 . 1 . . . . 90 Ala N . 26771 1 529 . 1 1 51 51 ARG H H 1 8.115 0.006 . 1 . . . . 91 Arg H . 26771 1 530 . 1 1 51 51 ARG HA H 1 4.234 0.048 . 1 . . . . 91 Arg HA . 26771 1 531 . 1 1 51 51 ARG HB2 H 1 1.738 0.053 . 1 . . . . 91 Arg HB2 . 26771 1 532 . 1 1 51 51 ARG HD2 H 1 3.131 0.052 . 1 . . . . 91 Arg HD2 . 26771 1 533 . 1 1 51 51 ARG C C 13 177.305 0.000 . 1 . . . . 91 Arg C . 26771 1 534 . 1 1 51 51 ARG CA C 13 57.088 0.084 . 1 . . . . 91 Arg CA . 26771 1 535 . 1 1 51 51 ARG CB C 13 30.178 0.058 . 1 . . . . 91 Arg CB . 26771 1 536 . 1 1 51 51 ARG CD C 13 43.337 0.091 . 1 . . . . 91 Arg CD . 26771 1 537 . 1 1 51 51 ARG N N 15 118.438 0.036 . 1 . . . . 91 Arg N . 26771 1 538 . 1 1 52 52 SER H H 1 8.034 0.006 . 1 . . . . 92 Ser H . 26771 1 539 . 1 1 52 52 SER HA H 1 4.349 0.047 . 1 . . . . 92 Ser HA . 26771 1 540 . 1 1 52 52 SER HB2 H 1 3.918 0.050 . 1 . . . . 92 Ser HB2 . 26771 1 541 . 1 1 52 52 SER C C 13 174.919 0.000 . 1 . . . . 92 Ser C . 26771 1 542 . 1 1 52 52 SER CA C 13 59.220 0.180 . 1 . . . . 92 Ser CA . 26771 1 543 . 1 1 52 52 SER CB C 13 63.237 0.116 . 1 . . . . 92 Ser CB . 26771 1 544 . 1 1 52 52 SER N N 15 115.735 0.034 . 1 . . . . 92 Ser N . 26771 1 545 . 1 1 53 53 ALA H H 1 8.113 0.006 . 1 . . . . 93 Ala H . 26771 1 546 . 1 1 53 53 ALA HA H 1 4.164 0.000 . 1 . . . . 93 Ala HA . 26771 1 547 . 1 1 53 53 ALA HB1 H 1 1.410 0.059 . 1 . . . . 93 Ala HB1 . 26771 1 548 . 1 1 53 53 ALA HB2 H 1 1.410 0.059 . 1 . . . . 93 Ala HB2 . 26771 1 549 . 1 1 53 53 ALA HB3 H 1 1.410 0.059 . 1 . . . . 93 Ala HB3 . 26771 1 550 . 1 1 53 53 ALA C C 13 178.106 0.000 . 1 . . . . 93 Ala C . 26771 1 551 . 1 1 53 53 ALA CA C 13 53.066 0.125 . 1 . . . . 93 Ala CA . 26771 1 552 . 1 1 53 53 ALA CB C 13 18.535 0.065 . 1 . . . . 93 Ala CB . 26771 1 553 . 1 1 53 53 ALA N N 15 124.861 0.089 . 1 . . . . 93 Ala N . 26771 1 554 . 1 1 54 54 ALA H H 1 7.977 0.007 . 1 . . . . 94 Ala H . 26771 1 555 . 1 1 54 54 ALA HA H 1 4.287 0.045 . 1 . . . . 94 Ala HA . 26771 1 556 . 1 1 54 54 ALA HB1 H 1 1.392 0.042 . 1 . . . . 94 Ala HB1 . 26771 1 557 . 1 1 54 54 ALA HB2 H 1 1.392 0.042 . 1 . . . . 94 Ala HB2 . 26771 1 558 . 1 1 54 54 ALA HB3 H 1 1.392 0.042 . 1 . . . . 94 Ala HB3 . 26771 1 559 . 1 1 54 54 ALA C C 13 178.198 0.000 . 1 . . . . 94 Ala C . 26771 1 560 . 1 1 54 54 ALA CA C 13 52.789 0.167 . 1 . . . . 94 Ala CA . 26771 1 561 . 1 1 54 54 ALA CB C 13 18.731 0.052 . 1 . . . . 94 Ala CB . 26771 1 562 . 1 1 54 54 ALA N N 15 122.020 0.044 . 1 . . . . 94 Ala N . 26771 1 563 . 1 1 55 55 VAL H H 1 7.877 0.006 . 1 . . . . 95 Val H . 26771 1 564 . 1 1 55 55 VAL HA H 1 4.117 0.053 . 1 . . . . 95 Val HA . 26771 1 565 . 1 1 55 55 VAL HB H 1 2.121 0.042 . 1 . . . . 95 Val HB . 26771 1 566 . 1 1 55 55 VAL HG11 H 1 0.957 0.041 . 1 . . . . 95 Val HG11 . 26771 1 567 . 1 1 55 55 VAL HG12 H 1 0.957 0.041 . 1 . . . . 95 Val HG12 . 26771 1 568 . 1 1 55 55 VAL HG13 H 1 0.957 0.041 . 1 . . . . 95 Val HG13 . 26771 1 569 . 1 1 55 55 VAL C C 13 176.627 0.000 . 1 . . . . 95 Val C . 26771 1 570 . 1 1 55 55 VAL CA C 13 62.509 0.157 . 1 . . . . 95 Val CA . 26771 1 571 . 1 1 55 55 VAL CB C 13 32.216 0.111 . 1 . . . . 95 Val CB . 26771 1 572 . 1 1 55 55 VAL CG1 C 13 20.713 0.184 . 1 . . . . 95 Val CG1 . 26771 1 573 . 1 1 55 55 VAL N N 15 118.255 0.047 . 1 . . . . 95 Val N . 26771 1 574 . 1 1 56 56 MET H H 1 8.311 0.006 . 1 . . . . 96 Met H . 26771 1 575 . 1 1 56 56 MET HA H 1 4.491 0.051 . 1 . . . . 96 Met HA . 26771 1 576 . 1 1 56 56 MET HB2 H 1 2.597 0.048 . 2 . . . . 96 Met HB2 . 26771 1 577 . 1 1 56 56 MET HB3 H 1 2.077 0.045 . 2 . . . . 96 Met HB3 . 26771 1 578 . 1 1 56 56 MET C C 13 176.886 0.000 . 1 . . . . 96 Met C . 26771 1 579 . 1 1 56 56 MET CA C 13 55.628 0.110 . 1 . . . . 96 Met CA . 26771 1 580 . 1 1 56 56 MET CB C 13 32.406 0.134 . 1 . . . . 96 Met CB . 26771 1 581 . 1 1 56 56 MET N N 15 123.055 0.034 . 1 . . . . 96 Met N . 26771 1 582 . 1 1 57 57 GLY H H 1 8.329 0.006 . 1 . . . . 97 Gly H . 26771 1 583 . 1 1 57 57 GLY HA2 H 1 3.953 0.045 . 1 . . . . 97 Gly HA2 . 26771 1 584 . 1 1 57 57 GLY C C 13 173.677 0.000 . 1 . . . . 97 Gly C . 26771 1 585 . 1 1 57 57 GLY CA C 13 45.090 0.089 . 1 . . . . 97 Gly CA . 26771 1 586 . 1 1 57 57 GLY N N 15 109.926 0.035 . 1 . . . . 97 Gly N . 26771 1 587 . 1 1 58 58 ALA H H 1 8.107 0.006 . 1 . . . . 98 Ala H . 26771 1 588 . 1 1 58 58 ALA HA H 1 4.414 0.046 . 1 . . . . 98 Ala HA . 26771 1 589 . 1 1 58 58 ALA HB1 H 1 1.434 0.043 . 1 . . . . 98 Ala HB1 . 26771 1 590 . 1 1 58 58 ALA HB2 H 1 1.434 0.043 . 1 . . . . 98 Ala HB2 . 26771 1 591 . 1 1 58 58 ALA HB3 H 1 1.434 0.043 . 1 . . . . 98 Ala HB3 . 26771 1 592 . 1 1 58 58 ALA C C 13 177.727 0.000 . 1 . . . . 98 Ala C . 26771 1 593 . 1 1 58 58 ALA CA C 13 52.314 0.104 . 1 . . . . 98 Ala CA . 26771 1 594 . 1 1 58 58 ALA CB C 13 19.276 0.076 . 1 . . . . 98 Ala CB . 26771 1 595 . 1 1 58 58 ALA N N 15 123.693 0.037 . 1 . . . . 98 Ala N . 26771 1 596 . 1 1 59 59 SER H H 1 8.361 0.006 . 1 . . . . 99 Ser H . 26771 1 597 . 1 1 59 59 SER HA H 1 4.527 0.045 . 1 . . . . 99 Ser HA . 26771 1 598 . 1 1 59 59 SER HB2 H 1 3.906 0.045 . 1 . . . . 99 Ser HB2 . 26771 1 599 . 1 1 59 59 SER C C 13 173.628 0.000 . 1 . . . . 99 Ser C . 26771 1 600 . 1 1 59 59 SER CA C 13 58.129 0.088 . 1 . . . . 99 Ser CA . 26771 1 601 . 1 1 59 59 SER CB C 13 63.730 0.100 . 1 . . . . 99 Ser CB . 26771 1 602 . 1 1 59 59 SER N N 15 115.698 0.030 . 1 . . . . 99 Ser N . 26771 1 603 . 1 1 60 60 SER H H 1 7.985 0.007 . 1 . . . . 100 Ser H . 26771 1 604 . 1 1 60 60 SER HB2 H 1 4.236 0.021 . 2 . . . . 100 Ser HB2 . 26771 1 605 . 1 1 60 60 SER HB3 H 1 3.024 0.000 . 2 . . . . 100 Ser HB3 . 26771 1 606 . 1 1 60 60 SER CA C 13 59.854 0.021 . 1 . . . . 100 Ser CA . 26771 1 607 . 1 1 60 60 SER CB C 13 64.641 0.079 . 1 . . . . 100 Ser CB . 26771 1 608 . 1 1 60 60 SER N N 15 123.094 0.044 . 1 . . . . 100 Ser N . 26771 1 stop_ save_