data_52529 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52529 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments for ubiquitin with K27M mutation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-27 _Entry.Accession_date 2024-06-27 _Entry.Last_release_date 2024-06-27 _Entry.Original_release_date 2024-06-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Entry contains 1H, 13C, and 15N resonance assignments of the backbone and partialy side chains for ubiquitin with K27M mutation' _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 Colin Gardiner . E. . 0009-0006-9759-3181 52529 2 Bryan Wentz . G. . 0009-0003-8908-6815 52529 3 David Fushman . . . 0000-0002-6634-8056 52529 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Fushman Lab, Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization' . 52529 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52529 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 212 52529 '15N chemical shifts' 72 52529 '1H chemical shifts' 407 52529 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-06-28 . original BMRB . 52529 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52529 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N chemical shift assignments for ubiquitin with K27M mutation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Colin Gardiner . E. . . 52529 1 2 Bryan Wentz . G. . . 52529 1 3 David Fushman . . . . 52529 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID K27M 52529 1 Lysine-27 52529 1 mutation 52529 1 ubiquitin 52529 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52529 _Assembly.ID 1 _Assembly.Name 'K27M ubiquitin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8567.86 _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 'K27M ubiquitin' 1 $entity_1 . . yes native no no . . . 52529 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1D3Z . . 'solution NMR' . Wildtype . 52529 1 yes PDB 1UBQ . . X-ray 1.8 Wildtype . 52529 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signaling protein' 52529 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52529 _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 ; MQIFVKTLTGKTITLEVEPS DTIENVMAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Ubiquitin with K27M mutation' _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation K27M _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8567.86 _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 UNP P0CG47 . 'Human Ubiquitin/UBB_Human' . . . . . . . . . . . . . . 52529 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signaling protein' 52529 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52529 1 2 . GLN . 52529 1 3 . ILE . 52529 1 4 . PHE . 52529 1 5 . VAL . 52529 1 6 . LYS . 52529 1 7 . THR . 52529 1 8 . LEU . 52529 1 9 . THR . 52529 1 10 . GLY . 52529 1 11 . LYS . 52529 1 12 . THR . 52529 1 13 . ILE . 52529 1 14 . THR . 52529 1 15 . LEU . 52529 1 16 . GLU . 52529 1 17 . VAL . 52529 1 18 . GLU . 52529 1 19 . PRO . 52529 1 20 . SER . 52529 1 21 . ASP . 52529 1 22 . THR . 52529 1 23 . ILE . 52529 1 24 . GLU . 52529 1 25 . ASN . 52529 1 26 . VAL . 52529 1 27 . MET . 52529 1 28 . ALA . 52529 1 29 . LYS . 52529 1 30 . ILE . 52529 1 31 . GLN . 52529 1 32 . ASP . 52529 1 33 . LYS . 52529 1 34 . GLU . 52529 1 35 . GLY . 52529 1 36 . ILE . 52529 1 37 . PRO . 52529 1 38 . PRO . 52529 1 39 . ASP . 52529 1 40 . GLN . 52529 1 41 . GLN . 52529 1 42 . ARG . 52529 1 43 . LEU . 52529 1 44 . ILE . 52529 1 45 . PHE . 52529 1 46 . ALA . 52529 1 47 . GLY . 52529 1 48 . LYS . 52529 1 49 . GLN . 52529 1 50 . LEU . 52529 1 51 . GLU . 52529 1 52 . ASP . 52529 1 53 . GLY . 52529 1 54 . ARG . 52529 1 55 . THR . 52529 1 56 . LEU . 52529 1 57 . SER . 52529 1 58 . ASP . 52529 1 59 . TYR . 52529 1 60 . ASN . 52529 1 61 . ILE . 52529 1 62 . GLN . 52529 1 63 . LYS . 52529 1 64 . GLU . 52529 1 65 . SER . 52529 1 66 . THR . 52529 1 67 . LEU . 52529 1 68 . HIS . 52529 1 69 . LEU . 52529 1 70 . VAL . 52529 1 71 . LEU . 52529 1 72 . ARG . 52529 1 73 . LEU . 52529 1 74 . ARG . 52529 1 75 . GLY . 52529 1 76 . GLY . 52529 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52529 1 . GLN 2 2 52529 1 . ILE 3 3 52529 1 . PHE 4 4 52529 1 . VAL 5 5 52529 1 . LYS 6 6 52529 1 . THR 7 7 52529 1 . LEU 8 8 52529 1 . THR 9 9 52529 1 . GLY 10 10 52529 1 . LYS 11 11 52529 1 . THR 12 12 52529 1 . ILE 13 13 52529 1 . THR 14 14 52529 1 . LEU 15 15 52529 1 . GLU 16 16 52529 1 . VAL 17 17 52529 1 . GLU 18 18 52529 1 . PRO 19 19 52529 1 . SER 20 20 52529 1 . ASP 21 21 52529 1 . THR 22 22 52529 1 . ILE 23 23 52529 1 . GLU 24 24 52529 1 . ASN 25 25 52529 1 . VAL 26 26 52529 1 . MET 27 27 52529 1 . ALA 28 28 52529 1 . LYS 29 29 52529 1 . ILE 30 30 52529 1 . GLN 31 31 52529 1 . ASP 32 32 52529 1 . LYS 33 33 52529 1 . GLU 34 34 52529 1 . GLY 35 35 52529 1 . ILE 36 36 52529 1 . PRO 37 37 52529 1 . PRO 38 38 52529 1 . ASP 39 39 52529 1 . GLN 40 40 52529 1 . GLN 41 41 52529 1 . ARG 42 42 52529 1 . LEU 43 43 52529 1 . ILE 44 44 52529 1 . PHE 45 45 52529 1 . ALA 46 46 52529 1 . GLY 47 47 52529 1 . LYS 48 48 52529 1 . GLN 49 49 52529 1 . LEU 50 50 52529 1 . GLU 51 51 52529 1 . ASP 52 52 52529 1 . GLY 53 53 52529 1 . ARG 54 54 52529 1 . THR 55 55 52529 1 . LEU 56 56 52529 1 . SER 57 57 52529 1 . ASP 58 58 52529 1 . TYR 59 59 52529 1 . ASN 60 60 52529 1 . ILE 61 61 52529 1 . GLN 62 62 52529 1 . LYS 63 63 52529 1 . GLU 64 64 52529 1 . SER 65 65 52529 1 . THR 66 66 52529 1 . LEU 67 67 52529 1 . HIS 68 68 52529 1 . LEU 69 69 52529 1 . VAL 70 70 52529 1 . LEU 71 71 52529 1 . ARG 72 72 52529 1 . LEU 73 73 52529 1 . ARG 74 74 52529 1 . GLY 75 75 52529 1 . GLY 76 76 52529 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 52529 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . K27M . . . . . . . . . UBB . 52529 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 52529 _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(DE3) pJY2' . . plasmid . . pET3a . . . 52529 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52529 _Sample.ID 1 _Sample.Name '13C 15N K27M' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Uniformly 13C and 15N labeled K27M ubiquitin' _Sample.Aggregate_sample_number 1 _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52529 1 2 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 52529 1 3 'K27M Ubiquitin' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52529 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52529 _Sample.ID 2 _Sample.Name '15N K27M' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Uniformly 15N labeled K27M ubiquitin' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52529 2 2 'K27M Ubiquitin' '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52529 2 3 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 52529 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52529 _Sample_condition_list.ID 1 _Sample_condition_list.Name Conditions _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 6.8 . pH 52529 1 pressure 1 . atm 52529 1 temperature 300.5 . K 52529 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52529 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version '1.470 powered by Sparky 3.190' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52529 1 'peak picking' . 52529 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52529 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.07 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data collection' . 52529 2 'processing of raw NMR data' . 52529 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52529 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Ultrashield 600 MHz' _NMR_spectrometer.Details 'Bruker 600 MHz spectrometer equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52529 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52529 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52529 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52529 1 4 '3D 1H-15N TOCSY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52529 1 5 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52529 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 52529 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'K27M Ubiquitin' _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 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . 'Bruker correction' 2.64 52529 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52529 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 52529 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 52529 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name K27M _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 2 '3D HNCACB' . . . 52529 1 3 '3D HNCO' . . . 52529 1 4 '3D 1H-15N TOCSY' . . . 52529 1 5 '3D 1H-15N NOESY' . . . 52529 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 . . 52529 1 2 $software_2 . . 52529 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 1 1 MET H H 1 8.876 0.000 . 1 . . . . . 1 MET H . 52529 1 2 . 1 . 1 1 1 MET C C 13 170.461 0.000 . 1 . . . . . 1 MET C . 52529 1 3 . 1 . 1 1 1 MET CB C 13 33.197 0.000 . 1 . . . . . 1 MET CB . 52529 1 4 . 1 . 1 1 1 MET N N 15 123.436 0.000 . 1 . . . . . 1 MET N . 52529 1 5 . 1 . 1 2 2 GLN H H 1 8.879 0.005 . 1 . . . . . 2 GLN H . 52529 1 6 . 1 . 1 2 2 GLN HA H 1 5.148 0.000 . 1 . . . . . 2 GLN HA . 52529 1 7 . 1 . 1 2 2 GLN HB2 H 1 1.799 0.000 . 2 . . . . . 2 GLN HB2 . 52529 1 8 . 1 . 1 2 2 GLN HB3 H 1 1.799 0.000 . 2 . . . . . 2 GLN HB3 . 52529 1 9 . 1 . 1 2 2 GLN HG2 H 1 2.165 0.000 . 2 . . . . . 2 GLN HG2 . 52529 1 10 . 1 . 1 2 2 GLN HG3 H 1 2.165 0.000 . 2 . . . . . 2 GLN HG3 . 52529 1 11 . 1 . 1 2 2 GLN C C 13 175.747 0.000 . 1 . . . . . 2 GLN C . 52529 1 12 . 1 . 1 2 2 GLN CA C 13 55.006 0.000 . 1 . . . . . 2 GLN CA . 52529 1 13 . 1 . 1 2 2 GLN CB C 13 30.505 0.000 . 1 . . . . . 2 GLN CB . 52529 1 14 . 1 . 1 2 2 GLN N N 15 123.408 0.007 . 1 . . . . . 2 GLN N . 52529 1 15 . 1 . 1 3 3 ILE H H 1 8.338 0.006 . 1 . . . . . 3 ILE H . 52529 1 16 . 1 . 1 3 3 ILE HA H 1 4.120 0.000 . 1 . . . . . 3 ILE HA . 52529 1 17 . 1 . 1 3 3 ILE HB H 1 1.680 0.000 . 1 . . . . . 3 ILE HB . 52529 1 18 . 1 . 1 3 3 ILE HD11 H 1 0.545 0.000 . 1 . . . . . 3 ILE MD . 52529 1 19 . 1 . 1 3 3 ILE HD12 H 1 0.545 0.000 . 1 . . . . . 3 ILE MD . 52529 1 20 . 1 . 1 3 3 ILE HD13 H 1 0.545 0.000 . 1 . . . . . 3 ILE MD . 52529 1 21 . 1 . 1 3 3 ILE C C 13 172.333 0.000 . 1 . . . . . 3 ILE C . 52529 1 22 . 1 . 1 3 3 ILE CA C 13 59.812 0.000 . 1 . . . . . 3 ILE CA . 52529 1 23 . 1 . 1 3 3 ILE CB C 13 42.030 0.000 . 1 . . . . . 3 ILE CB . 52529 1 24 . 1 . 1 3 3 ILE N N 15 115.645 0.014 . 1 . . . . . 3 ILE N . 52529 1 25 . 1 . 1 4 4 PHE H H 1 8.605 0.006 . 1 . . . . . 4 PHE H . 52529 1 26 . 1 . 1 4 4 PHE HA H 1 5.640 0.000 . 1 . . . . . 4 PHE HA . 52529 1 27 . 1 . 1 4 4 PHE HB2 H 1 2.981 0.000 . 2 . . . . . 4 PHE HB2 . 52529 1 28 . 1 . 1 4 4 PHE HB3 H 1 2.829 0.000 . 2 . . . . . 4 PHE HB3 . 52529 1 29 . 1 . 1 4 4 PHE C C 13 175.195 0.000 . 1 . . . . . 4 PHE C . 52529 1 30 . 1 . 1 4 4 PHE CA C 13 55.040 0.000 . 1 . . . . . 4 PHE CA . 52529 1 31 . 1 . 1 4 4 PHE CB C 13 41.250 0.000 . 1 . . . . . 4 PHE CB . 52529 1 32 . 1 . 1 4 4 PHE N N 15 118.780 0.013 . 1 . . . . . 4 PHE N . 52529 1 33 . 1 . 1 5 5 VAL H H 1 9.189 0.005 . 1 . . . . . 5 VAL H . 52529 1 34 . 1 . 1 5 5 VAL HA H 1 4.781 0.000 . 1 . . . . . 5 VAL HA . 52529 1 35 . 1 . 1 5 5 VAL HB H 1 1.738 0.000 . 1 . . . . . 5 VAL HB . 52529 1 36 . 1 . 1 5 5 VAL HG11 H 1 0.623 0.000 . 2 . . . . . 5 VAL MG1 . 52529 1 37 . 1 . 1 5 5 VAL HG12 H 1 0.623 0.000 . 2 . . . . . 5 VAL MG1 . 52529 1 38 . 1 . 1 5 5 VAL HG13 H 1 0.623 0.000 . 2 . . . . . 5 VAL MG1 . 52529 1 39 . 1 . 1 5 5 VAL HG21 H 1 0.623 0.000 . 2 . . . . . 5 VAL MG2 . 52529 1 40 . 1 . 1 5 5 VAL HG22 H 1 0.623 0.000 . 2 . . . . . 5 VAL MG2 . 52529 1 41 . 1 . 1 5 5 VAL HG23 H 1 0.623 0.000 . 2 . . . . . 5 VAL MG2 . 52529 1 42 . 1 . 1 5 5 VAL C C 13 174.711 0.000 . 1 . . . . . 5 VAL C . 52529 1 43 . 1 . 1 5 5 VAL CA C 13 60.335 0.000 . 1 . . . . . 5 VAL CA . 52529 1 44 . 1 . 1 5 5 VAL CB C 13 34.805 0.000 . 1 . . . . . 5 VAL CB . 52529 1 45 . 1 . 1 5 5 VAL N N 15 120.827 0.004 . 1 . . . . . 5 VAL N . 52529 1 46 . 1 . 1 6 6 LYS H H 1 8.808 0.005 . 1 . . . . . 6 LYS H . 52529 1 47 . 1 . 1 6 6 LYS HA H 1 5.144 0.000 . 1 . . . . . 6 LYS HA . 52529 1 48 . 1 . 1 6 6 LYS HE2 H 1 2.819 0.000 . 2 . . . . . 6 LYS HE2 . 52529 1 49 . 1 . 1 6 6 LYS HE3 H 1 2.819 0.000 . 2 . . . . . 6 LYS HE3 . 52529 1 50 . 1 . 1 6 6 LYS C C 13 176.990 0.000 . 1 . . . . . 6 LYS C . 52529 1 51 . 1 . 1 6 6 LYS CA C 13 54.680 0.000 . 1 . . . . . 6 LYS CA . 52529 1 52 . 1 . 1 6 6 LYS CB C 13 33.450 0.000 . 1 . . . . . 6 LYS CB . 52529 1 53 . 1 . 1 6 6 LYS N N 15 127.869 0.003 . 1 . . . . . 6 LYS N . 52529 1 54 . 1 . 1 7 7 THR H H 1 8.895 0.005 . 1 . . . . . 7 THR H . 52529 1 55 . 1 . 1 7 7 THR HA H 1 4.693 0.000 . 1 . . . . . 7 THR HA . 52529 1 56 . 1 . 1 7 7 THR HG21 H 1 1.083 0.000 . 1 . . . . . 7 THR MG . 52529 1 57 . 1 . 1 7 7 THR HG22 H 1 1.083 0.000 . 1 . . . . . 7 THR MG . 52529 1 58 . 1 . 1 7 7 THR HG23 H 1 1.083 0.000 . 1 . . . . . 7 THR MG . 52529 1 59 . 1 . 1 7 7 THR C C 13 176.966 0.000 . 1 . . . . . 7 THR C . 52529 1 60 . 1 . 1 7 7 THR CA C 13 60.574 0.000 . 1 . . . . . 7 THR CA . 52529 1 61 . 1 . 1 7 7 THR CB C 13 70.879 0.000 . 1 . . . . . 7 THR CB . 52529 1 62 . 1 . 1 7 7 THR N N 15 116.042 0.001 . 1 . . . . . 7 THR N . 52529 1 63 . 1 . 1 8 8 LEU H H 1 9.709 0.006 . 1 . . . . . 8 LEU H . 52529 1 64 . 1 . 1 8 8 LEU HA H 1 4.187 0.000 . 1 . . . . . 8 LEU HA . 52529 1 65 . 1 . 1 8 8 LEU HB2 H 1 1.788 0.000 . 2 . . . . . 8 LEU HB2 . 52529 1 66 . 1 . 1 8 8 LEU HB3 H 1 1.788 0.000 . 2 . . . . . 8 LEU HB3 . 52529 1 67 . 1 . 1 8 8 LEU HD11 H 1 0.863 0.000 . 2 . . . . . 8 LEU MD1 . 52529 1 68 . 1 . 1 8 8 LEU HD12 H 1 0.863 0.000 . 2 . . . . . 8 LEU MD1 . 52529 1 69 . 1 . 1 8 8 LEU HD13 H 1 0.863 0.000 . 2 . . . . . 8 LEU MD1 . 52529 1 70 . 1 . 1 8 8 LEU HD21 H 1 0.863 0.000 . 2 . . . . . 8 LEU MD2 . 52529 1 71 . 1 . 1 8 8 LEU HD22 H 1 0.863 0.000 . 2 . . . . . 8 LEU MD2 . 52529 1 72 . 1 . 1 8 8 LEU HD23 H 1 0.863 0.000 . 2 . . . . . 8 LEU MD2 . 52529 1 73 . 1 . 1 8 8 LEU C C 13 179.010 0.000 . 1 . . . . . 8 LEU C . 52529 1 74 . 1 . 1 8 8 LEU CA C 13 57.501 0.000 . 1 . . . . . 8 LEU CA . 52529 1 75 . 1 . 1 8 8 LEU CB C 13 42.076 0.000 . 1 . . . . . 8 LEU CB . 52529 1 76 . 1 . 1 8 8 LEU N N 15 121.651 0.003 . 1 . . . . . 8 LEU N . 52529 1 77 . 1 . 1 9 9 THR H H 1 7.490 0.004 . 1 . . . . . 9 THR H . 52529 1 78 . 1 . 1 9 9 THR HA H 1 4.367 0.000 . 1 . . . . . 9 THR HA . 52529 1 79 . 1 . 1 9 9 THR HG21 H 1 1.165 0.000 . 1 . . . . . 9 THR MG . 52529 1 80 . 1 . 1 9 9 THR HG22 H 1 1.165 0.000 . 1 . . . . . 9 THR MG . 52529 1 81 . 1 . 1 9 9 THR HG23 H 1 1.165 0.000 . 1 . . . . . 9 THR MG . 52529 1 82 . 1 . 1 9 9 THR C C 13 175.337 0.000 . 1 . . . . . 9 THR C . 52529 1 83 . 1 . 1 9 9 THR CA C 13 61.139 0.000 . 1 . . . . . 9 THR CA . 52529 1 84 . 1 . 1 9 9 THR CB C 13 69.104 0.000 . 1 . . . . . 9 THR CB . 52529 1 85 . 1 . 1 9 9 THR N N 15 105.151 0.019 . 1 . . . . . 9 THR N . 52529 1 86 . 1 . 1 10 10 GLY H H 1 7.793 0.005 . 1 . . . . . 10 GLY H . 52529 1 87 . 1 . 1 10 10 GLY HA2 H 1 4.241 0.000 . 2 . . . . . 10 GLY HA2 . 52529 1 88 . 1 . 1 10 10 GLY HA3 H 1 3.548 0.000 . 2 . . . . . 10 GLY HA3 . 52529 1 89 . 1 . 1 10 10 GLY C C 13 173.927 0.000 . 1 . . . . . 10 GLY C . 52529 1 90 . 1 . 1 10 10 GLY CA C 13 45.643 0.000 . 1 . . . . . 10 GLY CA . 52529 1 91 . 1 . 1 10 10 GLY N N 15 109.577 0.006 . 1 . . . . . 10 GLY N . 52529 1 92 . 1 . 1 11 11 LYS H H 1 7.275 0.005 . 1 . . . . . 11 LYS H . 52529 1 93 . 1 . 1 11 11 LYS HA H 1 4.328 0.000 . 1 . . . . . 11 LYS HA . 52529 1 94 . 1 . 1 11 11 LYS HB2 H 1 1.737 0.000 . 2 . . . . . 11 LYS HB2 . 52529 1 95 . 1 . 1 11 11 LYS HB3 H 1 1.737 0.000 . 2 . . . . . 11 LYS HB3 . 52529 1 96 . 1 . 1 11 11 LYS HG2 H 1 1.257 0.000 . 2 . . . . . 11 LYS HG2 . 52529 1 97 . 1 . 1 11 11 LYS HG3 H 1 1.257 0.000 . 2 . . . . . 11 LYS HG3 . 52529 1 98 . 1 . 1 11 11 LYS HD2 H 1 1.637 0.000 . 2 . . . . . 11 LYS HD2 . 52529 1 99 . 1 . 1 11 11 LYS HD3 H 1 1.637 0.000 . 2 . . . . . 11 LYS HD3 . 52529 1 100 . 1 . 1 11 11 LYS HE2 H 1 2.832 0.000 . 2 . . . . . 11 LYS HE2 . 52529 1 101 . 1 . 1 11 11 LYS HE3 H 1 2.832 0.000 . 2 . . . . . 11 LYS HE3 . 52529 1 102 . 1 . 1 11 11 LYS C C 13 175.714 0.000 . 1 . . . . . 11 LYS C . 52529 1 103 . 1 . 1 11 11 LYS CA C 13 56.112 0.000 . 1 . . . . . 11 LYS CA . 52529 1 104 . 1 . 1 11 11 LYS CB C 13 33.729 0.000 . 1 . . . . . 11 LYS CB . 52529 1 105 . 1 . 1 11 11 LYS N N 15 121.508 0.001 . 1 . . . . . 11 LYS N . 52529 1 106 . 1 . 1 12 12 THR H H 1 8.623 0.006 . 1 . . . . . 12 THR H . 52529 1 107 . 1 . 1 12 12 THR HA H 1 4.975 0.000 . 1 . . . . . 12 THR HA . 52529 1 108 . 1 . 1 12 12 THR HG21 H 1 1.048 0.000 . 1 . . . . . 12 THR MG . 52529 1 109 . 1 . 1 12 12 THR HG22 H 1 1.048 0.000 . 1 . . . . . 12 THR MG . 52529 1 110 . 1 . 1 12 12 THR HG23 H 1 1.048 0.000 . 1 . . . . . 12 THR MG . 52529 1 111 . 1 . 1 12 12 THR C C 13 174.505 0.000 . 1 . . . . . 12 THR C . 52529 1 112 . 1 . 1 12 12 THR CA C 13 62.356 0.000 . 1 . . . . . 12 THR CA . 52529 1 113 . 1 . 1 12 12 THR CB C 13 69.512 0.000 . 1 . . . . . 12 THR CB . 52529 1 114 . 1 . 1 12 12 THR N N 15 120.441 0.055 . 1 . . . . . 12 THR N . 52529 1 115 . 1 . 1 13 13 ILE H H 1 9.482 0.006 . 1 . . . . . 13 ILE H . 52529 1 116 . 1 . 1 13 13 ILE HA H 1 4.551 0.000 . 1 . . . . . 13 ILE HA . 52529 1 117 . 1 . 1 13 13 ILE HB H 1 1.840 0.000 . 1 . . . . . 13 ILE HB . 52529 1 118 . 1 . 1 13 13 ILE HG12 H 1 1.330 0.000 . 2 . . . . . 13 ILE HG12 . 52529 1 119 . 1 . 1 13 13 ILE HG13 H 1 1.102 0.000 . 2 . . . . . 13 ILE HG13 . 52529 1 120 . 1 . 1 13 13 ILE HG21 H 1 0.805 0.000 . 1 . . . . . 13 ILE MG . 52529 1 121 . 1 . 1 13 13 ILE HG22 H 1 0.805 0.000 . 1 . . . . . 13 ILE MG . 52529 1 122 . 1 . 1 13 13 ILE HG23 H 1 0.805 0.000 . 1 . . . . . 13 ILE MG . 52529 1 123 . 1 . 1 13 13 ILE HD11 H 1 0.658 0.000 . 1 . . . . . 13 ILE MD . 52529 1 124 . 1 . 1 13 13 ILE HD12 H 1 0.658 0.000 . 1 . . . . . 13 ILE MD . 52529 1 125 . 1 . 1 13 13 ILE HD13 H 1 0.658 0.000 . 1 . . . . . 13 ILE MD . 52529 1 126 . 1 . 1 13 13 ILE C C 13 174.944 0.000 . 1 . . . . . 13 ILE C . 52529 1 127 . 1 . 1 13 13 ILE CA C 13 59.892 0.000 . 1 . . . . . 13 ILE CA . 52529 1 128 . 1 . 1 13 13 ILE CB C 13 40.448 0.000 . 1 . . . . . 13 ILE CB . 52529 1 129 . 1 . 1 13 13 ILE N N 15 126.402 0.004 . 1 . . . . . 13 ILE N . 52529 1 130 . 1 . 1 14 14 THR H H 1 8.607 0.002 . 1 . . . . . 14 THR H . 52529 1 131 . 1 . 1 14 14 THR C C 13 173.578 0.000 . 1 . . . . . 14 THR C . 52529 1 132 . 1 . 1 14 14 THR CA C 13 62.081 0.000 . 1 . . . . . 14 THR CA . 52529 1 133 . 1 . 1 14 14 THR CB C 13 69.586 0.000 . 1 . . . . . 14 THR CB . 52529 1 134 . 1 . 1 14 14 THR N N 15 120.115 0.122 . 1 . . . . . 14 THR N . 52529 1 135 . 1 . 1 15 15 LEU H H 1 8.705 0.006 . 1 . . . . . 15 LEU H . 52529 1 136 . 1 . 1 15 15 LEU HA H 1 4.647 0.000 . 1 . . . . . 15 LEU HA . 52529 1 137 . 1 . 1 15 15 LEU HB2 H 1 1.358 0.000 . 2 . . . . . 15 LEU HB2 . 52529 1 138 . 1 . 1 15 15 LEU HB3 H 1 1.238 0.000 . 2 . . . . . 15 LEU HB3 . 52529 1 139 . 1 . 1 15 15 LEU HD11 H 1 0.676 0.000 . 2 . . . . . 15 LEU MD1 . 52529 1 140 . 1 . 1 15 15 LEU HD12 H 1 0.676 0.000 . 2 . . . . . 15 LEU MD1 . 52529 1 141 . 1 . 1 15 15 LEU HD13 H 1 0.676 0.000 . 2 . . . . . 15 LEU MD1 . 52529 1 142 . 1 . 1 15 15 LEU HD21 H 1 0.676 0.000 . 2 . . . . . 15 LEU MD2 . 52529 1 143 . 1 . 1 15 15 LEU HD22 H 1 0.676 0.000 . 2 . . . . . 15 LEU MD2 . 52529 1 144 . 1 . 1 15 15 LEU HD23 H 1 0.676 0.000 . 2 . . . . . 15 LEU MD2 . 52529 1 145 . 1 . 1 15 15 LEU C C 13 174.270 0.000 . 1 . . . . . 15 LEU C . 52529 1 146 . 1 . 1 15 15 LEU CA C 13 53.048 0.000 . 1 . . . . . 15 LEU CA . 52529 1 147 . 1 . 1 15 15 LEU CB C 13 47.001 0.000 . 1 . . . . . 15 LEU CB . 52529 1 148 . 1 . 1 15 15 LEU N N 15 125.783 0.008 . 1 . . . . . 15 LEU N . 52529 1 149 . 1 . 1 16 16 GLU H H 1 8.122 0.005 . 1 . . . . . 16 GLU H . 52529 1 150 . 1 . 1 16 16 GLU HA H 1 4.823 0.000 . 1 . . . . . 16 GLU HA . 52529 1 151 . 1 . 1 16 16 GLU HB2 H 1 1.768 0.000 . 2 . . . . . 16 GLU HB2 . 52529 1 152 . 1 . 1 16 16 GLU HB3 H 1 1.844 0.000 . 2 . . . . . 16 GLU HB3 . 52529 1 153 . 1 . 1 16 16 GLU HG2 H 1 2.155 0.000 . 2 . . . . . 16 GLU HG2 . 52529 1 154 . 1 . 1 16 16 GLU HG3 H 1 2.011 0.000 . 2 . . . . . 16 GLU HG3 . 52529 1 155 . 1 . 1 16 16 GLU C C 13 175.773 0.000 . 1 . . . . . 16 GLU C . 52529 1 156 . 1 . 1 16 16 GLU CA C 13 54.816 0.000 . 1 . . . . . 16 GLU CA . 52529 1 157 . 1 . 1 16 16 GLU CB C 13 29.672 0.000 . 1 . . . . . 16 GLU CB . 52529 1 158 . 1 . 1 16 16 GLU N N 15 122.993 0.009 . 1 . . . . . 16 GLU N . 52529 1 159 . 1 . 1 17 17 VAL H H 1 8.896 0.004 . 1 . . . . . 17 VAL H . 52529 1 160 . 1 . 1 17 17 VAL HA H 1 4.620 0.000 . 1 . . . . . 17 VAL HA . 52529 1 161 . 1 . 1 17 17 VAL HB H 1 2.295 0.000 . 1 . . . . . 17 VAL HB . 52529 1 162 . 1 . 1 17 17 VAL HG11 H 1 0.665 0.000 . 2 . . . . . 17 VAL MG1 . 52529 1 163 . 1 . 1 17 17 VAL HG12 H 1 0.665 0.000 . 2 . . . . . 17 VAL MG1 . 52529 1 164 . 1 . 1 17 17 VAL HG13 H 1 0.665 0.000 . 2 . . . . . 17 VAL MG1 . 52529 1 165 . 1 . 1 17 17 VAL HG21 H 1 0.339 0.000 . 2 . . . . . 17 VAL MG2 . 52529 1 166 . 1 . 1 17 17 VAL HG22 H 1 0.339 0.000 . 2 . . . . . 17 VAL MG2 . 52529 1 167 . 1 . 1 17 17 VAL HG23 H 1 0.339 0.000 . 2 . . . . . 17 VAL MG2 . 52529 1 168 . 1 . 1 17 17 VAL C C 13 173.951 0.000 . 1 . . . . . 17 VAL C . 52529 1 169 . 1 . 1 17 17 VAL CA C 13 58.547 0.000 . 1 . . . . . 17 VAL CA . 52529 1 170 . 1 . 1 17 17 VAL CB C 13 36.215 0.000 . 1 . . . . . 17 VAL CB . 52529 1 171 . 1 . 1 17 17 VAL N N 15 117.924 0.008 . 1 . . . . . 17 VAL N . 52529 1 172 . 1 . 1 18 18 GLU H H 1 8.565 0.006 . 1 . . . . . 18 GLU H . 52529 1 173 . 1 . 1 18 18 GLU HA H 1 4.975 0.000 . 1 . . . . . 18 GLU HA . 52529 1 174 . 1 . 1 18 18 GLU CA C 13 52.897 0.000 . 1 . . . . . 18 GLU CA . 52529 1 175 . 1 . 1 18 18 GLU CB C 13 30.848 0.000 . 1 . . . . . 18 GLU CB . 52529 1 176 . 1 . 1 18 18 GLU N N 15 119.500 0.012 . 1 . . . . . 18 GLU N . 52529 1 177 . 1 . 1 19 19 PRO C C 13 175.160 0.000 . 1 . . . . . 19 PRO C . 52529 1 178 . 1 . 1 19 19 PRO CA C 13 65.665 0.000 . 1 . . . . . 19 PRO CA . 52529 1 179 . 1 . 1 19 19 PRO CB C 13 31.895 0.000 . 1 . . . . . 19 PRO CB . 52529 1 180 . 1 . 1 20 20 SER H H 1 6.988 0.006 . 1 . . . . . 20 SER H . 52529 1 181 . 1 . 1 20 20 SER HA H 1 4.275 0.000 . 1 . . . . . 20 SER HA . 52529 1 182 . 1 . 1 20 20 SER HB2 H 1 4.112 0.000 . 2 . . . . . 20 SER HB2 . 52529 1 183 . 1 . 1 20 20 SER HB3 H 1 3.715 0.000 . 2 . . . . . 20 SER HB3 . 52529 1 184 . 1 . 1 20 20 SER C C 13 174.275 0.000 . 1 . . . . . 20 SER C . 52529 1 185 . 1 . 1 20 20 SER CA C 13 57.421 0.000 . 1 . . . . . 20 SER CA . 52529 1 186 . 1 . 1 20 20 SER CB C 13 63.441 0.000 . 1 . . . . . 20 SER CB . 52529 1 187 . 1 . 1 20 20 SER N N 15 103.665 0.020 . 1 . . . . . 20 SER N . 52529 1 188 . 1 . 1 21 21 ASP H H 1 7.977 0.006 . 1 . . . . . 21 ASP H . 52529 1 189 . 1 . 1 21 21 ASP HA H 1 4.611 0.000 . 1 . . . . . 21 ASP HA . 52529 1 190 . 1 . 1 21 21 ASP HB2 H 1 2.819 0.000 . 2 . . . . . 21 ASP HB2 . 52529 1 191 . 1 . 1 21 21 ASP HB3 H 1 2.446 0.000 . 2 . . . . . 21 ASP HB3 . 52529 1 192 . 1 . 1 21 21 ASP C C 13 176.222 0.000 . 1 . . . . . 21 ASP C . 52529 1 193 . 1 . 1 21 21 ASP CA C 13 55.789 0.000 . 1 . . . . . 21 ASP CA . 52529 1 194 . 1 . 1 21 21 ASP CB C 13 40.928 0.000 . 1 . . . . . 21 ASP CB . 52529 1 195 . 1 . 1 21 21 ASP N N 15 124.148 0.007 . 1 . . . . . 21 ASP N . 52529 1 196 . 1 . 1 22 22 THR H H 1 7.925 0.005 . 1 . . . . . 22 THR H . 52529 1 197 . 1 . 1 22 22 THR HA H 1 4.845 0.000 . 1 . . . . . 22 THR HA . 52529 1 198 . 1 . 1 22 22 THR C C 13 176.577 0.000 . 1 . . . . . 22 THR C . 52529 1 199 . 1 . 1 22 22 THR CA C 13 59.902 0.000 . 1 . . . . . 22 THR CA . 52529 1 200 . 1 . 1 22 22 THR CB C 13 71.267 0.000 . 1 . . . . . 22 THR CB . 52529 1 201 . 1 . 1 22 22 THR N N 15 109.328 0.018 . 1 . . . . . 22 THR N . 52529 1 202 . 1 . 1 23 23 ILE H H 1 8.482 0.005 . 1 . . . . . 23 ILE H . 52529 1 203 . 1 . 1 23 23 ILE HA H 1 3.482 0.000 . 1 . . . . . 23 ILE HA . 52529 1 204 . 1 . 1 23 23 ILE HG21 H 1 0.751 0.000 . 1 . . . . . 23 ILE MG . 52529 1 205 . 1 . 1 23 23 ILE HG22 H 1 0.751 0.000 . 1 . . . . . 23 ILE MG . 52529 1 206 . 1 . 1 23 23 ILE HG23 H 1 0.751 0.000 . 1 . . . . . 23 ILE MG . 52529 1 207 . 1 . 1 23 23 ILE C C 13 178.625 0.000 . 1 . . . . . 23 ILE C . 52529 1 208 . 1 . 1 23 23 ILE CA C 13 62.567 0.000 . 1 . . . . . 23 ILE CA . 52529 1 209 . 1 . 1 23 23 ILE CB C 13 34.799 0.000 . 1 . . . . . 23 ILE CB . 52529 1 210 . 1 . 1 23 23 ILE N N 15 121.093 0.010 . 1 . . . . . 23 ILE N . 52529 1 211 . 1 . 1 24 24 GLU H H 1 9.909 0.005 . 1 . . . . . 24 GLU H . 52529 1 212 . 1 . 1 24 24 GLU C C 13 179.171 0.000 . 1 . . . . . 24 GLU C . 52529 1 213 . 1 . 1 24 24 GLU CA C 13 60.140 0.000 . 1 . . . . . 24 GLU CA . 52529 1 214 . 1 . 1 24 24 GLU CB C 13 28.642 0.000 . 1 . . . . . 24 GLU CB . 52529 1 215 . 1 . 1 24 24 GLU N N 15 120.064 0.020 . 1 . . . . . 24 GLU N . 52529 1 216 . 1 . 1 25 25 ASN H H 1 7.794 0.004 . 1 . . . . . 25 ASN H . 52529 1 217 . 1 . 1 25 25 ASN HA H 1 4.475 0.000 . 1 . . . . . 25 ASN HA . 52529 1 218 . 1 . 1 25 25 ASN HB2 H 1 3.072 0.000 . 2 . . . . . 25 ASN HB2 . 52529 1 219 . 1 . 1 25 25 ASN HB3 H 1 2.824 0.000 . 2 . . . . . 25 ASN HB3 . 52529 1 220 . 1 . 1 25 25 ASN C C 13 178.156 0.000 . 1 . . . . . 25 ASN C . 52529 1 221 . 1 . 1 25 25 ASN CA C 13 56.336 0.000 . 1 . . . . . 25 ASN CA . 52529 1 222 . 1 . 1 25 25 ASN CB C 13 38.586 0.000 . 1 . . . . . 25 ASN CB . 52529 1 223 . 1 . 1 25 25 ASN N N 15 121.751 0.008 . 1 . . . . . 25 ASN N . 52529 1 224 . 1 . 1 26 26 VAL H H 1 8.164 0.006 . 1 . . . . . 26 VAL H . 52529 1 225 . 1 . 1 26 26 VAL HA H 1 3.373 0.000 . 1 . . . . . 26 VAL HA . 52529 1 226 . 1 . 1 26 26 VAL HB H 1 2.198 0.000 . 1 . . . . . 26 VAL HB . 52529 1 227 . 1 . 1 26 26 VAL HG11 H 1 0.641 0.000 . 2 . . . . . 26 VAL MG1 . 52529 1 228 . 1 . 1 26 26 VAL HG12 H 1 0.641 0.000 . 2 . . . . . 26 VAL MG1 . 52529 1 229 . 1 . 1 26 26 VAL HG13 H 1 0.641 0.000 . 2 . . . . . 26 VAL MG1 . 52529 1 230 . 1 . 1 26 26 VAL HG21 H 1 0.945 0.000 . 2 . . . . . 26 VAL MG2 . 52529 1 231 . 1 . 1 26 26 VAL HG22 H 1 0.945 0.000 . 2 . . . . . 26 VAL MG2 . 52529 1 232 . 1 . 1 26 26 VAL HG23 H 1 0.945 0.000 . 2 . . . . . 26 VAL MG2 . 52529 1 233 . 1 . 1 26 26 VAL C C 13 178.077 0.000 . 1 . . . . . 26 VAL C . 52529 1 234 . 1 . 1 26 26 VAL CA C 13 67.602 0.000 . 1 . . . . . 26 VAL CA . 52529 1 235 . 1 . 1 26 26 VAL CB C 13 30.898 0.000 . 1 . . . . . 26 VAL CB . 52529 1 236 . 1 . 1 26 26 VAL N N 15 122.332 0.014 . 1 . . . . . 26 VAL N . 52529 1 237 . 1 . 1 27 27 MET H H 1 8.746 0.005 . 1 . . . . . 27 MET H . 52529 1 238 . 1 . 1 27 27 MET HA H 1 4.362 0.000 . 1 . . . . . 27 MET HA . 52529 1 239 . 1 . 1 27 27 MET HB2 H 1 2.094 0.000 . 2 . . . . . 27 MET HB2 . 52529 1 240 . 1 . 1 27 27 MET HB3 H 1 2.094 0.000 . 2 . . . . . 27 MET HB3 . 52529 1 241 . 1 . 1 27 27 MET HG2 H 1 2.637 0.000 . 2 . . . . . 27 MET HG2 . 52529 1 242 . 1 . 1 27 27 MET HG3 H 1 2.637 0.000 . 2 . . . . . 27 MET HG3 . 52529 1 243 . 1 . 1 27 27 MET C C 13 179.206 0.000 . 1 . . . . . 27 MET C . 52529 1 244 . 1 . 1 27 27 MET CA C 13 57.277 0.000 . 1 . . . . . 27 MET CA . 52529 1 245 . 1 . 1 27 27 MET CB C 13 30.938 0.000 . 1 . . . . . 27 MET CB . 52529 1 246 . 1 . 1 27 27 MET N N 15 118.237 0.005 . 1 . . . . . 27 MET N . 52529 1 247 . 1 . 1 28 28 ALA H H 1 7.978 0.006 . 1 . . . . . 28 ALA H . 52529 1 248 . 1 . 1 28 28 ALA HA H 1 4.111 0.000 . 1 . . . . . 28 ALA HA . 52529 1 249 . 1 . 1 28 28 ALA HB1 H 1 1.534 0.000 . 1 . . . . . 28 ALA MB . 52529 1 250 . 1 . 1 28 28 ALA HB2 H 1 1.534 0.000 . 1 . . . . . 28 ALA MB . 52529 1 251 . 1 . 1 28 28 ALA HB3 H 1 1.534 0.000 . 1 . . . . . 28 ALA MB . 52529 1 252 . 1 . 1 28 28 ALA C C 13 180.188 0.000 . 1 . . . . . 28 ALA C . 52529 1 253 . 1 . 1 28 28 ALA CA C 13 55.290 0.000 . 1 . . . . . 28 ALA CA . 52529 1 254 . 1 . 1 28 28 ALA CB C 13 17.742 0.000 . 1 . . . . . 28 ALA CB . 52529 1 255 . 1 . 1 28 28 ALA N N 15 123.078 0.005 . 1 . . . . . 28 ALA N . 52529 1 256 . 1 . 1 29 29 LYS H H 1 7.683 0.005 . 1 . . . . . 29 LYS H . 52529 1 257 . 1 . 1 29 29 LYS HA H 1 4.122 0.000 . 1 . . . . . 29 LYS HA . 52529 1 258 . 1 . 1 29 29 LYS HB2 H 1 2.080 0.000 . 2 . . . . . 29 LYS HB2 . 52529 1 259 . 1 . 1 29 29 LYS HB3 H 1 2.080 0.000 . 2 . . . . . 29 LYS HB3 . 52529 1 260 . 1 . 1 29 29 LYS HG2 H 1 1.775 0.000 . 2 . . . . . 29 LYS HG2 . 52529 1 261 . 1 . 1 29 29 LYS HG3 H 1 1.775 0.000 . 2 . . . . . 29 LYS HG3 . 52529 1 262 . 1 . 1 29 29 LYS HD2 H 1 1.473 0.000 . 2 . . . . . 29 LYS HD2 . 52529 1 263 . 1 . 1 29 29 LYS HD3 H 1 1.473 0.000 . 2 . . . . . 29 LYS HD3 . 52529 1 264 . 1 . 1 29 29 LYS HE2 H 1 2.992 0.000 . 2 . . . . . 29 LYS HE2 . 52529 1 265 . 1 . 1 29 29 LYS HE3 H 1 2.992 0.000 . 2 . . . . . 29 LYS HE3 . 52529 1 266 . 1 . 1 29 29 LYS C C 13 179.939 0.000 . 1 . . . . . 29 LYS C . 52529 1 267 . 1 . 1 29 29 LYS CA C 13 59.822 0.000 . 1 . . . . . 29 LYS CA . 52529 1 268 . 1 . 1 29 29 LYS CB C 13 33.070 0.000 . 1 . . . . . 29 LYS CB . 52529 1 269 . 1 . 1 29 29 LYS N N 15 119.270 0.015 . 1 . . . . . 29 LYS N . 52529 1 270 . 1 . 1 30 30 ILE H H 1 8.116 0.005 . 1 . . . . . 30 ILE H . 52529 1 271 . 1 . 1 30 30 ILE HA H 1 3.423 0.000 . 1 . . . . . 30 ILE HA . 52529 1 272 . 1 . 1 30 30 ILE HB H 1 2.114 0.000 . 1 . . . . . 30 ILE HB . 52529 1 273 . 1 . 1 30 30 ILE HG21 H 1 0.744 0.000 . 1 . . . . . 30 ILE MG . 52529 1 274 . 1 . 1 30 30 ILE HG22 H 1 0.744 0.000 . 1 . . . . . 30 ILE MG . 52529 1 275 . 1 . 1 30 30 ILE HG23 H 1 0.744 0.000 . 1 . . . . . 30 ILE MG . 52529 1 276 . 1 . 1 30 30 ILE C C 13 177.773 0.000 . 1 . . . . . 30 ILE C . 52529 1 277 . 1 . 1 30 30 ILE CA C 13 65.813 0.000 . 1 . . . . . 30 ILE CA . 52529 1 278 . 1 . 1 30 30 ILE CB C 13 37.631 0.000 . 1 . . . . . 30 ILE CB . 52529 1 279 . 1 . 1 30 30 ILE N N 15 121.013 0.022 . 1 . . . . . 30 ILE N . 52529 1 280 . 1 . 1 31 31 GLN H H 1 8.620 0.005 . 1 . . . . . 31 GLN H . 52529 1 281 . 1 . 1 31 31 GLN HA H 1 3.821 0.000 . 1 . . . . . 31 GLN HA . 52529 1 282 . 1 . 1 31 31 GLN C C 13 178.745 0.000 . 1 . . . . . 31 GLN C . 52529 1 283 . 1 . 1 31 31 GLN CA C 13 60.107 0.000 . 1 . . . . . 31 GLN CA . 52529 1 284 . 1 . 1 31 31 GLN CB C 13 27.930 0.000 . 1 . . . . . 31 GLN CB . 52529 1 285 . 1 . 1 31 31 GLN N N 15 121.782 0.036 . 1 . . . . . 31 GLN N . 52529 1 286 . 1 . 1 32 32 ASP H H 1 7.947 0.005 . 1 . . . . . 32 ASP H . 52529 1 287 . 1 . 1 32 32 ASP HA H 1 4.325 0.000 . 1 . . . . . 32 ASP HA . 52529 1 288 . 1 . 1 32 32 ASP HB2 H 1 2.718 0.000 . 2 . . . . . 32 ASP HB2 . 52529 1 289 . 1 . 1 32 32 ASP HB3 H 1 2.718 0.000 . 2 . . . . . 32 ASP HB3 . 52529 1 290 . 1 . 1 32 32 ASP C C 13 177.477 0.000 . 1 . . . . . 32 ASP C . 52529 1 291 . 1 . 1 32 32 ASP CA C 13 57.067 0.000 . 1 . . . . . 32 ASP CA . 52529 1 292 . 1 . 1 32 32 ASP CB C 13 41.347 0.000 . 1 . . . . . 32 ASP CB . 52529 1 293 . 1 . 1 32 32 ASP N N 15 118.856 0.004 . 1 . . . . . 32 ASP N . 52529 1 294 . 1 . 1 33 33 LYS H H 1 7.679 0.004 . 1 . . . . . 33 LYS H . 52529 1 295 . 1 . 1 33 33 LYS HA H 1 4.166 0.000 . 1 . . . . . 33 LYS HA . 52529 1 296 . 1 . 1 33 33 LYS HB2 H 1 1.866 0.000 . 2 . . . . . 33 LYS HB2 . 52529 1 297 . 1 . 1 33 33 LYS HB3 H 1 1.866 0.000 . 2 . . . . . 33 LYS HB3 . 52529 1 298 . 1 . 1 33 33 LYS HG2 H 1 1.575 0.000 . 2 . . . . . 33 LYS HG2 . 52529 1 299 . 1 . 1 33 33 LYS HG3 H 1 1.575 0.000 . 2 . . . . . 33 LYS HG3 . 52529 1 300 . 1 . 1 33 33 LYS HE2 H 1 3.063 0.000 . 2 . . . . . 33 LYS HE2 . 52529 1 301 . 1 . 1 33 33 LYS HE3 H 1 3.063 0.000 . 2 . . . . . 33 LYS HE3 . 52529 1 302 . 1 . 1 33 33 LYS C C 13 177.977 0.000 . 1 . . . . . 33 LYS C . 52529 1 303 . 1 . 1 33 33 LYS CA C 13 58.339 0.000 . 1 . . . . . 33 LYS CA . 52529 1 304 . 1 . 1 33 33 LYS CB C 13 33.617 0.000 . 1 . . . . . 33 LYS CB . 52529 1 305 . 1 . 1 33 33 LYS N N 15 116.869 0.008 . 1 . . . . . 33 LYS N . 52529 1 306 . 1 . 1 34 34 GLU H H 1 8.473 0.006 . 1 . . . . . 34 GLU H . 52529 1 307 . 1 . 1 34 34 GLU HA H 1 4.461 0.000 . 1 . . . . . 34 GLU HA . 52529 1 308 . 1 . 1 34 34 GLU HB2 H 1 1.705 0.000 . 2 . . . . . 34 GLU HB2 . 52529 1 309 . 1 . 1 34 34 GLU HB3 H 1 1.705 0.000 . 2 . . . . . 34 GLU HB3 . 52529 1 310 . 1 . 1 34 34 GLU HG2 H 1 2.103 0.000 . 2 . . . . . 34 GLU HG2 . 52529 1 311 . 1 . 1 34 34 GLU HG3 H 1 2.103 0.000 . 2 . . . . . 34 GLU HG3 . 52529 1 312 . 1 . 1 34 34 GLU C C 13 177.241 0.000 . 1 . . . . . 34 GLU C . 52529 1 313 . 1 . 1 34 34 GLU CA C 13 55.092 0.000 . 1 . . . . . 34 GLU CA . 52529 1 314 . 1 . 1 34 34 GLU CB C 13 32.788 0.000 . 1 . . . . . 34 GLU CB . 52529 1 315 . 1 . 1 34 34 GLU N N 15 114.535 0.012 . 1 . . . . . 34 GLU N . 52529 1 316 . 1 . 1 35 35 GLY H H 1 8.124 0.006 . 1 . . . . . 35 GLY H . 52529 1 317 . 1 . 1 35 35 GLY HA2 H 1 3.981 0.000 . 2 . . . . . 35 GLY HA2 . 52529 1 318 . 1 . 1 35 35 GLY HA3 H 1 3.878 0.000 . 2 . . . . . 35 GLY HA3 . 52529 1 319 . 1 . 1 35 35 GLY C C 13 173.241 0.000 . 1 . . . . . 35 GLY C . 52529 1 320 . 1 . 1 35 35 GLY CA C 13 46.228 0.000 . 1 . . . . . 35 GLY CA . 52529 1 321 . 1 . 1 35 35 GLY N N 15 109.789 0.012 . 1 . . . . . 35 GLY N . 52529 1 322 . 1 . 1 36 36 ILE H H 1 6.679 0.006 . 1 . . . . . 36 ILE H . 52529 1 323 . 1 . 1 36 36 ILE HA H 1 4.280 0.000 . 1 . . . . . 36 ILE HA . 52529 1 324 . 1 . 1 36 36 ILE HB H 1 1.425 0.000 . 1 . . . . . 36 ILE HB . 52529 1 325 . 1 . 1 36 36 ILE HG12 H 1 0.972 0.000 . 2 . . . . . 36 ILE HG12 . 52529 1 326 . 1 . 1 36 36 ILE HG13 H 1 0.972 0.000 . 2 . . . . . 36 ILE HG13 . 52529 1 327 . 1 . 1 36 36 ILE HG21 H 1 0.825 0.000 . 1 . . . . . 36 ILE MG . 52529 1 328 . 1 . 1 36 36 ILE HG22 H 1 0.825 0.000 . 1 . . . . . 36 ILE MG . 52529 1 329 . 1 . 1 36 36 ILE HG23 H 1 0.825 0.000 . 1 . . . . . 36 ILE MG . 52529 1 330 . 1 . 1 36 36 ILE HD11 H 1 0.708 0.000 . 1 . . . . . 36 ILE MD . 52529 1 331 . 1 . 1 36 36 ILE HD12 H 1 0.708 0.000 . 1 . . . . . 36 ILE MD . 52529 1 332 . 1 . 1 36 36 ILE HD13 H 1 0.708 0.000 . 1 . . . . . 36 ILE MD . 52529 1 333 . 1 . 1 36 36 ILE CA C 13 58.460 0.000 . 1 . . . . . 36 ILE CA . 52529 1 334 . 1 . 1 36 36 ILE CB C 13 40.397 0.000 . 1 . . . . . 36 ILE CB . 52529 1 335 . 1 . 1 36 36 ILE N N 15 120.588 0.008 . 1 . . . . . 36 ILE N . 52529 1 336 . 1 . 1 38 38 PRO C C 13 176.713 0.000 . 1 . . . . . 38 PRO C . 52529 1 337 . 1 . 1 38 38 PRO CA C 13 64.109 0.000 . 1 . . . . . 38 PRO CA . 52529 1 338 . 1 . 1 38 38 PRO CB C 13 32.246 0.000 . 1 . . . . . 38 PRO CB . 52529 1 339 . 1 . 1 39 39 ASP H H 1 8.372 0.005 . 1 . . . . . 39 ASP H . 52529 1 340 . 1 . 1 39 39 ASP HA H 1 4.349 0.000 . 1 . . . . . 39 ASP HA . 52529 1 341 . 1 . 1 39 39 ASP HB2 H 1 2.684 0.000 . 2 . . . . . 39 ASP HB2 . 52529 1 342 . 1 . 1 39 39 ASP HB3 H 1 2.684 0.000 . 2 . . . . . 39 ASP HB3 . 52529 1 343 . 1 . 1 39 39 ASP C C 13 175.918 0.000 . 1 . . . . . 39 ASP C . 52529 1 344 . 1 . 1 39 39 ASP CA C 13 55.157 0.000 . 1 . . . . . 39 ASP CA . 52529 1 345 . 1 . 1 39 39 ASP CB C 13 40.080 0.000 . 1 . . . . . 39 ASP CB . 52529 1 346 . 1 . 1 39 39 ASP N N 15 113.999 0.015 . 1 . . . . . 39 ASP N . 52529 1 347 . 1 . 1 40 40 GLN H H 1 7.859 0.006 . 1 . . . . . 40 GLN H . 52529 1 348 . 1 . 1 40 40 GLN HA H 1 4.372 0.000 . 1 . . . . . 40 GLN HA . 52529 1 349 . 1 . 1 40 40 GLN HB2 H 1 1.840 0.000 . 2 . . . . . 40 GLN HB2 . 52529 1 350 . 1 . 1 40 40 GLN HB3 H 1 2.411 0.000 . 2 . . . . . 40 GLN HB3 . 52529 1 351 . 1 . 1 40 40 GLN HG2 H 1 2.265 0.000 . 2 . . . . . 40 GLN HG2 . 52529 1 352 . 1 . 1 40 40 GLN HG3 H 1 2.265 0.000 . 2 . . . . . 40 GLN HG3 . 52529 1 353 . 1 . 1 40 40 GLN C C 13 176.388 0.000 . 1 . . . . . 40 GLN C . 52529 1 354 . 1 . 1 40 40 GLN CA C 13 56.634 0.000 . 1 . . . . . 40 GLN CA . 52529 1 355 . 1 . 1 40 40 GLN CB C 13 31.400 0.000 . 1 . . . . . 40 GLN CB . 52529 1 356 . 1 . 1 40 40 GLN N N 15 116.731 0.004 . 1 . . . . . 40 GLN N . 52529 1 357 . 1 . 1 41 41 GLN H H 1 8.097 0.005 . 1 . . . . . 41 GLN H . 52529 1 358 . 1 . 1 41 41 GLN C C 13 173.999 0.000 . 1 . . . . . 41 GLN C . 52529 1 359 . 1 . 1 41 41 GLN CA C 13 55.399 0.000 . 1 . . . . . 41 GLN CA . 52529 1 360 . 1 . 1 41 41 GLN CB C 13 32.584 0.000 . 1 . . . . . 41 GLN CB . 52529 1 361 . 1 . 1 41 41 GLN N N 15 119.172 0.013 . 1 . . . . . 41 GLN N . 52529 1 362 . 1 . 1 42 42 ARG H H 1 8.862 0.006 . 1 . . . . . 42 ARG H . 52529 1 363 . 1 . 1 42 42 ARG HA H 1 4.620 0.000 . 1 . . . . . 42 ARG HA . 52529 1 364 . 1 . 1 42 42 ARG HB2 H 1 1.682 0.000 . 2 . . . . . 42 ARG HB2 . 52529 1 365 . 1 . 1 42 42 ARG HB3 H 1 1.682 0.000 . 2 . . . . . 42 ARG HB3 . 52529 1 366 . 1 . 1 42 42 ARG HG2 H 1 1.384 0.000 . 2 . . . . . 42 ARG HG2 . 52529 1 367 . 1 . 1 42 42 ARG HG3 H 1 1.384 0.000 . 2 . . . . . 42 ARG HG3 . 52529 1 368 . 1 . 1 42 42 ARG HD2 H 1 2.943 0.000 . 2 . . . . . 42 ARG HD2 . 52529 1 369 . 1 . 1 42 42 ARG HD3 H 1 2.943 0.000 . 2 . . . . . 42 ARG HD3 . 52529 1 370 . 1 . 1 42 42 ARG C C 13 173.515 0.000 . 1 . . . . . 42 ARG C . 52529 1 371 . 1 . 1 42 42 ARG CA C 13 54.746 0.000 . 1 . . . . . 42 ARG CA . 52529 1 372 . 1 . 1 42 42 ARG CB C 13 33.099 0.000 . 1 . . . . . 42 ARG CB . 52529 1 373 . 1 . 1 42 42 ARG N N 15 118.415 0.019 . 1 . . . . . 42 ARG N . 52529 1 374 . 1 . 1 43 43 LEU H H 1 8.846 0.005 . 1 . . . . . 43 LEU H . 52529 1 375 . 1 . 1 43 43 LEU HA H 1 5.108 0.000 . 1 . . . . . 43 LEU HA . 52529 1 376 . 1 . 1 43 43 LEU HB2 H 1 1.621 0.000 . 2 . . . . . 43 LEU HB2 . 52529 1 377 . 1 . 1 43 43 LEU HB3 H 1 1.082 0.000 . 2 . . . . . 43 LEU HB3 . 52529 1 378 . 1 . 1 43 43 LEU HD11 H 1 0.653 0.000 . 2 . . . . . 43 LEU MD1 . 52529 1 379 . 1 . 1 43 43 LEU HD12 H 1 0.653 0.000 . 2 . . . . . 43 LEU MD1 . 52529 1 380 . 1 . 1 43 43 LEU HD13 H 1 0.653 0.000 . 2 . . . . . 43 LEU MD1 . 52529 1 381 . 1 . 1 43 43 LEU HD21 H 1 0.653 0.000 . 2 . . . . . 43 LEU MD2 . 52529 1 382 . 1 . 1 43 43 LEU HD22 H 1 0.653 0.000 . 2 . . . . . 43 LEU MD2 . 52529 1 383 . 1 . 1 43 43 LEU HD23 H 1 0.653 0.000 . 2 . . . . . 43 LEU MD2 . 52529 1 384 . 1 . 1 43 43 LEU C C 13 176.149 0.000 . 1 . . . . . 43 LEU C . 52529 1 385 . 1 . 1 43 43 LEU CA C 13 54.497 0.000 . 1 . . . . . 43 LEU CA . 52529 1 386 . 1 . 1 43 43 LEU CB C 13 45.934 0.000 . 1 . . . . . 43 LEU CB . 52529 1 387 . 1 . 1 43 43 LEU N N 15 121.721 0.009 . 1 . . . . . 43 LEU N . 52529 1 388 . 1 . 1 44 44 ILE H H 1 9.066 0.005 . 1 . . . . . 44 ILE H . 52529 1 389 . 1 . 1 44 44 ILE HA H 1 4.887 0.000 . 1 . . . . . 44 ILE HA . 52529 1 390 . 1 . 1 44 44 ILE HB H 1 1.564 0.000 . 1 . . . . . 44 ILE HB . 52529 1 391 . 1 . 1 44 44 ILE HG12 H 1 1.286 0.000 . 2 . . . . . 44 ILE HG12 . 52529 1 392 . 1 . 1 44 44 ILE HG13 H 1 1.105 0.000 . 2 . . . . . 44 ILE HG13 . 52529 1 393 . 1 . 1 44 44 ILE HD11 H 1 0.629 0.000 . 1 . . . . . 44 ILE MD . 52529 1 394 . 1 . 1 44 44 ILE HD12 H 1 0.629 0.000 . 1 . . . . . 44 ILE MD . 52529 1 395 . 1 . 1 44 44 ILE HD13 H 1 0.629 0.000 . 1 . . . . . 44 ILE MD . 52529 1 396 . 1 . 1 44 44 ILE CA C 13 58.635 0.000 . 1 . . . . . 44 ILE CA . 52529 1 397 . 1 . 1 44 44 ILE CB C 13 40.847 0.000 . 1 . . . . . 44 ILE CB . 52529 1 398 . 1 . 1 44 44 ILE N N 15 119.207 0.011 . 1 . . . . . 44 ILE N . 52529 1 399 . 1 . 1 45 45 PHE H H 1 8.567 0.009 . 1 . . . . . 45 PHE H . 52529 1 400 . 1 . 1 45 45 PHE C C 13 174.657 0.000 . 1 . . . . . 45 PHE C . 52529 1 401 . 1 . 1 45 45 PHE CA C 13 56.274 0.000 . 1 . . . . . 45 PHE CA . 52529 1 402 . 1 . 1 45 45 PHE CB C 13 43.455 0.000 . 1 . . . . . 45 PHE CB . 52529 1 403 . 1 . 1 45 45 PHE N N 15 122.734 0.023 . 1 . . . . . 45 PHE N . 52529 1 404 . 1 . 1 46 46 ALA H H 1 9.086 0.005 . 1 . . . . . 46 ALA H . 52529 1 405 . 1 . 1 46 46 ALA HA H 1 3.652 0.000 . 1 . . . . . 46 ALA HA . 52529 1 406 . 1 . 1 46 46 ALA HB1 H 1 0.773 0.000 . 1 . . . . . 46 ALA MB . 52529 1 407 . 1 . 1 46 46 ALA HB2 H 1 0.773 0.000 . 1 . . . . . 46 ALA MB . 52529 1 408 . 1 . 1 46 46 ALA HB3 H 1 0.773 0.000 . 1 . . . . . 46 ALA MB . 52529 1 409 . 1 . 1 46 46 ALA C C 13 177.216 0.000 . 1 . . . . . 46 ALA C . 52529 1 410 . 1 . 1 46 46 ALA CA C 13 52.734 0.000 . 1 . . . . . 46 ALA CA . 52529 1 411 . 1 . 1 46 46 ALA CB C 13 16.300 0.000 . 1 . . . . . 46 ALA CB . 52529 1 412 . 1 . 1 46 46 ALA N N 15 133.186 0.002 . 1 . . . . . 46 ALA N . 52529 1 413 . 1 . 1 47 47 GLY H H 1 7.992 0.006 . 1 . . . . . 47 GLY H . 52529 1 414 . 1 . 1 47 47 GLY HA2 H 1 4.050 0.000 . 2 . . . . . 47 GLY HA2 . 52529 1 415 . 1 . 1 47 47 GLY HA3 H 1 3.392 0.000 . 2 . . . . . 47 GLY HA3 . 52529 1 416 . 1 . 1 47 47 GLY C C 13 173.611 0.000 . 1 . . . . . 47 GLY C . 52529 1 417 . 1 . 1 47 47 GLY CA C 13 45.538 0.000 . 1 . . . . . 47 GLY CA . 52529 1 418 . 1 . 1 47 47 GLY N N 15 102.504 0.033 . 1 . . . . . 47 GLY N . 52529 1 419 . 1 . 1 48 48 LYS H H 1 7.965 0.005 . 1 . . . . . 48 LYS H . 52529 1 420 . 1 . 1 48 48 LYS HA H 1 4.505 0.000 . 1 . . . . . 48 LYS HA . 52529 1 421 . 1 . 1 48 48 LYS HB2 H 1 1.825 0.000 . 2 . . . . . 48 LYS HB2 . 52529 1 422 . 1 . 1 48 48 LYS HB3 H 1 1.825 0.000 . 2 . . . . . 48 LYS HB3 . 52529 1 423 . 1 . 1 48 48 LYS HG2 H 1 1.446 0.000 . 2 . . . . . 48 LYS HG2 . 52529 1 424 . 1 . 1 48 48 LYS HG3 H 1 1.446 0.000 . 2 . . . . . 48 LYS HG3 . 52529 1 425 . 1 . 1 48 48 LYS HE2 H 1 3.103 0.000 . 2 . . . . . 48 LYS HE2 . 52529 1 426 . 1 . 1 48 48 LYS HE3 H 1 3.103 0.000 . 2 . . . . . 48 LYS HE3 . 52529 1 427 . 1 . 1 48 48 LYS CA C 13 54.803 0.000 . 1 . . . . . 48 LYS CA . 52529 1 428 . 1 . 1 48 48 LYS CB C 13 34.196 0.000 . 1 . . . . . 48 LYS CB . 52529 1 429 . 1 . 1 48 48 LYS N N 15 122.106 0.006 . 1 . . . . . 48 LYS N . 52529 1 430 . 1 . 1 49 49 GLN H H 1 8.568 0.001 . 1 . . . . . 49 GLN H . 52529 1 431 . 1 . 1 49 49 GLN C C 13 175.309 0.000 . 1 . . . . . 49 GLN C . 52529 1 432 . 1 . 1 49 49 GLN CA C 13 56.274 0.000 . 1 . . . . . 49 GLN CA . 52529 1 433 . 1 . 1 49 49 GLN CB C 13 28.984 0.000 . 1 . . . . . 49 GLN CB . 52529 1 434 . 1 . 1 49 49 GLN N N 15 122.765 0.008 . 1 . . . . . 49 GLN N . 52529 1 435 . 1 . 1 50 50 LEU H H 1 8.070 0.006 . 1 . . . . . 50 LEU H . 52529 1 436 . 1 . 1 50 50 LEU HA H 1 4.038 0.000 . 1 . . . . . 50 LEU HA . 52529 1 437 . 1 . 1 50 50 LEU HB2 H 1 1.503 0.000 . 2 . . . . . 50 LEU HB2 . 52529 1 438 . 1 . 1 50 50 LEU HB3 H 1 0.941 0.000 . 2 . . . . . 50 LEU HB3 . 52529 1 439 . 1 . 1 50 50 LEU HD11 H 1 0.445 0.000 . 2 . . . . . 50 LEU MD1 . 52529 1 440 . 1 . 1 50 50 LEU HD12 H 1 0.445 0.000 . 2 . . . . . 50 LEU MD1 . 52529 1 441 . 1 . 1 50 50 LEU HD13 H 1 0.445 0.000 . 2 . . . . . 50 LEU MD1 . 52529 1 442 . 1 . 1 50 50 LEU HD21 H 1 -0.225 0.000 . 2 . . . . . 50 LEU MD2 . 52529 1 443 . 1 . 1 50 50 LEU HD22 H 1 -0.225 0.000 . 2 . . . . . 50 LEU MD2 . 52529 1 444 . 1 . 1 50 50 LEU HD23 H 1 -0.225 0.000 . 2 . . . . . 50 LEU MD2 . 52529 1 445 . 1 . 1 50 50 LEU C C 13 176.895 0.000 . 1 . . . . . 50 LEU C . 52529 1 446 . 1 . 1 50 50 LEU CA C 13 55.034 0.000 . 1 . . . . . 50 LEU CA . 52529 1 447 . 1 . 1 50 50 LEU CB C 13 40.796 0.000 . 1 . . . . . 50 LEU CB . 52529 1 448 . 1 . 1 50 50 LEU N N 15 124.782 0.022 . 1 . . . . . 50 LEU N . 52529 1 449 . 1 . 1 51 51 GLU H H 1 8.414 0.006 . 1 . . . . . 51 GLU H . 52529 1 450 . 1 . 1 51 51 GLU HA H 1 4.376 0.000 . 1 . . . . . 51 GLU HA . 52529 1 451 . 1 . 1 51 51 GLU HB2 H 1 1.893 0.000 . 2 . . . . . 51 GLU HB2 . 52529 1 452 . 1 . 1 51 51 GLU HB3 H 1 1.893 0.000 . 2 . . . . . 51 GLU HB3 . 52529 1 453 . 1 . 1 51 51 GLU HG2 H 1 2.296 0.000 . 2 . . . . . 51 GLU HG2 . 52529 1 454 . 1 . 1 51 51 GLU HG3 H 1 2.296 0.000 . 2 . . . . . 51 GLU HG3 . 52529 1 455 . 1 . 1 51 51 GLU C C 13 175.052 0.000 . 1 . . . . . 51 GLU C . 52529 1 456 . 1 . 1 51 51 GLU CA C 13 56.364 0.000 . 1 . . . . . 51 GLU CA . 52529 1 457 . 1 . 1 51 51 GLU CB C 13 31.765 0.000 . 1 . . . . . 51 GLU CB . 52529 1 458 . 1 . 1 51 51 GLU N N 15 124.311 0.010 . 1 . . . . . 51 GLU N . 52529 1 459 . 1 . 1 52 52 ASP H H 1 8.162 0.006 . 1 . . . . . 52 ASP H . 52529 1 460 . 1 . 1 52 52 ASP HA H 1 4.280 0.000 . 1 . . . . . 52 ASP HA . 52529 1 461 . 1 . 1 52 52 ASP HB2 H 1 2.526 0.000 . 2 . . . . . 52 ASP HB2 . 52529 1 462 . 1 . 1 52 52 ASP HB3 H 1 2.526 0.000 . 2 . . . . . 52 ASP HB3 . 52529 1 463 . 1 . 1 52 52 ASP CA C 13 56.506 0.000 . 1 . . . . . 52 ASP CA . 52529 1 464 . 1 . 1 52 52 ASP CB C 13 40.886 0.000 . 1 . . . . . 52 ASP CB . 52529 1 465 . 1 . 1 52 52 ASP N N 15 119.758 0.007 . 1 . . . . . 52 ASP N . 52529 1 466 . 1 . 1 53 53 GLY C C 13 174.806 0.000 . 1 . . . . . 53 GLY C . 52529 1 467 . 1 . 1 53 53 GLY CA C 13 45.442 0.000 . 1 . . . . . 53 GLY CA . 52529 1 468 . 1 . 1 54 54 ARG H H 1 7.389 0.005 . 1 . . . . . 54 ARG H . 52529 1 469 . 1 . 1 54 54 ARG HA H 1 4.640 0.000 . 1 . . . . . 54 ARG HA . 52529 1 470 . 1 . 1 54 54 ARG HB2 H 1 2.196 0.000 . 2 . . . . . 54 ARG HB2 . 52529 1 471 . 1 . 1 54 54 ARG HB3 H 1 2.077 0.000 . 2 . . . . . 54 ARG HB3 . 52529 1 472 . 1 . 1 54 54 ARG HG2 H 1 1.765 0.000 . 2 . . . . . 54 ARG HG2 . 52529 1 473 . 1 . 1 54 54 ARG HG3 H 1 1.566 0.000 . 2 . . . . . 54 ARG HG3 . 52529 1 474 . 1 . 1 54 54 ARG HD2 H 1 3.061 0.000 . 2 . . . . . 54 ARG HD2 . 52529 1 475 . 1 . 1 54 54 ARG HD3 H 1 3.061 0.000 . 2 . . . . . 54 ARG HD3 . 52529 1 476 . 1 . 1 54 54 ARG C C 13 175.105 0.000 . 1 . . . . . 54 ARG C . 52529 1 477 . 1 . 1 54 54 ARG CA C 13 54.615 0.000 . 1 . . . . . 54 ARG CA . 52529 1 478 . 1 . 1 54 54 ARG CB C 13 32.567 0.000 . 1 . . . . . 54 ARG CB . 52529 1 479 . 1 . 1 54 54 ARG N N 15 119.328 0.011 . 1 . . . . . 54 ARG N . 52529 1 480 . 1 . 1 55 55 THR H H 1 8.793 0.006 . 1 . . . . . 55 THR H . 52529 1 481 . 1 . 1 55 55 THR HA H 1 5.182 0.000 . 1 . . . . . 55 THR HA . 52529 1 482 . 1 . 1 55 55 THR HB H 1 4.451 0.000 . 1 . . . . . 55 THR HB . 52529 1 483 . 1 . 1 55 55 THR HG21 H 1 1.044 0.000 . 1 . . . . . 55 THR MG . 52529 1 484 . 1 . 1 55 55 THR HG22 H 1 1.044 0.000 . 1 . . . . . 55 THR MG . 52529 1 485 . 1 . 1 55 55 THR HG23 H 1 1.044 0.000 . 1 . . . . . 55 THR MG . 52529 1 486 . 1 . 1 55 55 THR C C 13 176.462 0.000 . 1 . . . . . 55 THR C . 52529 1 487 . 1 . 1 55 55 THR CA C 13 59.952 0.000 . 1 . . . . . 55 THR CA . 52529 1 488 . 1 . 1 55 55 THR CB C 13 72.308 0.000 . 1 . . . . . 55 THR CB . 52529 1 489 . 1 . 1 55 55 THR N N 15 108.859 0.015 . 1 . . . . . 55 THR N . 52529 1 490 . 1 . 1 56 56 LEU H H 1 8.022 0.005 . 1 . . . . . 56 LEU H . 52529 1 491 . 1 . 1 56 56 LEU HA H 1 4.004 0.000 . 1 . . . . . 56 LEU HA . 52529 1 492 . 1 . 1 56 56 LEU HB2 H 1 2.050 0.000 . 2 . . . . . 56 LEU HB2 . 52529 1 493 . 1 . 1 56 56 LEU HB3 H 1 2.050 0.000 . 2 . . . . . 56 LEU HB3 . 52529 1 494 . 1 . 1 56 56 LEU C C 13 180.727 0.000 . 1 . . . . . 56 LEU C . 52529 1 495 . 1 . 1 56 56 LEU CA C 13 59.108 0.000 . 1 . . . . . 56 LEU CA . 52529 1 496 . 1 . 1 56 56 LEU CB C 13 40.132 0.000 . 1 . . . . . 56 LEU CB . 52529 1 497 . 1 . 1 56 56 LEU N N 15 118.037 0.011 . 1 . . . . . 56 LEU N . 52529 1 498 . 1 . 1 57 57 SER H H 1 8.491 0.005 . 1 . . . . . 57 SER H . 52529 1 499 . 1 . 1 57 57 SER HA H 1 4.180 0.000 . 1 . . . . . 57 SER HA . 52529 1 500 . 1 . 1 57 57 SER HB2 H 1 3.782 0.000 . 2 . . . . . 57 SER HB2 . 52529 1 501 . 1 . 1 57 57 SER HB3 H 1 3.685 0.000 . 2 . . . . . 57 SER HB3 . 52529 1 502 . 1 . 1 57 57 SER C C 13 178.133 0.000 . 1 . . . . . 57 SER C . 52529 1 503 . 1 . 1 57 57 SER CA C 13 60.534 0.000 . 1 . . . . . 57 SER CA . 52529 1 504 . 1 . 1 57 57 SER CB C 13 62.579 0.000 . 1 . . . . . 57 SER CB . 52529 1 505 . 1 . 1 57 57 SER N N 15 113.529 0.008 . 1 . . . . . 57 SER N . 52529 1 506 . 1 . 1 58 58 ASP H H 1 7.888 0.005 . 1 . . . . . 58 ASP H . 52529 1 507 . 1 . 1 58 58 ASP HA H 1 4.220 0.000 . 1 . . . . . 58 ASP HA . 52529 1 508 . 1 . 1 58 58 ASP HB2 H 1 2.931 0.000 . 2 . . . . . 58 ASP HB2 . 52529 1 509 . 1 . 1 58 58 ASP HB3 H 1 2.931 0.000 . 2 . . . . . 58 ASP HB3 . 52529 1 510 . 1 . 1 58 58 ASP C C 13 177.215 0.000 . 1 . . . . . 58 ASP C . 52529 1 511 . 1 . 1 58 58 ASP CA C 13 57.442 0.000 . 1 . . . . . 58 ASP CA . 52529 1 512 . 1 . 1 58 58 ASP CB C 13 40.234 0.000 . 1 . . . . . 58 ASP CB . 52529 1 513 . 1 . 1 58 58 ASP N N 15 124.559 0.005 . 1 . . . . . 58 ASP N . 52529 1 514 . 1 . 1 59 59 TYR H H 1 7.235 0.005 . 1 . . . . . 59 TYR H . 52529 1 515 . 1 . 1 59 59 TYR HA H 1 4.570 0.000 . 1 . . . . . 59 TYR HA . 52529 1 516 . 1 . 1 59 59 TYR HB2 H 1 2.469 0.000 . 2 . . . . . 59 TYR HB2 . 52529 1 517 . 1 . 1 59 59 TYR HB3 H 1 3.408 0.000 . 2 . . . . . 59 TYR HB3 . 52529 1 518 . 1 . 1 59 59 TYR C C 13 174.558 0.000 . 1 . . . . . 59 TYR C . 52529 1 519 . 1 . 1 59 59 TYR CA C 13 58.297 0.000 . 1 . . . . . 59 TYR CA . 52529 1 520 . 1 . 1 59 59 TYR CB C 13 40.016 0.000 . 1 . . . . . 59 TYR CB . 52529 1 521 . 1 . 1 59 59 TYR N N 15 115.851 0.012 . 1 . . . . . 59 TYR N . 52529 1 522 . 1 . 1 60 60 ASN H H 1 8.119 0.005 . 1 . . . . . 60 ASN H . 52529 1 523 . 1 . 1 60 60 ASN HA H 1 4.290 0.000 . 1 . . . . . 60 ASN HA . 52529 1 524 . 1 . 1 60 60 ASN HB2 H 1 3.230 0.000 . 2 . . . . . 60 ASN HB2 . 52529 1 525 . 1 . 1 60 60 ASN HB3 H 1 2.723 0.000 . 2 . . . . . 60 ASN HB3 . 52529 1 526 . 1 . 1 60 60 ASN C C 13 174.172 0.000 . 1 . . . . . 60 ASN C . 52529 1 527 . 1 . 1 60 60 ASN CA C 13 54.442 0.000 . 1 . . . . . 60 ASN CA . 52529 1 528 . 1 . 1 60 60 ASN CB C 13 37.342 0.000 . 1 . . . . . 60 ASN CB . 52529 1 529 . 1 . 1 60 60 ASN N N 15 115.986 0.025 . 1 . . . . . 60 ASN N . 52529 1 530 . 1 . 1 61 61 ILE H H 1 7.117 0.006 . 1 . . . . . 61 ILE H . 52529 1 531 . 1 . 1 61 61 ILE HA H 1 3.301 0.000 . 1 . . . . . 61 ILE HA . 52529 1 532 . 1 . 1 61 61 ILE HB H 1 1.322 0.000 . 1 . . . . . 61 ILE HB . 52529 1 533 . 1 . 1 61 61 ILE C C 13 174.463 0.000 . 1 . . . . . 61 ILE C . 52529 1 534 . 1 . 1 61 61 ILE CA C 13 62.381 0.000 . 1 . . . . . 61 ILE CA . 52529 1 535 . 1 . 1 61 61 ILE CB C 13 36.845 0.000 . 1 . . . . . 61 ILE CB . 52529 1 536 . 1 . 1 61 61 ILE N N 15 118.844 0.001 . 1 . . . . . 61 ILE N . 52529 1 537 . 1 . 1 62 62 GLN H H 1 7.580 0.005 . 1 . . . . . 62 GLN H . 52529 1 538 . 1 . 1 62 62 GLN HA H 1 4.429 0.000 . 1 . . . . . 62 GLN HA . 52529 1 539 . 1 . 1 62 62 GLN HB2 H 1 1.826 0.000 . 2 . . . . . 62 GLN HB2 . 52529 1 540 . 1 . 1 62 62 GLN HB3 H 1 1.826 0.000 . 2 . . . . . 62 GLN HB3 . 52529 1 541 . 1 . 1 62 62 GLN HG2 H 1 2.250 0.000 . 2 . . . . . 62 GLN HG2 . 52529 1 542 . 1 . 1 62 62 GLN HG3 H 1 2.250 0.000 . 2 . . . . . 62 GLN HG3 . 52529 1 543 . 1 . 1 62 62 GLN C C 13 175.742 0.000 . 1 . . . . . 62 GLN C . 52529 1 544 . 1 . 1 62 62 GLN CA C 13 53.637 0.000 . 1 . . . . . 62 GLN CA . 52529 1 545 . 1 . 1 62 62 GLN CB C 13 31.565 0.000 . 1 . . . . . 62 GLN CB . 52529 1 546 . 1 . 1 62 62 GLN N N 15 125.023 0.010 . 1 . . . . . 62 GLN N . 52529 1 547 . 1 . 1 63 63 LYS H H 1 8.455 0.007 . 1 . . . . . 63 LYS H . 52529 1 548 . 1 . 1 63 63 LYS HA H 1 3.482 0.000 . 1 . . . . . 63 LYS HA . 52529 1 549 . 1 . 1 63 63 LYS C C 13 175.607 0.000 . 1 . . . . . 63 LYS C . 52529 1 550 . 1 . 1 63 63 LYS CA C 13 57.975 0.000 . 1 . . . . . 63 LYS CA . 52529 1 551 . 1 . 1 63 63 LYS CB C 13 32.387 0.000 . 1 . . . . . 63 LYS CB . 52529 1 552 . 1 . 1 63 63 LYS N N 15 120.621 0.012 . 1 . . . . . 63 LYS N . 52529 1 553 . 1 . 1 64 64 GLU H H 1 9.309 0.006 . 1 . . . . . 64 GLU H . 52529 1 554 . 1 . 1 64 64 GLU HA H 1 3.251 0.000 . 1 . . . . . 64 GLU HA . 52529 1 555 . 1 . 1 64 64 GLU HB2 H 1 2.410 0.000 . 2 . . . . . 64 GLU HB2 . 52529 1 556 . 1 . 1 64 64 GLU HB3 H 1 2.410 0.000 . 2 . . . . . 64 GLU HB3 . 52529 1 557 . 1 . 1 64 64 GLU HG2 H 1 2.210 0.000 . 2 . . . . . 64 GLU HG2 . 52529 1 558 . 1 . 1 64 64 GLU HG3 H 1 2.210 0.000 . 2 . . . . . 64 GLU HG3 . 52529 1 559 . 1 . 1 64 64 GLU C C 13 175.127 0.000 . 1 . . . . . 64 GLU C . 52529 1 560 . 1 . 1 64 64 GLU CA C 13 58.385 0.000 . 1 . . . . . 64 GLU CA . 52529 1 561 . 1 . 1 64 64 GLU CB C 13 25.883 0.000 . 1 . . . . . 64 GLU CB . 52529 1 562 . 1 . 1 64 64 GLU N N 15 114.527 0.007 . 1 . . . . . 64 GLU N . 52529 1 563 . 1 . 1 65 65 SER H H 1 7.608 0.005 . 1 . . . . . 65 SER H . 52529 1 564 . 1 . 1 65 65 SER HA H 1 4.572 0.000 . 1 . . . . . 65 SER HA . 52529 1 565 . 1 . 1 65 65 SER HB2 H 1 3.841 0.000 . 2 . . . . . 65 SER HB2 . 52529 1 566 . 1 . 1 65 65 SER HB3 H 1 3.560 0.000 . 2 . . . . . 65 SER HB3 . 52529 1 567 . 1 . 1 65 65 SER C C 13 171.916 0.000 . 1 . . . . . 65 SER C . 52529 1 568 . 1 . 1 65 65 SER CA C 13 60.832 0.000 . 1 . . . . . 65 SER CA . 52529 1 569 . 1 . 1 65 65 SER CB C 13 64.939 0.000 . 1 . . . . . 65 SER CB . 52529 1 570 . 1 . 1 65 65 SER N N 15 115.023 0.009 . 1 . . . . . 65 SER N . 52529 1 571 . 1 . 1 66 66 THR H H 1 8.672 0.005 . 1 . . . . . 66 THR H . 52529 1 572 . 1 . 1 66 66 THR HA H 1 5.269 0.000 . 1 . . . . . 66 THR HA . 52529 1 573 . 1 . 1 66 66 THR HB H 1 4.029 0.000 . 1 . . . . . 66 THR HB . 52529 1 574 . 1 . 1 66 66 THR HG21 H 1 0.898 0.000 . 1 . . . . . 66 THR MG . 52529 1 575 . 1 . 1 66 66 THR HG22 H 1 0.898 0.000 . 1 . . . . . 66 THR MG . 52529 1 576 . 1 . 1 66 66 THR HG23 H 1 0.898 0.000 . 1 . . . . . 66 THR MG . 52529 1 577 . 1 . 1 66 66 THR C C 13 173.488 0.000 . 1 . . . . . 66 THR C . 52529 1 578 . 1 . 1 66 66 THR CA C 13 62.126 0.000 . 1 . . . . . 66 THR CA . 52529 1 579 . 1 . 1 66 66 THR CB C 13 70.054 0.000 . 1 . . . . . 66 THR CB . 52529 1 580 . 1 . 1 66 66 THR N N 15 117.454 0.012 . 1 . . . . . 66 THR N . 52529 1 581 . 1 . 1 67 67 LEU H H 1 9.312 0.005 . 1 . . . . . 67 LEU H . 52529 1 582 . 1 . 1 67 67 LEU HA H 1 5.103 0.000 . 1 . . . . . 67 LEU HA . 52529 1 583 . 1 . 1 67 67 LEU HB2 H 1 1.535 0.000 . 2 . . . . . 67 LEU HB2 . 52529 1 584 . 1 . 1 67 67 LEU HB3 H 1 1.535 0.000 . 2 . . . . . 67 LEU HB3 . 52529 1 585 . 1 . 1 67 67 LEU HD11 H 1 0.652 0.000 . 2 . . . . . 67 LEU MD1 . 52529 1 586 . 1 . 1 67 67 LEU HD12 H 1 0.652 0.000 . 2 . . . . . 67 LEU MD1 . 52529 1 587 . 1 . 1 67 67 LEU HD13 H 1 0.652 0.000 . 2 . . . . . 67 LEU MD1 . 52529 1 588 . 1 . 1 67 67 LEU HD21 H 1 0.652 0.000 . 2 . . . . . 67 LEU MD2 . 52529 1 589 . 1 . 1 67 67 LEU HD22 H 1 0.652 0.000 . 2 . . . . . 67 LEU MD2 . 52529 1 590 . 1 . 1 67 67 LEU HD23 H 1 0.652 0.000 . 2 . . . . . 67 LEU MD2 . 52529 1 591 . 1 . 1 67 67 LEU C C 13 174.947 0.000 . 1 . . . . . 67 LEU C . 52529 1 592 . 1 . 1 67 67 LEU CA C 13 54.356 0.000 . 1 . . . . . 67 LEU CA . 52529 1 593 . 1 . 1 67 67 LEU CB C 13 44.711 0.000 . 1 . . . . . 67 LEU CB . 52529 1 594 . 1 . 1 67 67 LEU N N 15 128.412 0.021 . 1 . . . . . 67 LEU N . 52529 1 595 . 1 . 1 68 68 HIS H H 1 8.816 0.006 . 1 . . . . . 68 HIS H . 52529 1 596 . 1 . 1 68 68 HIS HA H 1 5.054 0.000 . 1 . . . . . 68 HIS HA . 52529 1 597 . 1 . 1 68 68 HIS HB2 H 1 2.816 0.000 . 2 . . . . . 68 HIS HB2 . 52529 1 598 . 1 . 1 68 68 HIS HB3 H 1 2.943 0.000 . 2 . . . . . 68 HIS HB3 . 52529 1 599 . 1 . 1 68 68 HIS C C 13 174.361 0.000 . 1 . . . . . 68 HIS C . 52529 1 600 . 1 . 1 68 68 HIS CA C 13 56.441 0.000 . 1 . . . . . 68 HIS CA . 52529 1 601 . 1 . 1 68 68 HIS CB C 13 33.163 0.000 . 1 . . . . . 68 HIS CB . 52529 1 602 . 1 . 1 68 68 HIS N N 15 118.218 0.010 . 1 . . . . . 68 HIS N . 52529 1 603 . 1 . 1 69 69 LEU H H 1 7.884 0.005 . 1 . . . . . 69 LEU H . 52529 1 604 . 1 . 1 69 69 LEU HA H 1 5.102 0.000 . 1 . . . . . 69 LEU HA . 52529 1 605 . 1 . 1 69 69 LEU HB2 H 1 1.457 0.000 . 2 . . . . . 69 LEU HB2 . 52529 1 606 . 1 . 1 69 69 LEU HB3 H 1 1.790 0.000 . 2 . . . . . 69 LEU HB3 . 52529 1 607 . 1 . 1 69 69 LEU HG H 1 1.323 0.000 . 1 . . . . . 69 LEU HG . 52529 1 608 . 1 . 1 69 69 LEU HD11 H 1 0.774 0.000 . 2 . . . . . 69 LEU MD1 . 52529 1 609 . 1 . 1 69 69 LEU HD12 H 1 0.774 0.000 . 2 . . . . . 69 LEU MD1 . 52529 1 610 . 1 . 1 69 69 LEU HD13 H 1 0.774 0.000 . 2 . . . . . 69 LEU MD1 . 52529 1 611 . 1 . 1 69 69 LEU HD21 H 1 0.774 0.000 . 2 . . . . . 69 LEU MD2 . 52529 1 612 . 1 . 1 69 69 LEU HD22 H 1 0.774 0.000 . 2 . . . . . 69 LEU MD2 . 52529 1 613 . 1 . 1 69 69 LEU HD23 H 1 0.774 0.000 . 2 . . . . . 69 LEU MD2 . 52529 1 614 . 1 . 1 69 69 LEU C C 13 176.196 0.000 . 1 . . . . . 69 LEU C . 52529 1 615 . 1 . 1 69 69 LEU CA C 13 55.308 0.000 . 1 . . . . . 69 LEU CA . 52529 1 616 . 1 . 1 69 69 LEU CB C 13 43.471 0.000 . 1 . . . . . 69 LEU CB . 52529 1 617 . 1 . 1 69 69 LEU N N 15 122.610 0.018 . 1 . . . . . 69 LEU N . 52529 1 618 . 1 . 1 70 70 VAL H H 1 8.834 0.006 . 1 . . . . . 70 VAL H . 52529 1 619 . 1 . 1 70 70 VAL HA H 1 4.574 0.000 . 1 . . . . . 70 VAL HA . 52529 1 620 . 1 . 1 70 70 VAL HB H 1 2.117 0.000 . 1 . . . . . 70 VAL HB . 52529 1 621 . 1 . 1 70 70 VAL HG11 H 1 0.805 0.000 . 2 . . . . . 70 VAL MG1 . 52529 1 622 . 1 . 1 70 70 VAL HG12 H 1 0.805 0.000 . 2 . . . . . 70 VAL MG1 . 52529 1 623 . 1 . 1 70 70 VAL HG13 H 1 0.805 0.000 . 2 . . . . . 70 VAL MG1 . 52529 1 624 . 1 . 1 70 70 VAL HG21 H 1 0.663 0.000 . 2 . . . . . 70 VAL MG2 . 52529 1 625 . 1 . 1 70 70 VAL HG22 H 1 0.663 0.000 . 2 . . . . . 70 VAL MG2 . 52529 1 626 . 1 . 1 70 70 VAL HG23 H 1 0.663 0.000 . 2 . . . . . 70 VAL MG2 . 52529 1 627 . 1 . 1 70 70 VAL C C 13 174.986 0.000 . 1 . . . . . 70 VAL C . 52529 1 628 . 1 . 1 70 70 VAL CA C 13 59.185 0.000 . 1 . . . . . 70 VAL CA . 52529 1 629 . 1 . 1 70 70 VAL CB C 13 35.804 0.000 . 1 . . . . . 70 VAL CB . 52529 1 630 . 1 . 1 70 70 VAL N N 15 115.735 0.017 . 1 . . . . . 70 VAL N . 52529 1 631 . 1 . 1 71 71 LEU H H 1 8.285 0.006 . 1 . . . . . 71 LEU H . 52529 1 632 . 1 . 1 71 71 LEU HA H 1 4.436 0.000 . 1 . . . . . 71 LEU HA . 52529 1 633 . 1 . 1 71 71 LEU HB2 H 1 1.561 0.000 . 2 . . . . . 71 LEU HB2 . 52529 1 634 . 1 . 1 71 71 LEU HB3 H 1 1.561 0.000 . 2 . . . . . 71 LEU HB3 . 52529 1 635 . 1 . 1 71 71 LEU HD11 H 1 0.886 0.000 . 2 . . . . . 71 LEU MD1 . 52529 1 636 . 1 . 1 71 71 LEU HD12 H 1 0.886 0.000 . 2 . . . . . 71 LEU MD1 . 52529 1 637 . 1 . 1 71 71 LEU HD13 H 1 0.886 0.000 . 2 . . . . . 71 LEU MD1 . 52529 1 638 . 1 . 1 71 71 LEU HD21 H 1 0.886 0.000 . 2 . . . . . 71 LEU MD2 . 52529 1 639 . 1 . 1 71 71 LEU HD22 H 1 0.886 0.000 . 2 . . . . . 71 LEU MD2 . 52529 1 640 . 1 . 1 71 71 LEU HD23 H 1 0.886 0.000 . 2 . . . . . 71 LEU MD2 . 52529 1 641 . 1 . 1 71 71 LEU C C 13 177.609 0.000 . 1 . . . . . 71 LEU C . 52529 1 642 . 1 . 1 71 71 LEU CA C 13 55.389 0.000 . 1 . . . . . 71 LEU CA . 52529 1 643 . 1 . 1 71 71 LEU CB C 13 42.292 0.000 . 1 . . . . . 71 LEU CB . 52529 1 644 . 1 . 1 71 71 LEU N N 15 120.917 0.011 . 1 . . . . . 71 LEU N . 52529 1 645 . 1 . 1 72 72 ARG H H 1 8.207 0.005 . 1 . . . . . 72 ARG H . 52529 1 646 . 1 . 1 72 72 ARG HA H 1 4.021 0.000 . 1 . . . . . 72 ARG HA . 52529 1 647 . 1 . 1 72 72 ARG HB2 H 1 1.625 0.000 . 2 . . . . . 72 ARG HB2 . 52529 1 648 . 1 . 1 72 72 ARG HB3 H 1 1.625 0.000 . 2 . . . . . 72 ARG HB3 . 52529 1 649 . 1 . 1 72 72 ARG HG2 H 1 1.286 0.000 . 2 . . . . . 72 ARG HG2 . 52529 1 650 . 1 . 1 72 72 ARG HG3 H 1 1.286 0.000 . 2 . . . . . 72 ARG HG3 . 52529 1 651 . 1 . 1 72 72 ARG HD2 H 1 3.006 0.000 . 2 . . . . . 72 ARG HD2 . 52529 1 652 . 1 . 1 72 72 ARG HD3 H 1 3.006 0.000 . 2 . . . . . 72 ARG HD3 . 52529 1 653 . 1 . 1 72 72 ARG C C 13 175.303 0.000 . 1 . . . . . 72 ARG C . 52529 1 654 . 1 . 1 72 72 ARG CA C 13 56.266 0.000 . 1 . . . . . 72 ARG CA . 52529 1 655 . 1 . 1 72 72 ARG CB C 13 30.943 0.000 . 1 . . . . . 72 ARG CB . 52529 1 656 . 1 . 1 72 72 ARG N N 15 123.122 0.004 . 1 . . . . . 72 ARG N . 52529 1 657 . 1 . 1 73 73 LEU H H 1 8.254 0.005 . 1 . . . . . 73 LEU H . 52529 1 658 . 1 . 1 73 73 LEU HA H 1 4.357 0.000 . 1 . . . . . 73 LEU HA . 52529 1 659 . 1 . 1 73 73 LEU HB2 H 1 1.539 0.000 . 2 . . . . . 73 LEU HB2 . 52529 1 660 . 1 . 1 73 73 LEU HB3 H 1 1.539 0.000 . 2 . . . . . 73 LEU HB3 . 52529 1 661 . 1 . 1 73 73 LEU HD11 H 1 0.839 0.000 . 2 . . . . . 73 LEU MD1 . 52529 1 662 . 1 . 1 73 73 LEU HD12 H 1 0.839 0.000 . 2 . . . . . 73 LEU MD1 . 52529 1 663 . 1 . 1 73 73 LEU HD13 H 1 0.839 0.000 . 2 . . . . . 73 LEU MD1 . 52529 1 664 . 1 . 1 73 73 LEU HD21 H 1 0.839 0.000 . 2 . . . . . 73 LEU MD2 . 52529 1 665 . 1 . 1 73 73 LEU HD22 H 1 0.839 0.000 . 2 . . . . . 73 LEU MD2 . 52529 1 666 . 1 . 1 73 73 LEU HD23 H 1 0.839 0.000 . 2 . . . . . 73 LEU MD2 . 52529 1 667 . 1 . 1 73 73 LEU C C 13 176.997 0.000 . 1 . . . . . 73 LEU C . 52529 1 668 . 1 . 1 73 73 LEU CA C 13 54.925 0.000 . 1 . . . . . 73 LEU CA . 52529 1 669 . 1 . 1 73 73 LEU CB C 13 42.272 0.000 . 1 . . . . . 73 LEU CB . 52529 1 670 . 1 . 1 73 73 LEU N N 15 124.898 0.000 . 1 . . . . . 73 LEU N . 52529 1 671 . 1 . 1 74 74 ARG H H 1 8.416 0.005 . 1 . . . . . 74 ARG H . 52529 1 672 . 1 . 1 74 74 ARG HA H 1 4.260 0.000 . 1 . . . . . 74 ARG HA . 52529 1 673 . 1 . 1 74 74 ARG HB2 H 1 1.718 0.000 . 2 . . . . . 74 ARG HB2 . 52529 1 674 . 1 . 1 74 74 ARG HB3 H 1 1.718 0.000 . 2 . . . . . 74 ARG HB3 . 52529 1 675 . 1 . 1 74 74 ARG HD2 H 1 3.155 0.000 . 2 . . . . . 74 ARG HD2 . 52529 1 676 . 1 . 1 74 74 ARG HD3 H 1 3.155 0.000 . 2 . . . . . 74 ARG HD3 . 52529 1 677 . 1 . 1 74 74 ARG C C 13 176.337 0.000 . 1 . . . . . 74 ARG C . 52529 1 678 . 1 . 1 74 74 ARG CA C 13 56.472 0.000 . 1 . . . . . 74 ARG CA . 52529 1 679 . 1 . 1 74 74 ARG CB C 13 30.706 0.000 . 1 . . . . . 74 ARG CB . 52529 1 680 . 1 . 1 74 74 ARG N N 15 122.795 0.008 . 1 . . . . . 74 ARG N . 52529 1 681 . 1 . 1 75 75 GLY H H 1 8.425 0.005 . 1 . . . . . 75 GLY H . 52529 1 682 . 1 . 1 75 75 GLY HA2 H 1 3.903 0.000 . 2 . . . . . 75 GLY HA2 . 52529 1 683 . 1 . 1 75 75 GLY HA3 H 1 3.903 0.000 . 2 . . . . . 75 GLY HA3 . 52529 1 684 . 1 . 1 75 75 GLY C C 13 173.493 0.000 . 1 . . . . . 75 GLY C . 52529 1 685 . 1 . 1 75 75 GLY CA C 13 45.363 0.000 . 1 . . . . . 75 GLY CA . 52529 1 686 . 1 . 1 75 75 GLY N N 15 111.047 0.019 . 1 . . . . . 75 GLY N . 52529 1 687 . 1 . 1 76 76 GLY H H 1 7.885 0.006 . 1 . . . . . 76 GLY H . 52529 1 688 . 1 . 1 76 76 GLY HA2 H 1 3.683 0.000 . 2 . . . . . 76 GLY HA2 . 52529 1 689 . 1 . 1 76 76 GLY HA3 H 1 3.981 0.000 . 2 . . . . . 76 GLY HA3 . 52529 1 690 . 1 . 1 76 76 GLY CA C 13 45.852 0.000 . 1 . . . . . 76 GLY CA . 52529 1 691 . 1 . 1 76 76 GLY N N 15 115.192 0.018 . 1 . . . . . 76 GLY N . 52529 1 stop_ save_