data_51228 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51228 _Entry.Title ; Sidechain chemical shift assignments of fully protonated SH3 of chicken alpha-spectrin through 5D and 4D experiments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-13 _Entry.Accession_date 2021-12-13 _Entry.Last_release_date 2021-12-13 _Entry.Original_release_date 2021-12-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexander Klein . . . . 51228 2 Suresh Vasa . K. . . 51228 3 Benedikt Soldner . . . . 51228 4 Kristof Grohe . . . . 51228 5 Rasmus Linser . . . 0000-0001-8983-2935 51228 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51228 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 51228 '15N chemical shifts' 51 51228 '1H chemical shifts' 303 51228 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-05 2021-12-13 update BMRB 'update entry citation' 51228 1 . . 2022-02-22 2021-12-13 original author 'original release' 51228 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51228 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35147439 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unambiguous Side-Chain Assignments for Solid-State NMR Structure Elucidation of Nondeuterated Proteins via a Combined 5D/4D Side-Chain-to-Backbone Experiment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 7 _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 1644 _Citation.Page_last 1651 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Klein . . . . 51228 1 2 Suresh Vasa . K. . . 51228 1 3 Benedikt Soldner . . . . 51228 1 4 Kristof Grohe . . . . 51228 1 5 Rasmus Linser . . . . 51228 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51228 _Assembly.ID 1 _Assembly.Name 'SH3 of chicken alpha-spectrin' _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 7200 _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 SH3 1 $entity_1 . . yes native no no . . . 51228 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51228 _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 ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7200 _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 PDB 2NUZ . . . . . . . . . . . . . . . . 51228 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 . 51228 1 2 . ASP . 51228 1 3 . GLU . 51228 1 4 . THR . 51228 1 5 . GLY . 51228 1 6 . LYS . 51228 1 7 . GLU . 51228 1 8 . LEU . 51228 1 9 . VAL . 51228 1 10 . LEU . 51228 1 11 . ALA . 51228 1 12 . LEU . 51228 1 13 . TYR . 51228 1 14 . ASP . 51228 1 15 . TYR . 51228 1 16 . GLN . 51228 1 17 . GLU . 51228 1 18 . LYS . 51228 1 19 . SER . 51228 1 20 . PRO . 51228 1 21 . ARG . 51228 1 22 . GLU . 51228 1 23 . VAL . 51228 1 24 . THR . 51228 1 25 . MET . 51228 1 26 . LYS . 51228 1 27 . LYS . 51228 1 28 . GLY . 51228 1 29 . ASP . 51228 1 30 . ILE . 51228 1 31 . LEU . 51228 1 32 . THR . 51228 1 33 . LEU . 51228 1 34 . LEU . 51228 1 35 . ASN . 51228 1 36 . SER . 51228 1 37 . THR . 51228 1 38 . ASN . 51228 1 39 . LYS . 51228 1 40 . ASP . 51228 1 41 . TRP . 51228 1 42 . TRP . 51228 1 43 . LYS . 51228 1 44 . VAL . 51228 1 45 . GLU . 51228 1 46 . VAL . 51228 1 47 . ASN . 51228 1 48 . ASP . 51228 1 49 . ARG . 51228 1 50 . GLN . 51228 1 51 . GLY . 51228 1 52 . PHE . 51228 1 53 . VAL . 51228 1 54 . PRO . 51228 1 55 . ALA . 51228 1 56 . ALA . 51228 1 57 . TYR . 51228 1 58 . VAL . 51228 1 59 . LYS . 51228 1 60 . LYS . 51228 1 61 . LEU . 51228 1 62 . ASP . 51228 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 51228 1 . ASP 2 2 51228 1 . GLU 3 3 51228 1 . THR 4 4 51228 1 . GLY 5 5 51228 1 . LYS 6 6 51228 1 . GLU 7 7 51228 1 . LEU 8 8 51228 1 . VAL 9 9 51228 1 . LEU 10 10 51228 1 . ALA 11 11 51228 1 . LEU 12 12 51228 1 . TYR 13 13 51228 1 . ASP 14 14 51228 1 . TYR 15 15 51228 1 . GLN 16 16 51228 1 . GLU 17 17 51228 1 . LYS 18 18 51228 1 . SER 19 19 51228 1 . PRO 20 20 51228 1 . ARG 21 21 51228 1 . GLU 22 22 51228 1 . VAL 23 23 51228 1 . THR 24 24 51228 1 . MET 25 25 51228 1 . LYS 26 26 51228 1 . LYS 27 27 51228 1 . GLY 28 28 51228 1 . ASP 29 29 51228 1 . ILE 30 30 51228 1 . LEU 31 31 51228 1 . THR 32 32 51228 1 . LEU 33 33 51228 1 . LEU 34 34 51228 1 . ASN 35 35 51228 1 . SER 36 36 51228 1 . THR 37 37 51228 1 . ASN 38 38 51228 1 . LYS 39 39 51228 1 . ASP 40 40 51228 1 . TRP 41 41 51228 1 . TRP 42 42 51228 1 . LYS 43 43 51228 1 . VAL 44 44 51228 1 . GLU 45 45 51228 1 . VAL 46 46 51228 1 . ASN 47 47 51228 1 . ASP 48 48 51228 1 . ARG 49 49 51228 1 . GLN 50 50 51228 1 . GLY 51 51 51228 1 . PHE 52 52 51228 1 . VAL 53 53 51228 1 . PRO 54 54 51228 1 . ALA 55 55 51228 1 . ALA 56 56 51228 1 . TYR 57 57 51228 1 . VAL 58 58 51228 1 . LYS 59 59 51228 1 . LYS 60 60 51228 1 . LEU 61 61 51228 1 . ASP 62 62 51228 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 51228 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 51228 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 51228 _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)' . . plasmid . . pET3d . . . 51228 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51228 _Sample.ID 1 _Sample.Name '1H SH3' _Sample.Type microcrystalline _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 'SH3 of chicken alpha-spectrin' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mg . . . . 51228 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 51228 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'microcrystalline 1H SH3' _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 8 . pH 51228 1 temperature 298 . K 51228 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51228 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51228 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51228 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51228 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51228 _Software.ID 3 _Software.Type . _Software.Name SSA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51228 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51228 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51228 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51228 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51228 _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 '5D HCCNH' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51228 1 2 '4D HCCH' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51228 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51228 _Computing_platform.ID 1 _Computing_platform.Name 'LiDO 3' _Computing_platform.Reference_ID . _Computing_platform.Site 'TU Dortmund' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 51228 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H SH3' _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 na . . . . ppm 0.0 internal indirect 4 . . . . . 51228 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 51228 1 N 15 DSS na . . . . ppm 0.0 internal indirect 10 . . . . . 51228 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 51228 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SH3 side chains' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '5D HCCNH' . . . 51228 1 2 '4D HCCH' . . . 51228 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 2 $software_2 . . 51228 1 4 $software_4 . . 51228 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 7 7 GLU C C 13 174.762 0.000 . 1 . . . . . 7 GLU C . 51228 1 2 . 1 . 1 8 8 LEU H H 1 8.124 0.000 . 1 . . . . . 8 LEU H . 51228 1 3 . 1 . 1 8 8 LEU HA H 1 5.423 0.000 . 1 . . . . . 8 LEU HA . 51228 1 4 . 1 . 1 8 8 LEU HB2 H 1 1.593 0.000 . 2 . . . . . 8 LEU HB2 . 51228 1 5 . 1 . 1 8 8 LEU HB3 H 1 1.241 0.000 . 2 . . . . . 8 LEU HB3 . 51228 1 6 . 1 . 1 8 8 LEU HG H 1 1.141 0.000 . 1 . . . . . 8 LEU HG . 51228 1 7 . 1 . 1 8 8 LEU HD21 H 1 0.767 0.000 . 2 . . . . . 8 LEU QD2 . 51228 1 8 . 1 . 1 8 8 LEU HD22 H 1 0.767 0.000 . 2 . . . . . 8 LEU QD2 . 51228 1 9 . 1 . 1 8 8 LEU HD23 H 1 0.767 0.000 . 2 . . . . . 8 LEU QD2 . 51228 1 10 . 1 . 1 8 8 LEU C C 13 177.186 0.000 . 1 . . . . . 8 LEU C . 51228 1 11 . 1 . 1 8 8 LEU CA C 13 53.018 0.000 . 1 . . . . . 8 LEU CA . 51228 1 12 . 1 . 1 8 8 LEU CB C 13 46.045 0.000 . 1 . . . . . 8 LEU CB . 51228 1 13 . 1 . 1 8 8 LEU CG C 13 26.273 0.000 . 1 . . . . . 8 LEU CG . 51228 1 14 . 1 . 1 8 8 LEU CD2 C 13 22.394 0.000 . 1 . . . . . 8 LEU CD2 . 51228 1 15 . 1 . 1 8 8 LEU N N 15 120.774 0.000 . 1 . . . . . 8 LEU N . 51228 1 16 . 1 . 1 9 9 VAL H H 1 9.164 0.000 . 1 . . . . . 9 VAL H . 51228 1 17 . 1 . 1 9 9 VAL HA H 1 5.397 0.000 . 1 . . . . . 9 VAL HA . 51228 1 18 . 1 . 1 9 9 VAL HB H 1 2.138 0.000 . 1 . . . . . 9 VAL HB . 51228 1 19 . 1 . 1 9 9 VAL HG11 H 1 1.265 0.000 . 2 . . . . . 9 VAL QG1 . 51228 1 20 . 1 . 1 9 9 VAL HG12 H 1 1.265 0.000 . 2 . . . . . 9 VAL QG1 . 51228 1 21 . 1 . 1 9 9 VAL HG13 H 1 1.265 0.000 . 2 . . . . . 9 VAL QG1 . 51228 1 22 . 1 . 1 9 9 VAL HG21 H 1 0.935 0.000 . 2 . . . . . 9 VAL QG2 . 51228 1 23 . 1 . 1 9 9 VAL HG22 H 1 0.935 0.000 . 2 . . . . . 9 VAL QG2 . 51228 1 24 . 1 . 1 9 9 VAL HG23 H 1 0.935 0.000 . 2 . . . . . 9 VAL QG2 . 51228 1 25 . 1 . 1 9 9 VAL C C 13 172.897 0.000 . 1 . . . . . 9 VAL C . 51228 1 26 . 1 . 1 9 9 VAL CA C 13 57.671 0.000 . 1 . . . . . 9 VAL CA . 51228 1 27 . 1 . 1 9 9 VAL CB C 13 35.594 0.000 . 1 . . . . . 9 VAL CB . 51228 1 28 . 1 . 1 9 9 VAL CG1 C 13 23.560 0.000 . 1 . . . . . 9 VAL CG1 . 51228 1 29 . 1 . 1 9 9 VAL CG2 C 13 20.394 0.000 . 1 . . . . . 9 VAL CG2 . 51228 1 30 . 1 . 1 9 9 VAL N N 15 111.344 0.000 . 1 . . . . . 9 VAL N . 51228 1 31 . 1 . 1 10 10 LEU H H 1 9.221 0.000 . 1 . . . . . 10 LEU H . 51228 1 32 . 1 . 1 10 10 LEU HA H 1 5.022 0.000 . 1 . . . . . 10 LEU HA . 51228 1 33 . 1 . 1 10 10 LEU HB2 H 1 1.426 0.000 . 2 . . . . . 10 LEU HB2 . 51228 1 34 . 1 . 1 10 10 LEU HB3 H 1 1.426 0.000 . 2 . . . . . 10 LEU HB3 . 51228 1 35 . 1 . 1 10 10 LEU HG H 1 1.054 0.000 . 1 . . . . . 10 LEU HG . 51228 1 36 . 1 . 1 10 10 LEU HD21 H 1 0.918 0.000 . 2 . . . . . 10 LEU QD2 . 51228 1 37 . 1 . 1 10 10 LEU HD22 H 1 0.918 0.000 . 2 . . . . . 10 LEU QD2 . 51228 1 38 . 1 . 1 10 10 LEU HD23 H 1 0.918 0.000 . 2 . . . . . 10 LEU QD2 . 51228 1 39 . 1 . 1 10 10 LEU C C 13 176.699 0.000 . 1 . . . . . 10 LEU C . 51228 1 40 . 1 . 1 10 10 LEU CA C 13 52.285 0.000 . 1 . . . . . 10 LEU CA . 51228 1 41 . 1 . 1 10 10 LEU CB C 13 46.364 0.000 . 1 . . . . . 10 LEU CB . 51228 1 42 . 1 . 1 10 10 LEU CG C 13 26.404 0.000 . 1 . . . . . 10 LEU CG . 51228 1 43 . 1 . 1 10 10 LEU CD2 C 13 23.830 0.000 . 1 . . . . . 10 LEU CD2 . 51228 1 44 . 1 . 1 10 10 LEU N N 15 124.169 0.000 . 1 . . . . . 10 LEU N . 51228 1 45 . 1 . 1 11 11 ALA H H 1 9.499 0.000 . 1 . . . . . 11 ALA H . 51228 1 46 . 1 . 1 11 11 ALA HA H 1 4.246 0.000 . 1 . . . . . 11 ALA HA . 51228 1 47 . 1 . 1 11 11 ALA HB1 H 1 1.831 0.000 . 1 . . . . . 11 ALA HB# . 51228 1 48 . 1 . 1 11 11 ALA HB2 H 1 1.831 0.000 . 1 . . . . . 11 ALA HB# . 51228 1 49 . 1 . 1 11 11 ALA HB3 H 1 1.831 0.000 . 1 . . . . . 11 ALA HB# . 51228 1 50 . 1 . 1 11 11 ALA C C 13 178.118 0.000 . 1 . . . . . 11 ALA C . 51228 1 51 . 1 . 1 11 11 ALA CA C 13 52.622 0.000 . 1 . . . . . 11 ALA CA . 51228 1 52 . 1 . 1 11 11 ALA CB C 13 19.286 0.000 . 1 . . . . . 11 ALA CB . 51228 1 53 . 1 . 1 11 11 ALA N N 15 128.059 0.000 . 1 . . . . . 11 ALA N . 51228 1 54 . 1 . 1 12 12 LEU H H 1 9.454 0.000 . 1 . . . . . 12 LEU H . 51228 1 55 . 1 . 1 12 12 LEU HA H 1 4.010 0.000 . 1 . . . . . 12 LEU HA . 51228 1 56 . 1 . 1 12 12 LEU HB2 H 1 1.462 0.000 . 2 . . . . . 12 LEU HB2 . 51228 1 57 . 1 . 1 12 12 LEU HB3 H 1 1.666 0.000 . 2 . . . . . 12 LEU HB3 . 51228 1 58 . 1 . 1 12 12 LEU HG H 1 1.567 0.000 . 1 . . . . . 12 LEU HG . 51228 1 59 . 1 . 1 12 12 LEU HD11 H 1 0.766 0.000 . 2 . . . . . 12 LEU QD1 . 51228 1 60 . 1 . 1 12 12 LEU HD12 H 1 0.766 0.000 . 2 . . . . . 12 LEU QD1 . 51228 1 61 . 1 . 1 12 12 LEU HD13 H 1 0.766 0.000 . 2 . . . . . 12 LEU QD1 . 51228 1 62 . 1 . 1 12 12 LEU HD21 H 1 0.906 0.000 . 2 . . . . . 12 LEU QD2 . 51228 1 63 . 1 . 1 12 12 LEU HD22 H 1 0.906 0.000 . 2 . . . . . 12 LEU QD2 . 51228 1 64 . 1 . 1 12 12 LEU HD23 H 1 0.906 0.000 . 2 . . . . . 12 LEU QD2 . 51228 1 65 . 1 . 1 12 12 LEU C C 13 175.125 0.000 . 1 . . . . . 12 LEU C . 51228 1 66 . 1 . 1 12 12 LEU CA C 13 55.871 0.000 . 1 . . . . . 12 LEU CA . 51228 1 67 . 1 . 1 12 12 LEU CB C 13 42.850 0.000 . 1 . . . . . 12 LEU CB . 51228 1 68 . 1 . 1 12 12 LEU CG C 13 26.200 0.000 . 1 . . . . . 12 LEU CG . 51228 1 69 . 1 . 1 12 12 LEU CD1 C 13 21.855 0.000 . 1 . . . . . 12 LEU CD1 . 51228 1 70 . 1 . 1 12 12 LEU CD2 C 13 25.793 0.000 . 1 . . . . . 12 LEU CD2 . 51228 1 71 . 1 . 1 12 12 LEU N N 15 128.269 0.000 . 1 . . . . . 12 LEU N . 51228 1 72 . 1 . 1 13 13 TYR H H 1 7.191 0.000 . 1 . . . . . 13 TYR H . 51228 1 73 . 1 . 1 13 13 TYR HA H 1 4.804 0.000 . 1 . . . . . 13 TYR HA . 51228 1 74 . 1 . 1 13 13 TYR HB2 H 1 1.960 0.000 . 2 . . . . . 13 TYR HB2 . 51228 1 75 . 1 . 1 13 13 TYR HB3 H 1 3.396 0.000 . 2 . . . . . 13 TYR HB3 . 51228 1 76 . 1 . 1 13 13 TYR C C 13 173.722 0.000 . 1 . . . . . 13 TYR C . 51228 1 77 . 1 . 1 13 13 TYR CA C 13 55.205 0.000 . 1 . . . . . 13 TYR CA . 51228 1 78 . 1 . 1 13 13 TYR CB C 13 43.386 0.000 . 1 . . . . . 13 TYR CB . 51228 1 79 . 1 . 1 13 13 TYR N N 15 110.228 0.000 . 1 . . . . . 13 TYR N . 51228 1 80 . 1 . 1 14 14 ASP H H 1 8.600 0.000 . 1 . . . . . 14 ASP H . 51228 1 81 . 1 . 1 14 14 ASP HA H 1 4.547 0.000 . 1 . . . . . 14 ASP HA . 51228 1 82 . 1 . 1 14 14 ASP HB2 H 1 2.906 0.000 . 2 . . . . . 14 ASP HB2 . 51228 1 83 . 1 . 1 14 14 ASP HB3 H 1 2.762 0.000 . 2 . . . . . 14 ASP HB3 . 51228 1 84 . 1 . 1 14 14 ASP C C 13 176.724 0.000 . 1 . . . . . 14 ASP C . 51228 1 85 . 1 . 1 14 14 ASP CA C 13 54.638 0.000 . 1 . . . . . 14 ASP CA . 51228 1 86 . 1 . 1 14 14 ASP CB C 13 41.744 0.000 . 1 . . . . . 14 ASP CB . 51228 1 87 . 1 . 1 14 14 ASP N N 15 117.619 0.000 . 1 . . . . . 14 ASP N . 51228 1 88 . 1 . 1 15 15 TYR H H 1 8.772 0.000 . 1 . . . . . 15 TYR H . 51228 1 89 . 1 . 1 15 15 TYR HA H 1 4.729 0.000 . 1 . . . . . 15 TYR HA . 51228 1 90 . 1 . 1 15 15 TYR HB2 H 1 3.459 0.000 . 2 . . . . . 15 TYR HB2 . 51228 1 91 . 1 . 1 15 15 TYR HB3 H 1 3.459 0.000 . 2 . . . . . 15 TYR HB3 . 51228 1 92 . 1 . 1 15 15 TYR C C 13 172.975 0.000 . 1 . . . . . 15 TYR C . 51228 1 93 . 1 . 1 15 15 TYR CA C 13 60.007 0.000 . 1 . . . . . 15 TYR CA . 51228 1 94 . 1 . 1 15 15 TYR CB C 13 43.494 0.000 . 1 . . . . . 15 TYR CB . 51228 1 95 . 1 . 1 15 15 TYR N N 15 118.847 0.000 . 1 . . . . . 15 TYR N . 51228 1 96 . 1 . 1 16 16 GLN H H 1 7.860 0.000 . 1 . . . . . 16 GLN H . 51228 1 97 . 1 . 1 16 16 GLN HA H 1 4.660 0.000 . 1 . . . . . 16 GLN HA . 51228 1 98 . 1 . 1 16 16 GLN HB2 H 1 1.910 0.000 . 2 . . . . . 16 GLN HB2 . 51228 1 99 . 1 . 1 16 16 GLN HB3 H 1 1.910 0.000 . 2 . . . . . 16 GLN HB3 . 51228 1 100 . 1 . 1 16 16 GLN HG2 H 1 2.426 0.000 . 2 . . . . . 16 GLN HG2 . 51228 1 101 . 1 . 1 16 16 GLN HG3 H 1 2.043 0.000 . 2 . . . . . 16 GLN HG3 . 51228 1 102 . 1 . 1 16 16 GLN C C 13 176.870 0.000 . 1 . . . . . 16 GLN C . 51228 1 103 . 1 . 1 16 16 GLN CA C 13 54.160 0.000 . 1 . . . . . 16 GLN CA . 51228 1 104 . 1 . 1 16 16 GLN CB C 13 29.035 0.000 . 1 . . . . . 16 GLN CB . 51228 1 105 . 1 . 1 16 16 GLN CG C 13 33.841 0.000 . 1 . . . . . 16 GLN CG . 51228 1 106 . 1 . 1 16 16 GLN N N 15 126.960 0.000 . 1 . . . . . 16 GLN N . 51228 1 107 . 1 . 1 17 17 GLU H H 1 7.953 0.000 . 1 . . . . . 17 GLU H . 51228 1 108 . 1 . 1 17 17 GLU C C 13 175.734 0.000 . 1 . . . . . 17 GLU C . 51228 1 109 . 1 . 1 17 17 GLU CA C 13 55.959 0.000 . 1 . . . . . 17 GLU CA . 51228 1 110 . 1 . 1 17 17 GLU CB C 13 29.869 0.000 . 1 . . . . . 17 GLU CB . 51228 1 111 . 1 . 1 17 17 GLU N N 15 122.790 0.000 . 1 . . . . . 17 GLU N . 51228 1 112 . 1 . 1 18 18 LYS H H 1 8.938 0.000 . 1 . . . . . 18 LYS H . 51228 1 113 . 1 . 1 18 18 LYS HA H 1 4.661 0.000 . 1 . . . . . 18 LYS HA . 51228 1 114 . 1 . 1 18 18 LYS HB2 H 1 2.174 0.000 . 2 . . . . . 18 LYS HB2 . 51228 1 115 . 1 . 1 18 18 LYS HB3 H 1 2.174 0.000 . 2 . . . . . 18 LYS HB3 . 51228 1 116 . 1 . 1 18 18 LYS HG2 H 1 1.752 0.000 . 2 . . . . . 18 LYS HG2 . 51228 1 117 . 1 . 1 18 18 LYS HG3 H 1 1.752 0.000 . 2 . . . . . 18 LYS HG3 . 51228 1 118 . 1 . 1 18 18 LYS HD2 H 1 1.954 0.000 . 2 . . . . . 18 LYS HD2 . 51228 1 119 . 1 . 1 18 18 LYS HD3 H 1 1.954 0.000 . 2 . . . . . 18 LYS HD3 . 51228 1 120 . 1 . 1 18 18 LYS HE2 H 1 3.227 0.000 . 2 . . . . . 18 LYS HE2 . 51228 1 121 . 1 . 1 18 18 LYS HE3 H 1 3.227 0.000 . 2 . . . . . 18 LYS HE3 . 51228 1 122 . 1 . 1 18 18 LYS C C 13 174.776 0.000 . 1 . . . . . 18 LYS C . 51228 1 123 . 1 . 1 18 18 LYS CA C 13 54.637 0.000 . 1 . . . . . 18 LYS CA . 51228 1 124 . 1 . 1 18 18 LYS CB C 13 33.920 0.000 . 1 . . . . . 18 LYS CB . 51228 1 125 . 1 . 1 18 18 LYS CG C 13 24.014 0.000 . 1 . . . . . 18 LYS CG . 51228 1 126 . 1 . 1 18 18 LYS CD C 13 29.077 0.000 . 1 . . . . . 18 LYS CD . 51228 1 127 . 1 . 1 18 18 LYS CE C 13 42.192 0.000 . 1 . . . . . 18 LYS CE . 51228 1 128 . 1 . 1 18 18 LYS N N 15 118.577 0.000 . 1 . . . . . 18 LYS N . 51228 1 129 . 1 . 1 19 19 SER H H 1 7.436 0.000 . 1 . . . . . 19 SER H . 51228 1 130 . 1 . 1 19 19 SER HA H 1 4.078 0.000 . 1 . . . . . 19 SER HA . 51228 1 131 . 1 . 1 19 19 SER HB2 H 1 3.496 0.000 . 2 . . . . . 19 SER HB2 . 51228 1 132 . 1 . 1 19 19 SER HB3 H 1 3.496 0.000 . 2 . . . . . 19 SER HB3 . 51228 1 133 . 1 . 1 19 19 SER C C 13 173.368 0.000 . 1 . . . . . 19 SER C . 51228 1 134 . 1 . 1 19 19 SER CA C 13 56.523 0.000 . 1 . . . . . 19 SER CA . 51228 1 135 . 1 . 1 19 19 SER CB C 13 63.687 0.000 . 1 . . . . . 19 SER CB . 51228 1 136 . 1 . 1 19 19 SER N N 15 111.509 0.000 . 1 . . . . . 19 SER N . 51228 1 137 . 1 . 1 21 21 ARG H H 1 7.844 0.000 . 1 . . . . . 21 ARG H . 51228 1 138 . 1 . 1 21 21 ARG C C 13 174.255 0.000 . 1 . . . . . 21 ARG C . 51228 1 139 . 1 . 1 21 21 ARG CA C 13 55.420 0.081 . 1 . . . . . 21 ARG CA . 51228 1 140 . 1 . 1 21 21 ARG CB C 13 28.482 0.000 . 1 . . . . . 21 ARG CB . 51228 1 141 . 1 . 1 21 21 ARG N N 15 114.152 0.000 . 1 . . . . . 21 ARG N . 51228 1 142 . 1 . 1 22 22 GLU H H 1 7.943 0.000 . 1 . . . . . 22 GLU H . 51228 1 143 . 1 . 1 22 22 GLU C C 13 174.775 0.000 . 1 . . . . . 22 GLU C . 51228 1 144 . 1 . 1 22 22 GLU CA C 13 55.963 0.000 . 1 . . . . . 22 GLU CA . 51228 1 145 . 1 . 1 22 22 GLU CB C 13 32.857 0.000 . 1 . . . . . 22 GLU CB . 51228 1 146 . 1 . 1 22 22 GLU N N 15 122.841 0.000 . 1 . . . . . 22 GLU N . 51228 1 147 . 1 . 1 23 23 VAL H H 1 7.767 0.000 . 1 . . . . . 23 VAL H . 51228 1 148 . 1 . 1 23 23 VAL HA H 1 4.766 0.000 . 1 . . . . . 23 VAL HA . 51228 1 149 . 1 . 1 23 23 VAL HB H 1 2.066 0.000 . 1 . . . . . 23 VAL HB . 51228 1 150 . 1 . 1 23 23 VAL HG11 H 1 0.743 0.000 . 2 . . . . . 23 VAL QG1 . 51228 1 151 . 1 . 1 23 23 VAL HG12 H 1 0.743 0.000 . 2 . . . . . 23 VAL QG1 . 51228 1 152 . 1 . 1 23 23 VAL HG13 H 1 0.743 0.000 . 2 . . . . . 23 VAL QG1 . 51228 1 153 . 1 . 1 23 23 VAL HG21 H 1 0.795 0.000 . 2 . . . . . 23 VAL QG2 . 51228 1 154 . 1 . 1 23 23 VAL HG22 H 1 0.795 0.000 . 2 . . . . . 23 VAL QG2 . 51228 1 155 . 1 . 1 23 23 VAL HG23 H 1 0.795 0.000 . 2 . . . . . 23 VAL QG2 . 51228 1 156 . 1 . 1 23 23 VAL C C 13 172.099 0.000 . 1 . . . . . 23 VAL C . 51228 1 157 . 1 . 1 23 23 VAL CA C 13 59.412 0.000 . 1 . . . . . 23 VAL CA . 51228 1 158 . 1 . 1 23 23 VAL CB C 13 35.172 0.000 . 1 . . . . . 23 VAL CB . 51228 1 159 . 1 . 1 23 23 VAL CG1 C 13 21.549 0.000 . 1 . . . . . 23 VAL CG1 . 51228 1 160 . 1 . 1 23 23 VAL CG2 C 13 19.770 0.000 . 1 . . . . . 23 VAL CG2 . 51228 1 161 . 1 . 1 23 23 VAL N N 15 111.997 0.000 . 1 . . . . . 23 VAL N . 51228 1 162 . 1 . 1 24 24 THR H H 1 6.703 0.000 . 1 . . . . . 24 THR H . 51228 1 163 . 1 . 1 24 24 THR HA H 1 5.447 0.000 . 1 . . . . . 24 THR HA . 51228 1 164 . 1 . 1 24 24 THR HB H 1 4.037 0.000 . 1 . . . . . 24 THR HB . 51228 1 165 . 1 . 1 24 24 THR HG21 H 1 1.528 0.000 . 1 . . . . . 24 THR QG2 . 51228 1 166 . 1 . 1 24 24 THR HG22 H 1 1.528 0.000 . 1 . . . . . 24 THR QG2 . 51228 1 167 . 1 . 1 24 24 THR HG23 H 1 1.528 0.000 . 1 . . . . . 24 THR QG2 . 51228 1 168 . 1 . 1 24 24 THR C C 13 174.464 0.000 . 1 . . . . . 24 THR C . 51228 1 169 . 1 . 1 24 24 THR CA C 13 62.119 0.000 . 1 . . . . . 24 THR CA . 51228 1 170 . 1 . 1 24 24 THR CB C 13 71.694 0.000 . 1 . . . . . 24 THR CB . 51228 1 171 . 1 . 1 24 24 THR CG2 C 13 21.239 0.000 . 1 . . . . . 24 THR CG2 . 51228 1 172 . 1 . 1 24 24 THR N N 15 116.916 0.000 . 1 . . . . . 24 THR N . 51228 1 173 . 1 . 1 25 25 MET H H 1 9.635 0.000 . 1 . . . . . 25 MET H . 51228 1 174 . 1 . 1 25 25 MET HA H 1 5.165 0.000 . 1 . . . . . 25 MET HA . 51228 1 175 . 1 . 1 25 25 MET HB2 H 1 2.309 0.000 . 2 . . . . . 25 MET HB2 . 51228 1 176 . 1 . 1 25 25 MET HB3 H 1 1.989 0.000 . 2 . . . . . 25 MET HB3 . 51228 1 177 . 1 . 1 25 25 MET HG2 H 1 3.132 0.000 . 2 . . . . . 25 MET HG2 . 51228 1 178 . 1 . 1 25 25 MET HG3 H 1 2.814 0.000 . 2 . . . . . 25 MET HG3 . 51228 1 179 . 1 . 1 25 25 MET C C 13 173.608 0.000 . 1 . . . . . 25 MET C . 51228 1 180 . 1 . 1 25 25 MET CA C 13 53.736 0.000 . 1 . . . . . 25 MET CA . 51228 1 181 . 1 . 1 25 25 MET CB C 13 31.913 0.000 . 1 . . . . . 25 MET CB . 51228 1 182 . 1 . 1 25 25 MET CG C 13 31.577 0.000 . 1 . . . . . 25 MET CG . 51228 1 183 . 1 . 1 25 25 MET N N 15 121.561 0.000 . 1 . . . . . 25 MET N . 51228 1 184 . 1 . 1 26 26 LYS H H 1 9.306 0.000 . 1 . . . . . 26 LYS H . 51228 1 185 . 1 . 1 26 26 LYS HA H 1 5.151 0.000 . 1 . . . . . 26 LYS HA . 51228 1 186 . 1 . 1 26 26 LYS HB2 H 1 1.941 0.000 . 2 . . . . . 26 LYS HB2 . 51228 1 187 . 1 . 1 26 26 LYS HB3 H 1 1.941 0.000 . 2 . . . . . 26 LYS HB3 . 51228 1 188 . 1 . 1 26 26 LYS HG2 H 1 1.600 0.000 . 2 . . . . . 26 LYS HG2 . 51228 1 189 . 1 . 1 26 26 LYS HG3 H 1 1.600 0.000 . 2 . . . . . 26 LYS HG3 . 51228 1 190 . 1 . 1 26 26 LYS HE2 H 1 3.173 0.000 . 2 . . . . . 26 LYS HE2 . 51228 1 191 . 1 . 1 26 26 LYS HE3 H 1 3.173 0.000 . 2 . . . . . 26 LYS HE3 . 51228 1 192 . 1 . 1 26 26 LYS C C 13 175.188 0.000 . 1 . . . . . 26 LYS C . 51228 1 193 . 1 . 1 26 26 LYS CA C 13 53.767 0.000 . 1 . . . . . 26 LYS CA . 51228 1 194 . 1 . 1 26 26 LYS CB C 13 33.904 0.000 . 1 . . . . . 26 LYS CB . 51228 1 195 . 1 . 1 26 26 LYS CG C 13 24.210 0.000 . 1 . . . . . 26 LYS CG . 51228 1 196 . 1 . 1 26 26 LYS CE C 13 42.234 0.000 . 1 . . . . . 26 LYS CE . 51228 1 197 . 1 . 1 26 26 LYS N N 15 125.184 0.000 . 1 . . . . . 26 LYS N . 51228 1 198 . 1 . 1 27 27 LYS H H 1 9.272 0.000 . 1 . . . . . 27 LYS H . 51228 1 199 . 1 . 1 27 27 LYS HA H 1 3.413 0.000 . 1 . . . . . 27 LYS HA . 51228 1 200 . 1 . 1 27 27 LYS HB2 H 1 1.711 0.000 . 2 . . . . . 27 LYS HB2 . 51228 1 201 . 1 . 1 27 27 LYS HB3 H 1 1.711 0.000 . 2 . . . . . 27 LYS HB3 . 51228 1 202 . 1 . 1 27 27 LYS HG2 H 1 1.235 0.000 . 2 . . . . . 27 LYS HG2 . 51228 1 203 . 1 . 1 27 27 LYS HG3 H 1 1.235 0.000 . 2 . . . . . 27 LYS HG3 . 51228 1 204 . 1 . 1 27 27 LYS HD2 H 1 1.812 0.000 . 2 . . . . . 27 LYS HD2 . 51228 1 205 . 1 . 1 27 27 LYS HD3 H 1 1.812 0.000 . 2 . . . . . 27 LYS HD3 . 51228 1 206 . 1 . 1 27 27 LYS HE2 H 1 3.108 0.000 . 2 . . . . . 27 LYS HE2 . 51228 1 207 . 1 . 1 27 27 LYS HE3 H 1 3.108 0.000 . 2 . . . . . 27 LYS HE3 . 51228 1 208 . 1 . 1 27 27 LYS C C 13 170.351 0.000 . 1 . . . . . 27 LYS C . 51228 1 209 . 1 . 1 27 27 LYS CA C 13 58.588 0.000 . 1 . . . . . 27 LYS CA . 51228 1 210 . 1 . 1 27 27 LYS CB C 13 32.170 0.000 . 1 . . . . . 27 LYS CB . 51228 1 211 . 1 . 1 27 27 LYS CG C 13 24.070 0.000 . 1 . . . . . 27 LYS CG . 51228 1 212 . 1 . 1 27 27 LYS CD C 13 29.578 0.000 . 1 . . . . . 27 LYS CD . 51228 1 213 . 1 . 1 27 27 LYS CE C 13 41.744 0.000 . 1 . . . . . 27 LYS CE . 51228 1 214 . 1 . 1 27 27 LYS N N 15 122.353 0.000 . 1 . . . . . 27 LYS N . 51228 1 215 . 1 . 1 28 28 GLY H H 1 9.143 0.000 . 1 . . . . . 28 GLY H . 51228 1 216 . 1 . 1 28 28 GLY HA2 H 1 3.658 0.000 . 2 . . . . . 28 GLY HA2 . 51228 1 217 . 1 . 1 28 28 GLY HA3 H 1 4.601 0.000 . 2 . . . . . 28 GLY HA3 . 51228 1 218 . 1 . 1 28 28 GLY C C 13 173.790 0.000 . 1 . . . . . 28 GLY C . 51228 1 219 . 1 . 1 28 28 GLY CA C 13 45.009 0.000 . 1 . . . . . 28 GLY CA . 51228 1 220 . 1 . 1 28 28 GLY N N 15 116.781 0.000 . 1 . . . . . 28 GLY N . 51228 1 221 . 1 . 1 29 29 ASP H H 1 8.649 0.000 . 1 . . . . . 29 ASP H . 51228 1 222 . 1 . 1 29 29 ASP HA H 1 4.887 0.000 . 1 . . . . . 29 ASP HA . 51228 1 223 . 1 . 1 29 29 ASP HB2 H 1 3.036 0.000 . 2 . . . . . 29 ASP HB2 . 51228 1 224 . 1 . 1 29 29 ASP HB3 H 1 2.723 0.000 . 2 . . . . . 29 ASP HB3 . 51228 1 225 . 1 . 1 29 29 ASP C C 13 175.352 0.000 . 1 . . . . . 29 ASP C . 51228 1 226 . 1 . 1 29 29 ASP CA C 13 55.223 0.000 . 1 . . . . . 29 ASP CA . 51228 1 227 . 1 . 1 29 29 ASP CB C 13 42.159 0.000 . 1 . . . . . 29 ASP CB . 51228 1 228 . 1 . 1 29 29 ASP N N 15 122.377 0.000 . 1 . . . . . 29 ASP N . 51228 1 229 . 1 . 1 30 30 ILE H H 1 8.884 0.000 . 1 . . . . . 30 ILE H . 51228 1 230 . 1 . 1 30 30 ILE HA H 1 5.119 0.000 . 1 . . . . . 30 ILE HA . 51228 1 231 . 1 . 1 30 30 ILE HB H 1 2.504 0.000 . 1 . . . . . 30 ILE HB . 51228 1 232 . 1 . 1 30 30 ILE HG21 H 1 0.947 0.000 . 1 . . . . . 30 ILE QG2 . 51228 1 233 . 1 . 1 30 30 ILE HG22 H 1 0.947 0.000 . 1 . . . . . 30 ILE QG2 . 51228 1 234 . 1 . 1 30 30 ILE HG23 H 1 0.947 0.000 . 1 . . . . . 30 ILE QG2 . 51228 1 235 . 1 . 1 30 30 ILE HD11 H 1 1.325 0.000 . 1 . . . . . 30 ILE QD1 . 51228 1 236 . 1 . 1 30 30 ILE HD12 H 1 1.325 0.000 . 1 . . . . . 30 ILE QD1 . 51228 1 237 . 1 . 1 30 30 ILE HD13 H 1 1.325 0.000 . 1 . . . . . 30 ILE QD1 . 51228 1 238 . 1 . 1 30 30 ILE C C 13 176.937 0.000 . 1 . . . . . 30 ILE C . 51228 1 239 . 1 . 1 30 30 ILE CA C 13 58.109 0.000 . 1 . . . . . 30 ILE CA . 51228 1 240 . 1 . 1 30 30 ILE CB C 13 36.109 0.000 . 1 . . . . . 30 ILE CB . 51228 1 241 . 1 . 1 30 30 ILE CG2 C 13 17.740 0.000 . 1 . . . . . 30 ILE CG2 . 51228 1 242 . 1 . 1 30 30 ILE CD1 C 13 11.296 0.000 . 1 . . . . . 30 ILE CD1 . 51228 1 243 . 1 . 1 30 30 ILE N N 15 120.339 0.000 . 1 . . . . . 30 ILE N . 51228 1 244 . 1 . 1 31 31 LEU H H 1 9.776 0.000 . 1 . . . . . 31 LEU H . 51228 1 245 . 1 . 1 31 31 LEU HA H 1 5.139 0.000 . 1 . . . . . 31 LEU HA . 51228 1 246 . 1 . 1 31 31 LEU HB2 H 1 1.521 0.000 . 2 . . . . . 31 LEU HB2 . 51228 1 247 . 1 . 1 31 31 LEU HB3 H 1 1.753 0.000 . 2 . . . . . 31 LEU HB3 . 51228 1 248 . 1 . 1 31 31 LEU HG H 1 1.346 0.000 . 1 . . . . . 31 LEU HG . 51228 1 249 . 1 . 1 31 31 LEU HD11 H 1 0.998 0.000 . 2 . . . . . 31 LEU QD1 . 51228 1 250 . 1 . 1 31 31 LEU HD12 H 1 0.998 0.000 . 2 . . . . . 31 LEU QD1 . 51228 1 251 . 1 . 1 31 31 LEU HD13 H 1 0.998 0.000 . 2 . . . . . 31 LEU QD1 . 51228 1 252 . 1 . 1 31 31 LEU HD21 H 1 1.056 0.000 . 2 . . . . . 31 LEU QD2 . 51228 1 253 . 1 . 1 31 31 LEU HD22 H 1 1.056 0.000 . 2 . . . . . 31 LEU QD2 . 51228 1 254 . 1 . 1 31 31 LEU HD23 H 1 1.056 0.000 . 2 . . . . . 31 LEU QD2 . 51228 1 255 . 1 . 1 31 31 LEU C C 13 176.720 0.000 . 1 . . . . . 31 LEU C . 51228 1 256 . 1 . 1 31 31 LEU CA C 13 52.930 0.000 . 1 . . . . . 31 LEU CA . 51228 1 257 . 1 . 1 31 31 LEU CB C 13 42.434 0.000 . 1 . . . . . 31 LEU CB . 51228 1 258 . 1 . 1 31 31 LEU CG C 13 26.520 0.000 . 1 . . . . . 31 LEU CG . 51228 1 259 . 1 . 1 31 31 LEU CD1 C 13 23.931 0.000 . 1 . . . . . 31 LEU CD1 . 51228 1 260 . 1 . 1 31 31 LEU CD2 C 13 26.520 0.000 . 1 . . . . . 31 LEU CD2 . 51228 1 261 . 1 . 1 31 31 LEU N N 15 128.914 0.000 . 1 . . . . . 31 LEU N . 51228 1 262 . 1 . 1 32 32 THR H H 1 8.445 0.000 . 1 . . . . . 32 THR H . 51228 1 263 . 1 . 1 32 32 THR HA H 1 4.804 0.000 . 1 . . . . . 32 THR HA . 51228 1 264 . 1 . 1 32 32 THR HB H 1 4.340 0.000 . 1 . . . . . 32 THR HB . 51228 1 265 . 1 . 1 32 32 THR HG21 H 1 1.379 0.000 . 1 . . . . . 32 THR QG2 . 51228 1 266 . 1 . 1 32 32 THR HG22 H 1 1.379 0.000 . 1 . . . . . 32 THR QG2 . 51228 1 267 . 1 . 1 32 32 THR HG23 H 1 1.379 0.000 . 1 . . . . . 32 THR QG2 . 51228 1 268 . 1 . 1 32 32 THR C C 13 173.808 0.000 . 1 . . . . . 32 THR C . 51228 1 269 . 1 . 1 32 32 THR CA C 13 62.897 0.000 . 1 . . . . . 32 THR CA . 51228 1 270 . 1 . 1 32 32 THR CB C 13 69.555 0.000 . 1 . . . . . 32 THR CB . 51228 1 271 . 1 . 1 32 32 THR CG2 C 13 22.679 0.000 . 1 . . . . . 32 THR CG2 . 51228 1 272 . 1 . 1 32 32 THR N N 15 119.163 0.000 . 1 . . . . . 32 THR N . 51228 1 273 . 1 . 1 33 33 LEU H H 1 9.118 0.000 . 1 . . . . . 33 LEU H . 51228 1 274 . 1 . 1 33 33 LEU HA H 1 4.424 0.000 . 1 . . . . . 33 LEU HA . 51228 1 275 . 1 . 1 33 33 LEU HB2 H 1 1.264 0.000 . 2 . . . . . 33 LEU HB2 . 51228 1 276 . 1 . 1 33 33 LEU HB3 H 1 1.264 0.000 . 2 . . . . . 33 LEU HB3 . 51228 1 277 . 1 . 1 33 33 LEU HG H 1 1.369 0.000 . 1 . . . . . 33 LEU HG . 51228 1 278 . 1 . 1 33 33 LEU HD11 H 1 0.656 0.000 . 2 . . . . . 33 LEU QD1 . 51228 1 279 . 1 . 1 33 33 LEU HD12 H 1 0.656 0.000 . 2 . . . . . 33 LEU QD1 . 51228 1 280 . 1 . 1 33 33 LEU HD13 H 1 0.656 0.000 . 2 . . . . . 33 LEU QD1 . 51228 1 281 . 1 . 1 33 33 LEU HD21 H 1 0.865 0.000 . 2 . . . . . 33 LEU QD2 . 51228 1 282 . 1 . 1 33 33 LEU HD22 H 1 0.865 0.000 . 2 . . . . . 33 LEU QD2 . 51228 1 283 . 1 . 1 33 33 LEU HD23 H 1 0.865 0.000 . 2 . . . . . 33 LEU QD2 . 51228 1 284 . 1 . 1 33 33 LEU C C 13 174.707 0.000 . 1 . . . . . 33 LEU C . 51228 1 285 . 1 . 1 33 33 LEU CA C 13 55.096 0.000 . 1 . . . . . 33 LEU CA . 51228 1 286 . 1 . 1 33 33 LEU CB C 13 42.777 0.000 . 1 . . . . . 33 LEU CB . 51228 1 287 . 1 . 1 33 33 LEU CG C 13 26.424 0.000 . 1 . . . . . 33 LEU CG . 51228 1 288 . 1 . 1 33 33 LEU CD1 C 13 25.387 0.000 . 1 . . . . . 33 LEU CD1 . 51228 1 289 . 1 . 1 33 33 LEU CD2 C 13 23.886 0.000 . 1 . . . . . 33 LEU CD2 . 51228 1 290 . 1 . 1 33 33 LEU N N 15 130.492 0.000 . 1 . . . . . 33 LEU N . 51228 1 291 . 1 . 1 34 34 LEU H H 1 9.190 0.000 . 1 . . . . . 34 LEU H . 51228 1 292 . 1 . 1 34 34 LEU HA H 1 5.157 0.000 . 1 . . . . . 34 LEU HA . 51228 1 293 . 1 . 1 34 34 LEU C C 13 177.583 0.000 . 1 . . . . . 34 LEU C . 51228 1 294 . 1 . 1 34 34 LEU CA C 13 54.440 0.000 . 1 . . . . . 34 LEU CA . 51228 1 295 . 1 . 1 34 34 LEU CB C 13 42.215 0.000 . 1 . . . . . 34 LEU CB . 51228 1 296 . 1 . 1 34 34 LEU N N 15 125.900 0.000 . 1 . . . . . 34 LEU N . 51228 1 297 . 1 . 1 35 35 ASN H H 1 7.708 0.000 . 1 . . . . . 35 ASN H . 51228 1 298 . 1 . 1 35 35 ASN HA H 1 4.919 0.000 . 1 . . . . . 35 ASN HA . 51228 1 299 . 1 . 1 35 35 ASN HB2 H 1 2.948 0.000 . 2 . . . . . 35 ASN HB2 . 51228 1 300 . 1 . 1 35 35 ASN HB3 H 1 2.948 0.000 . 2 . . . . . 35 ASN HB3 . 51228 1 301 . 1 . 1 35 35 ASN C C 13 174.772 0.000 . 1 . . . . . 35 ASN C . 51228 1 302 . 1 . 1 35 35 ASN CA C 13 54.166 0.000 . 1 . . . . . 35 ASN CA . 51228 1 303 . 1 . 1 35 35 ASN CB C 13 40.627 0.000 . 1 . . . . . 35 ASN CB . 51228 1 304 . 1 . 1 35 35 ASN N N 15 114.095 0.000 . 1 . . . . . 35 ASN N . 51228 1 305 . 1 . 1 36 36 SER H H 1 9.526 0.000 . 1 . . . . . 36 SER H . 51228 1 306 . 1 . 1 36 36 SER HA H 1 4.188 0.000 . 1 . . . . . 36 SER HA . 51228 1 307 . 1 . 1 36 36 SER HB2 H 1 3.006 0.000 . 2 . . . . . 36 SER HB2 . 51228 1 308 . 1 . 1 36 36 SER HB3 H 1 3.006 0.000 . 2 . . . . . 36 SER HB3 . 51228 1 309 . 1 . 1 36 36 SER C C 13 173.859 0.000 . 1 . . . . . 36 SER C . 51228 1 310 . 1 . 1 36 36 SER CA C 13 56.843 0.000 . 1 . . . . . 36 SER CA . 51228 1 311 . 1 . 1 36 36 SER CB C 13 62.298 0.000 . 1 . . . . . 36 SER CB . 51228 1 312 . 1 . 1 36 36 SER N N 15 125.220 0.000 . 1 . . . . . 36 SER N . 51228 1 313 . 1 . 1 37 37 THR H H 1 8.419 0.000 . 1 . . . . . 37 THR H . 51228 1 314 . 1 . 1 37 37 THR HA H 1 4.265 0.000 . 1 . . . . . 37 THR HA . 51228 1 315 . 1 . 1 37 37 THR HG21 H 1 1.605 0.000 . 1 . . . . . 37 THR QG2 . 51228 1 316 . 1 . 1 37 37 THR HG22 H 1 1.605 0.000 . 1 . . . . . 37 THR QG2 . 51228 1 317 . 1 . 1 37 37 THR HG23 H 1 1.605 0.000 . 1 . . . . . 37 THR QG2 . 51228 1 318 . 1 . 1 37 37 THR C C 13 176.102 0.000 . 1 . . . . . 37 THR C . 51228 1 319 . 1 . 1 37 37 THR CA C 13 65.017 0.000 . 1 . . . . . 37 THR CA . 51228 1 320 . 1 . 1 37 37 THR CB C 13 70.357 0.000 . 1 . . . . . 37 THR CB . 51228 1 321 . 1 . 1 37 37 THR CG2 C 13 22.149 0.000 . 1 . . . . . 37 THR CG2 . 51228 1 322 . 1 . 1 37 37 THR N N 15 113.018 0.000 . 1 . . . . . 37 THR N . 51228 1 323 . 1 . 1 38 38 ASN H H 1 9.556 0.000 . 1 . . . . . 38 ASN H . 51228 1 324 . 1 . 1 38 38 ASN HA H 1 5.257 0.000 . 1 . . . . . 38 ASN HA . 51228 1 325 . 1 . 1 38 38 ASN HB2 H 1 3.146 0.000 . 2 . . . . . 38 ASN HB2 . 51228 1 326 . 1 . 1 38 38 ASN HB3 H 1 3.146 0.000 . 2 . . . . . 38 ASN HB3 . 51228 1 327 . 1 . 1 38 38 ASN C C 13 175.027 0.000 . 1 . . . . . 38 ASN C . 51228 1 328 . 1 . 1 38 38 ASN CA C 13 54.208 0.000 . 1 . . . . . 38 ASN CA . 51228 1 329 . 1 . 1 38 38 ASN CB C 13 42.086 0.000 . 1 . . . . . 38 ASN CB . 51228 1 330 . 1 . 1 38 38 ASN N N 15 126.022 0.000 . 1 . . . . . 38 ASN N . 51228 1 331 . 1 . 1 39 39 LYS H H 1 8.832 0.000 . 1 . . . . . 39 LYS H . 51228 1 332 . 1 . 1 39 39 LYS HA H 1 4.417 0.000 . 1 . . . . . 39 LYS HA . 51228 1 333 . 1 . 1 39 39 LYS HB2 H 1 1.975 0.000 . 2 . . . . . 39 LYS HB2 . 51228 1 334 . 1 . 1 39 39 LYS HB3 H 1 1.975 0.000 . 2 . . . . . 39 LYS HB3 . 51228 1 335 . 1 . 1 39 39 LYS HG2 H 1 1.588 0.000 . 2 . . . . . 39 LYS HG2 . 51228 1 336 . 1 . 1 39 39 LYS HG3 H 1 1.588 0.000 . 2 . . . . . 39 LYS HG3 . 51228 1 337 . 1 . 1 39 39 LYS HD2 H 1 1.813 0.000 . 2 . . . . . 39 LYS HD2 . 51228 1 338 . 1 . 1 39 39 LYS HD3 H 1 1.813 0.000 . 2 . . . . . 39 LYS HD3 . 51228 1 339 . 1 . 1 39 39 LYS C C 13 176.474 0.000 . 1 . . . . . 39 LYS C . 51228 1 340 . 1 . 1 39 39 LYS CA C 13 58.454 0.000 . 1 . . . . . 39 LYS CA . 51228 1 341 . 1 . 1 39 39 LYS CB C 13 33.100 0.000 . 1 . . . . . 39 LYS CB . 51228 1 342 . 1 . 1 39 39 LYS CG C 13 23.868 0.000 . 1 . . . . . 39 LYS CG . 51228 1 343 . 1 . 1 39 39 LYS CD C 13 29.414 0.000 . 1 . . . . . 39 LYS CD . 51228 1 344 . 1 . 1 39 39 LYS N N 15 121.632 0.000 . 1 . . . . . 39 LYS N . 51228 1 345 . 1 . 1 40 40 ASP H H 1 8.177 0.000 . 1 . . . . . 40 ASP H . 51228 1 346 . 1 . 1 40 40 ASP HA H 1 4.728 0.000 . 1 . . . . . 40 ASP HA . 51228 1 347 . 1 . 1 40 40 ASP HB2 H 1 2.860 0.000 . 2 . . . . . 40 ASP HB2 . 51228 1 348 . 1 . 1 40 40 ASP HB3 H 1 2.281 0.000 . 2 . . . . . 40 ASP HB3 . 51228 1 349 . 1 . 1 40 40 ASP C C 13 177.089 0.000 . 1 . . . . . 40 ASP C . 51228 1 350 . 1 . 1 40 40 ASP CA C 13 55.528 0.000 . 1 . . . . . 40 ASP CA . 51228 1 351 . 1 . 1 40 40 ASP CB C 13 44.243 0.000 . 1 . . . . . 40 ASP CB . 51228 1 352 . 1 . 1 40 40 ASP N N 15 115.641 0.000 . 1 . . . . . 40 ASP N . 51228 1 353 . 1 . 1 41 41 TRP H H 1 8.655 0.000 . 1 . . . . . 41 TRP H . 51228 1 354 . 1 . 1 41 41 TRP HA H 1 5.152 0.000 . 1 . . . . . 41 TRP HA . 51228 1 355 . 1 . 1 41 41 TRP HB2 H 1 2.642 0.000 . 2 . . . . . 41 TRP HB2 . 51228 1 356 . 1 . 1 41 41 TRP HB3 H 1 2.777 0.000 . 2 . . . . . 41 TRP HB3 . 51228 1 357 . 1 . 1 41 41 TRP C C 13 176.573 0.000 . 1 . . . . . 41 TRP C . 51228 1 358 . 1 . 1 41 41 TRP CA C 13 56.299 0.000 . 1 . . . . . 41 TRP CA . 51228 1 359 . 1 . 1 41 41 TRP CB C 13 32.490 0.000 . 1 . . . . . 41 TRP CB . 51228 1 360 . 1 . 1 41 41 TRP N N 15 122.851 0.000 . 1 . . . . . 41 TRP N . 51228 1 361 . 1 . 1 42 42 TRP H H 1 9.489 0.000 . 1 . . . . . 42 TRP H . 51228 1 362 . 1 . 1 42 42 TRP HA H 1 5.271 0.000 . 1 . . . . . 42 TRP HA . 51228 1 363 . 1 . 1 42 42 TRP HB2 H 1 3.104 0.000 . 2 . . . . . 42 TRP HB2 . 51228 1 364 . 1 . 1 42 42 TRP HB3 H 1 3.104 0.000 . 2 . . . . . 42 TRP HB3 . 51228 1 365 . 1 . 1 42 42 TRP C C 13 174.494 0.000 . 1 . . . . . 42 TRP C . 51228 1 366 . 1 . 1 42 42 TRP CA C 13 53.636 0.000 . 1 . . . . . 42 TRP CA . 51228 1 367 . 1 . 1 42 42 TRP CB C 13 31.556 0.000 . 1 . . . . . 42 TRP CB . 51228 1 368 . 1 . 1 42 42 TRP N N 15 124.164 0.000 . 1 . . . . . 42 TRP N . 51228 1 369 . 1 . 1 43 43 LYS H H 1 9.131 0.000 . 1 . . . . . 43 LYS H . 51228 1 370 . 1 . 1 43 43 LYS HA H 1 4.439 0.000 . 1 . . . . . 43 LYS HA . 51228 1 371 . 1 . 1 43 43 LYS HG2 H 1 1.317 0.000 . 2 . . . . . 43 LYS HG2 . 51228 1 372 . 1 . 1 43 43 LYS HG3 H 1 1.317 0.000 . 2 . . . . . 43 LYS HG3 . 51228 1 373 . 1 . 1 43 43 LYS HD2 H 1 1.753 0.000 . 2 . . . . . 43 LYS HD2 . 51228 1 374 . 1 . 1 43 43 LYS HD3 H 1 1.753 0.000 . 2 . . . . . 43 LYS HD3 . 51228 1 375 . 1 . 1 43 43 LYS HE2 H 1 2.777 0.000 . 2 . . . . . 43 LYS HE2 . 51228 1 376 . 1 . 1 43 43 LYS HE3 H 1 2.777 0.000 . 2 . . . . . 43 LYS HE3 . 51228 1 377 . 1 . 1 43 43 LYS C C 13 175.679 0.000 . 1 . . . . . 43 LYS C . 51228 1 378 . 1 . 1 43 43 LYS CA C 13 54.938 0.000 . 1 . . . . . 43 LYS CA . 51228 1 379 . 1 . 1 43 43 LYS CB C 13 34.107 0.000 . 1 . . . . . 43 LYS CB . 51228 1 380 . 1 . 1 43 43 LYS CG C 13 26.150 0.000 . 1 . . . . . 43 LYS CG . 51228 1 381 . 1 . 1 43 43 LYS CD C 13 29.478 0.000 . 1 . . . . . 43 LYS CD . 51228 1 382 . 1 . 1 43 43 LYS CE C 13 41.694 0.000 . 1 . . . . . 43 LYS CE . 51228 1 383 . 1 . 1 43 43 LYS N N 15 123.790 0.000 . 1 . . . . . 43 LYS N . 51228 1 384 . 1 . 1 44 44 VAL H H 1 9.731 0.000 . 1 . . . . . 44 VAL H . 51228 1 385 . 1 . 1 44 44 VAL HA H 1 5.510 0.000 . 1 . . . . . 44 VAL HA . 51228 1 386 . 1 . 1 44 44 VAL HB H 1 2.280 0.000 . 1 . . . . . 44 VAL HB . 51228 1 387 . 1 . 1 44 44 VAL HG11 H 1 0.949 0.000 . 2 . . . . . 44 VAL QG1 . 51228 1 388 . 1 . 1 44 44 VAL HG12 H 1 0.949 0.000 . 2 . . . . . 44 VAL QG1 . 51228 1 389 . 1 . 1 44 44 VAL HG13 H 1 0.949 0.000 . 2 . . . . . 44 VAL QG1 . 51228 1 390 . 1 . 1 44 44 VAL HG21 H 1 0.896 0.000 . 2 . . . . . 44 VAL QG2 . 51228 1 391 . 1 . 1 44 44 VAL HG22 H 1 0.896 0.000 . 2 . . . . . 44 VAL QG2 . 51228 1 392 . 1 . 1 44 44 VAL HG23 H 1 0.896 0.000 . 2 . . . . . 44 VAL QG2 . 51228 1 393 . 1 . 1 44 44 VAL C C 13 173.516 0.000 . 1 . . . . . 44 VAL C . 51228 1 394 . 1 . 1 44 44 VAL CA C 13 58.993 0.000 . 1 . . . . . 44 VAL CA . 51228 1 395 . 1 . 1 44 44 VAL CB C 13 36.716 0.000 . 1 . . . . . 44 VAL CB . 51228 1 396 . 1 . 1 44 44 VAL CG1 C 13 18.345 0.000 . 1 . . . . . 44 VAL CG1 . 51228 1 397 . 1 . 1 44 44 VAL CG2 C 13 20.806 0.000 . 1 . . . . . 44 VAL CG2 . 51228 1 398 . 1 . 1 44 44 VAL N N 15 122.547 0.000 . 1 . . . . . 44 VAL N . 51228 1 399 . 1 . 1 45 45 GLU H H 1 9.103 0.000 . 1 . . . . . 45 GLU H . 51228 1 400 . 1 . 1 45 45 GLU HA H 1 5.236 0.000 . 1 . . . . . 45 GLU HA . 51228 1 401 . 1 . 1 45 45 GLU HG2 H 1 2.364 0.000 . 2 . . . . . 45 GLU HG2 . 51228 1 402 . 1 . 1 45 45 GLU HG3 H 1 2.364 0.000 . 2 . . . . . 45 GLU HG3 . 51228 1 403 . 1 . 1 45 45 GLU C C 13 175.421 0.000 . 1 . . . . . 45 GLU C . 51228 1 404 . 1 . 1 45 45 GLU CA C 13 54.757 0.000 . 1 . . . . . 45 GLU CA . 51228 1 405 . 1 . 1 45 45 GLU CB C 13 33.482 0.000 . 1 . . . . . 45 GLU CB . 51228 1 406 . 1 . 1 45 45 GLU CG C 13 37.299 0.000 . 1 . . . . . 45 GLU CG . 51228 1 407 . 1 . 1 45 45 GLU N N 15 120.237 0.000 . 1 . . . . . 45 GLU N . 51228 1 408 . 1 . 1 46 46 VAL H H 1 9.079 0.000 . 1 . . . . . 46 VAL H . 51228 1 409 . 1 . 1 46 46 VAL C C 13 175.546 0.000 . 1 . . . . . 46 VAL C . 51228 1 410 . 1 . 1 46 46 VAL CA C 13 55.136 0.000 . 1 . . . . . 46 VAL CA . 51228 1 411 . 1 . 1 46 46 VAL CB C 13 32.857 0.000 . 1 . . . . . 46 VAL CB . 51228 1 412 . 1 . 1 46 46 VAL N N 15 125.799 0.000 . 1 . . . . . 46 VAL N . 51228 1 413 . 1 . 1 48 48 ASP C C 13 175.427 0.000 . 1 . . . . . 48 ASP C . 51228 1 414 . 1 . 1 49 49 ARG H H 1 8.286 0.000 . 1 . . . . . 49 ARG H . 51228 1 415 . 1 . 1 49 49 ARG HA H 1 4.896 0.000 . 1 . . . . . 49 ARG HA . 51228 1 416 . 1 . 1 49 49 ARG HB2 H 1 2.019 0.000 . 2 . . . . . 49 ARG HB2 . 51228 1 417 . 1 . 1 49 49 ARG HB3 H 1 2.019 0.000 . 2 . . . . . 49 ARG HB3 . 51228 1 418 . 1 . 1 49 49 ARG HG2 H 1 1.765 0.000 . 2 . . . . . 49 ARG HG2 . 51228 1 419 . 1 . 1 49 49 ARG HG3 H 1 1.765 0.000 . 2 . . . . . 49 ARG HG3 . 51228 1 420 . 1 . 1 49 49 ARG HD2 H 1 3.380 0.000 . 2 . . . . . 49 ARG HD2 . 51228 1 421 . 1 . 1 49 49 ARG HD3 H 1 3.380 0.000 . 2 . . . . . 49 ARG HD3 . 51228 1 422 . 1 . 1 49 49 ARG C C 13 174.812 0.000 . 1 . . . . . 49 ARG C . 51228 1 423 . 1 . 1 49 49 ARG CA C 13 55.321 0.000 . 1 . . . . . 49 ARG CA . 51228 1 424 . 1 . 1 49 49 ARG CB C 13 33.968 0.000 . 1 . . . . . 49 ARG CB . 51228 1 425 . 1 . 1 49 49 ARG CG C 13 26.365 0.000 . 1 . . . . . 49 ARG CG . 51228 1 426 . 1 . 1 49 49 ARG CD C 13 43.648 0.000 . 1 . . . . . 49 ARG CD . 51228 1 427 . 1 . 1 49 49 ARG N N 15 119.676 0.000 . 1 . . . . . 49 ARG N . 51228 1 428 . 1 . 1 50 50 GLN H H 1 8.567 0.000 . 1 . . . . . 50 GLN H . 51228 1 429 . 1 . 1 50 50 GLN HA H 1 5.821 0.000 . 1 . . . . . 50 GLN HA . 51228 1 430 . 1 . 1 50 50 GLN HB2 H 1 1.763 0.000 . 2 . . . . . 50 GLN HB2 . 51228 1 431 . 1 . 1 50 50 GLN HB3 H 1 1.763 0.000 . 2 . . . . . 50 GLN HB3 . 51228 1 432 . 1 . 1 50 50 GLN HG2 H 1 1.975 0.000 . 2 . . . . . 50 GLN HG2 . 51228 1 433 . 1 . 1 50 50 GLN HG3 H 1 1.975 0.000 . 2 . . . . . 50 GLN HG3 . 51228 1 434 . 1 . 1 50 50 GLN C C 13 176.171 0.000 . 1 . . . . . 50 GLN C . 51228 1 435 . 1 . 1 50 50 GLN CA C 13 53.236 0.000 . 1 . . . . . 50 GLN CA . 51228 1 436 . 1 . 1 50 50 GLN CB C 13 30.771 0.000 . 1 . . . . . 50 GLN CB . 51228 1 437 . 1 . 1 50 50 GLN CG C 13 33.444 0.000 . 1 . . . . . 50 GLN CG . 51228 1 438 . 1 . 1 50 50 GLN N N 15 116.988 0.000 . 1 . . . . . 50 GLN N . 51228 1 439 . 1 . 1 51 51 GLY H H 1 8.930 0.000 . 1 . . . . . 51 GLY H . 51228 1 440 . 1 . 1 51 51 GLY HA2 H 1 4.306 0.000 . 2 . . . . . 51 GLY HA2 . 51228 1 441 . 1 . 1 51 51 GLY HA3 H 1 4.016 0.000 . 2 . . . . . 51 GLY HA3 . 51228 1 442 . 1 . 1 51 51 GLY C C 13 170.84 0.000 . 1 . . . . . 51 GLY C . 51228 1 443 . 1 . 1 51 51 GLY CA C 13 45.785 0.000 . 1 . . . . . 51 GLY CA . 51228 1 444 . 1 . 1 51 51 GLY N N 15 107.283 0.000 . 1 . . . . . 51 GLY N . 51228 1 445 . 1 . 1 52 52 PHE H H 1 9.447 0.000 . 1 . . . . . 52 PHE H . 51228 1 446 . 1 . 1 52 52 PHE HA H 1 5.762 0.000 . 1 . . . . . 52 PHE HA . 51228 1 447 . 1 . 1 52 52 PHE HB2 H 1 2.726 0.000 . 2 . . . . . 52 PHE HB2 . 51228 1 448 . 1 . 1 52 52 PHE HB3 H 1 3.454 0.000 . 2 . . . . . 52 PHE HB3 . 51228 1 449 . 1 . 1 52 52 PHE C C 13 175.627 0.000 . 1 . . . . . 52 PHE C . 51228 1 450 . 1 . 1 52 52 PHE CA C 13 59.155 0.000 . 1 . . . . . 52 PHE CA . 51228 1 451 . 1 . 1 52 52 PHE CB C 13 42.502 0.000 . 1 . . . . . 52 PHE CB . 51228 1 452 . 1 . 1 52 52 PHE N N 15 119.089 0.000 . 1 . . . . . 52 PHE N . 51228 1 453 . 1 . 1 53 53 VAL H H 1 9.106 0.000 . 1 . . . . . 53 VAL H . 51228 1 454 . 1 . 1 53 53 VAL HA H 1 5.161 0.000 . 1 . . . . . 53 VAL HA . 51228 1 455 . 1 . 1 53 53 VAL HB H 1 2.107 0.000 . 1 . . . . . 53 VAL HB . 51228 1 456 . 1 . 1 53 53 VAL HG11 H 1 1.275 0.000 . 2 . . . . . 53 VAL QG1 . 51228 1 457 . 1 . 1 53 53 VAL HG12 H 1 1.275 0.000 . 2 . . . . . 53 VAL QG1 . 51228 1 458 . 1 . 1 53 53 VAL HG13 H 1 1.275 0.000 . 2 . . . . . 53 VAL QG1 . 51228 1 459 . 1 . 1 53 53 VAL HG21 H 1 0.736 0.000 . 2 . . . . . 53 VAL QG2 . 51228 1 460 . 1 . 1 53 53 VAL HG22 H 1 0.736 0.000 . 2 . . . . . 53 VAL QG2 . 51228 1 461 . 1 . 1 53 53 VAL HG23 H 1 0.736 0.000 . 2 . . . . . 53 VAL QG2 . 51228 1 462 . 1 . 1 53 53 VAL C C 13 172.776 0.000 . 1 . . . . . 53 VAL C . 51228 1 463 . 1 . 1 53 53 VAL CA C 13 58.250 0.000 . 1 . . . . . 53 VAL CA . 51228 1 464 . 1 . 1 53 53 VAL CB C 13 33.530 0.000 . 1 . . . . . 53 VAL CB . 51228 1 465 . 1 . 1 53 53 VAL CG1 C 13 22.103 0.000 . 1 . . . . . 53 VAL CG1 . 51228 1 466 . 1 . 1 53 53 VAL CG2 C 13 16.841 0.000 . 1 . . . . . 53 VAL CG2 . 51228 1 467 . 1 . 1 53 53 VAL N N 15 110.560 0.000 . 1 . . . . . 53 VAL N . 51228 1 468 . 1 . 1 54 54 PRO C C 13 177.546 0.000 . 1 . . . . . 54 PRO C . 51228 1 469 . 1 . 1 55 55 ALA H H 1 7.725 0.000 . 1 . . . . . 55 ALA H . 51228 1 470 . 1 . 1 55 55 ALA HA H 1 2.812 0.000 . 1 . . . . . 55 ALA HA . 51228 1 471 . 1 . 1 55 55 ALA HB1 H 1 -0.076 0.000 . 1 . . . . . 55 ALA HB# . 51228 1 472 . 1 . 1 55 55 ALA HB2 H 1 -0.076 0.000 . 1 . . . . . 55 ALA HB# . 51228 1 473 . 1 . 1 55 55 ALA HB3 H 1 -0.076 0.000 . 1 . . . . . 55 ALA HB# . 51228 1 474 . 1 . 1 55 55 ALA C C 13 171.509 0.000 . 1 . . . . . 55 ALA C . 51228 1 475 . 1 . 1 55 55 ALA CA C 13 54.273 0.000 . 1 . . . . . 55 ALA CA . 51228 1 476 . 1 . 1 55 55 ALA CB C 13 15.219 0.000 . 1 . . . . . 55 ALA CB . 51228 1 477 . 1 . 1 55 55 ALA N N 15 129.504 0.000 . 1 . . . . . 55 ALA N . 51228 1 478 . 1 . 1 56 56 ALA H H 1 8.579 0.000 . 1 . . . . . 56 ALA H . 51228 1 479 . 1 . 1 56 56 ALA HA H 1 4.110 0.000 . 1 . . . . . 56 ALA HA . 51228 1 480 . 1 . 1 56 56 ALA HB1 H 1 1.319 0.000 . 1 . . . . . 56 ALA HB# . 51228 1 481 . 1 . 1 56 56 ALA HB2 H 1 1.319 0.000 . 1 . . . . . 56 ALA HB# . 51228 1 482 . 1 . 1 56 56 ALA HB3 H 1 1.319 0.000 . 1 . . . . . 56 ALA HB# . 51228 1 483 . 1 . 1 56 56 ALA C C 13 178.165 0.000 . 1 . . . . . 56 ALA C . 51228 1 484 . 1 . 1 56 56 ALA CA C 13 53.113 0.000 . 1 . . . . . 56 ALA CA . 51228 1 485 . 1 . 1 56 56 ALA CB C 13 17.679 0.000 . 1 . . . . . 56 ALA CB . 51228 1 486 . 1 . 1 56 56 ALA N N 15 114.408 0.000 . 1 . . . . . 56 ALA N . 51228 1 487 . 1 . 1 57 57 TYR H H 1 7.480 0.000 . 1 . . . . . 57 TYR H . 51228 1 488 . 1 . 1 57 57 TYR HA H 1 5.098 0.000 . 1 . . . . . 57 TYR HA . 51228 1 489 . 1 . 1 57 57 TYR C C 13 174.386 0.000 . 1 . . . . . 57 TYR C . 51228 1 490 . 1 . 1 57 57 TYR CA C 13 54.358 0.000 . 1 . . . . . 57 TYR CA . 51228 1 491 . 1 . 1 57 57 TYR CB C 13 37.086 0.140 . 1 . . . . . 57 TYR CB . 51228 1 492 . 1 . 1 57 57 TYR N N 15 113.096 0.000 . 1 . . . . . 57 TYR N . 51228 1 493 . 1 . 1 58 58 VAL H H 1 7.647 0.000 . 1 . . . . . 58 VAL H . 51228 1 494 . 1 . 1 58 58 VAL HA H 1 5.764 0.000 . 1 . . . . . 58 VAL HA . 51228 1 495 . 1 . 1 58 58 VAL HB H 1 2.196 0.000 . 1 . . . . . 58 VAL HB . 51228 1 496 . 1 . 1 58 58 VAL HG11 H 1 0.832 0.000 . 2 . . . . . 58 VAL QG1 . 51228 1 497 . 1 . 1 58 58 VAL HG12 H 1 0.832 0.000 . 2 . . . . . 58 VAL QG1 . 51228 1 498 . 1 . 1 58 58 VAL HG13 H 1 0.832 0.000 . 2 . . . . . 58 VAL QG1 . 51228 1 499 . 1 . 1 58 58 VAL HG21 H 1 0.987 0.000 . 2 . . . . . 58 VAL QG2 . 51228 1 500 . 1 . 1 58 58 VAL HG22 H 1 0.987 0.000 . 2 . . . . . 58 VAL QG2 . 51228 1 501 . 1 . 1 58 58 VAL HG23 H 1 0.987 0.000 . 2 . . . . . 58 VAL QG2 . 51228 1 502 . 1 . 1 58 58 VAL C C 13 173.985 0.000 . 1 . . . . . 58 VAL C . 51228 1 503 . 1 . 1 58 58 VAL CA C 13 58.134 0.000 . 1 . . . . . 58 VAL CA . 51228 1 504 . 1 . 1 58 58 VAL CB C 13 35.354 0.000 . 1 . . . . . 58 VAL CB . 51228 1 505 . 1 . 1 58 58 VAL CG1 C 13 21.927 0.000 . 1 . . . . . 58 VAL CG1 . 51228 1 506 . 1 . 1 58 58 VAL CG2 C 13 19.854 0.000 . 1 . . . . . 58 VAL CG2 . 51228 1 507 . 1 . 1 58 58 VAL N N 15 111.233 0.000 . 1 . . . . . 58 VAL N . 51228 1 508 . 1 . 1 59 59 LYS H H 1 8.920 0.000 . 1 . . . . . 59 LYS H . 51228 1 509 . 1 . 1 59 59 LYS HA H 1 5.060 0.000 . 1 . . . . . 59 LYS HA . 51228 1 510 . 1 . 1 59 59 LYS HB2 H 1 2.229 0.000 . 2 . . . . . 59 LYS HB2 . 51228 1 511 . 1 . 1 59 59 LYS HB3 H 1 2.229 0.000 . 2 . . . . . 59 LYS HB3 . 51228 1 512 . 1 . 1 59 59 LYS HG2 H 1 1.617 0.000 . 2 . . . . . 59 LYS HG2 . 51228 1 513 . 1 . 1 59 59 LYS HG3 H 1 1.617 0.000 . 2 . . . . . 59 LYS HG3 . 51228 1 514 . 1 . 1 59 59 LYS HD2 H 1 1.865 0.000 . 2 . . . . . 59 LYS HD2 . 51228 1 515 . 1 . 1 59 59 LYS HD3 H 1 1.865 0.000 . 2 . . . . . 59 LYS HD3 . 51228 1 516 . 1 . 1 59 59 LYS HE2 H 1 3.161 0.000 . 2 . . . . . 59 LYS HE2 . 51228 1 517 . 1 . 1 59 59 LYS HE3 H 1 3.161 0.000 . 2 . . . . . 59 LYS HE3 . 51228 1 518 . 1 . 1 59 59 LYS C C 13 176.474 0.000 . 1 . . . . . 59 LYS C . 51228 1 519 . 1 . 1 59 59 LYS CA C 13 53.981 0.000 . 1 . . . . . 59 LYS CA . 51228 1 520 . 1 . 1 59 59 LYS CB C 13 36.837 0.000 . 1 . . . . . 59 LYS CB . 51228 1 521 . 1 . 1 59 59 LYS CG C 13 24.301 0.000 . 1 . . . . . 59 LYS CG . 51228 1 522 . 1 . 1 59 59 LYS CD C 13 29.356 0.000 . 1 . . . . . 59 LYS CD . 51228 1 523 . 1 . 1 59 59 LYS CE C 13 42.125 0.000 . 1 . . . . . 59 LYS CE . 51228 1 524 . 1 . 1 59 59 LYS N N 15 119.848 0.000 . 1 . . . . . 59 LYS N . 51228 1 525 . 1 . 1 60 60 LYS H H 1 9.467 0.000 . 1 . . . . . 60 LYS H . 51228 1 526 . 1 . 1 60 60 LYS HA H 1 4.619 0.000 . 1 . . . . . 60 LYS HA . 51228 1 527 . 1 . 1 60 60 LYS HB2 H 1 2.045 0.000 . 2 . . . . . 60 LYS HB2 . 51228 1 528 . 1 . 1 60 60 LYS HB3 H 1 2.045 0.000 . 2 . . . . . 60 LYS HB3 . 51228 1 529 . 1 . 1 60 60 LYS HG2 H 1 1.587 0.000 . 2 . . . . . 60 LYS HG2 . 51228 1 530 . 1 . 1 60 60 LYS HG3 H 1 1.587 0.000 . 2 . . . . . 60 LYS HG3 . 51228 1 531 . 1 . 1 60 60 LYS HD2 H 1 1.835 0.000 . 2 . . . . . 60 LYS HD2 . 51228 1 532 . 1 . 1 60 60 LYS HD3 H 1 1.835 0.000 . 2 . . . . . 60 LYS HD3 . 51228 1 533 . 1 . 1 60 60 LYS HE2 H 1 2.855 0.000 . 2 . . . . . 60 LYS HE2 . 51228 1 534 . 1 . 1 60 60 LYS HE3 H 1 2.855 0.000 . 2 . . . . . 60 LYS HE3 . 51228 1 535 . 1 . 1 60 60 LYS C C 13 176.609 0.000 . 1 . . . . . 60 LYS C . 51228 1 536 . 1 . 1 60 60 LYS CA C 13 58.452 0.000 . 1 . . . . . 60 LYS CA . 51228 1 537 . 1 . 1 60 60 LYS CB C 13 32.906 0.000 . 1 . . . . . 60 LYS CB . 51228 1 538 . 1 . 1 60 60 LYS CG C 13 25.843 0.000 . 1 . . . . . 60 LYS CG . 51228 1 539 . 1 . 1 60 60 LYS CD C 13 29.403 0.000 . 1 . . . . . 60 LYS CD . 51228 1 540 . 1 . 1 60 60 LYS CE C 13 41.663 0.000 . 1 . . . . . 60 LYS CE . 51228 1 541 . 1 . 1 60 60 LYS N N 15 127.016 0.000 . 1 . . . . . 60 LYS N . 51228 1 542 . 1 . 1 61 61 LEU H H 1 8.419 0.000 . 1 . . . . . 61 LEU H . 51228 1 543 . 1 . 1 61 61 LEU HA H 1 4.723 0.000 . 1 . . . . . 61 LEU HA . 51228 1 544 . 1 . 1 61 61 LEU HB2 H 1 1.547 0.000 . 2 . . . . . 61 LEU HB2 . 51228 1 545 . 1 . 1 61 61 LEU HB3 H 1 1.547 0.000 . 2 . . . . . 61 LEU HB3 . 51228 1 546 . 1 . 1 61 61 LEU HG H 1 1.777 0.000 . 1 . . . . . 61 LEU HG . 51228 1 547 . 1 . 1 61 61 LEU HD11 H 1 0.989 0.000 . 2 . . . . . 61 LEU QD1 . 51228 1 548 . 1 . 1 61 61 LEU HD12 H 1 0.989 0.000 . 2 . . . . . 61 LEU QD1 . 51228 1 549 . 1 . 1 61 61 LEU HD13 H 1 0.989 0.000 . 2 . . . . . 61 LEU QD1 . 51228 1 550 . 1 . 1 61 61 LEU HD21 H 1 0.984 0.000 . 2 . . . . . 61 LEU QD2 . 51228 1 551 . 1 . 1 61 61 LEU HD22 H 1 0.984 0.000 . 2 . . . . . 61 LEU QD2 . 51228 1 552 . 1 . 1 61 61 LEU HD23 H 1 0.984 0.000 . 2 . . . . . 61 LEU QD2 . 51228 1 553 . 1 . 1 61 61 LEU C C 13 175.611 0.000 . 1 . . . . . 61 LEU C . 51228 1 554 . 1 . 1 61 61 LEU CA C 13 53.954 0.000 . 1 . . . . . 61 LEU CA . 51228 1 555 . 1 . 1 61 61 LEU CB C 13 42.800 0.000 . 1 . . . . . 61 LEU CB . 51228 1 556 . 1 . 1 61 61 LEU CG C 13 26.423 0.000 . 1 . . . . . 61 LEU CG . 51228 1 557 . 1 . 1 61 61 LEU CD1 C 13 22.672 0.000 . 1 . . . . . 61 LEU CD1 . 51228 1 558 . 1 . 1 61 61 LEU CD2 C 13 26.266 0.000 . 1 . . . . . 61 LEU CD2 . 51228 1 559 . 1 . 1 61 61 LEU N N 15 126.029 0.000 . 1 . . . . . 61 LEU N . 51228 1 560 . 1 . 1 62 62 ASP H H 1 8.130 0.000 . 1 . . . . . 62 ASP H . 51228 1 561 . 1 . 1 62 62 ASP CA C 13 56.035 0.000 . 1 . . . . . 62 ASP CA . 51228 1 562 . 1 . 1 62 62 ASP CB C 13 42.232 0.000 . 1 . . . . . 62 ASP CB . 51228 1 563 . 1 . 1 62 62 ASP N N 15 128.458 0.000 . 1 . . . . . 62 ASP N . 51228 1 stop_ save_