data_51231 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51231 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic PAP(85-120) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-16 _Entry.Accession_date 2021-12-16 _Entry.Last_release_date 2021-12-16 _Entry.Original_release_date 2021-12-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Dmitriy Blokhin . S. . . 51231 2 Aleksandra Kusova . M. . . 51231 3 Maria Abramova . . . . 51231 4 Polina Skvortsova . V. . . 51231 5 Aydar Yulmetov . R. . . 51231 6 Vladimir Klochkov . V. . . 51231 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Kazan Federal University' . 51231 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51231 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 51231 '15N chemical shifts' 33 51231 '1H chemical shifts' 220 51231 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 . . 2021-12-20 . original BMRB . 51231 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51231 _Citation.ID 1 _Citation.Name 'entry citation' _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 Assigned Chemical Shifts for amyloidogenic PAP(85-120) peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Struct.' _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 Dmitriy Blokhin . S. . . 51231 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy' 51231 1 'prostatic acid phosphatase' 51231 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51231 _Assembly.ID 1 _Assembly.Name PAP(85-120) _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 4469.1699 _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 PAP(85-120) 1 $entity_1 . . yes native no no . . . 51231 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51231 _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 ; IRKRYRKFLNESYKHEQVYI RSTDVDRTLMSAMTNL ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'PAP(85-120) is a peptide of 36 amino acid residues corresponding to 85-120 amino acid residues of prostatic acid phosphatase.' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4469.1699 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; PAP(85-120) peptide forms amyloid fibrils known as SEVI, which enhance attachment of the virus by viral adhesion to the host cell prior to receptor-specific binding via reducing the electrostatic repulsion between the membranes of the virus and the target cell. ; 51231 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 . ILE . 51231 1 2 . ARG . 51231 1 3 . LYS . 51231 1 4 . ARG . 51231 1 5 . TYR . 51231 1 6 . ARG . 51231 1 7 . LYS . 51231 1 8 . PHE . 51231 1 9 . LEU . 51231 1 10 . ASN . 51231 1 11 . GLU . 51231 1 12 . SER . 51231 1 13 . TYR . 51231 1 14 . LYS . 51231 1 15 . HIS . 51231 1 16 . GLU . 51231 1 17 . GLN . 51231 1 18 . VAL . 51231 1 19 . TYR . 51231 1 20 . ILE . 51231 1 21 . ARG . 51231 1 22 . SER . 51231 1 23 . THR . 51231 1 24 . ASP . 51231 1 25 . VAL . 51231 1 26 . ASP . 51231 1 27 . ARG . 51231 1 28 . THR . 51231 1 29 . LEU . 51231 1 30 . MET . 51231 1 31 . SER . 51231 1 32 . ALA . 51231 1 33 . MET . 51231 1 34 . THR . 51231 1 35 . ASN . 51231 1 36 . LEU . 51231 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 . ILE 1 1 51231 1 . ARG 2 2 51231 1 . LYS 3 3 51231 1 . ARG 4 4 51231 1 . TYR 5 5 51231 1 . ARG 6 6 51231 1 . LYS 7 7 51231 1 . PHE 8 8 51231 1 . LEU 9 9 51231 1 . ASN 10 10 51231 1 . GLU 11 11 51231 1 . SER 12 12 51231 1 . TYR 13 13 51231 1 . LYS 14 14 51231 1 . HIS 15 15 51231 1 . GLU 16 16 51231 1 . GLN 17 17 51231 1 . VAL 18 18 51231 1 . TYR 19 19 51231 1 . ILE 20 20 51231 1 . ARG 21 21 51231 1 . SER 22 22 51231 1 . THR 23 23 51231 1 . ASP 24 24 51231 1 . VAL 25 25 51231 1 . ASP 26 26 51231 1 . ARG 27 27 51231 1 . THR 28 28 51231 1 . LEU 29 29 51231 1 . MET 30 30 51231 1 . SER 31 31 51231 1 . ALA 32 32 51231 1 . MET 33 33 51231 1 . THR 34 34 51231 1 . ASN 35 35 51231 1 . LEU 36 36 51231 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 51231 _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 . . syntetic . . . . . . . . . . . . . . . . . . . . . . 51231 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 51231 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51231 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51231 _Sample.ID 1 _Sample.Name PAP(85-120) _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PAP(85-120) 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 51231 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 51231 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'normal 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 pressure 1 . atm 51231 1 temperature 298 . K 51231 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51231 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51231 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51231 _Software.ID 2 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51231 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51231 _Software.ID 3 _Software.Type . _Software.Name PyRPF _Software.Version 0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51231 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51231 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51231 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 51231 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51231 _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-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51231 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51231 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51231 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51231 1 5 '2D 1H-13C HMBC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51231 1 6 '2D 1H-13C HSQC-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51231 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 51231 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name pap36 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51231 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51231 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51231 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 51231 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 51231 1 2 '2D 1H-13C HSQC' . . . 51231 1 3 '2D 1H-1H NOESY' . . . 51231 1 4 '2D 1H-15N HSQC' . . . 51231 1 5 '2D 1H-13C HMBC' . . . 51231 1 6 '2D 1H-13C HSQC-TOCSY' . . . 51231 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 . . 51231 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 ILE HA H 1 3.794 0.005 . 1 . . 296 . . 1 ILE HA . 51231 1 2 . 1 . 1 1 1 ILE HB H 1 1.871 0.001 . 1 . . 322 . . 1 ILE HB . 51231 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.125 0.0 . 1 . . 348 . . 1 ILE HG12 . 51231 1 4 . 1 . 1 1 1 ILE HG21 H 1 0.901 0.002 . 1 . . 347 . . 1 ILE HG21 . 51231 1 5 . 1 . 1 1 1 ILE HG22 H 1 0.901 0.002 . 1 . . 347 . . 1 ILE HG22 . 51231 1 6 . 1 . 1 1 1 ILE HG23 H 1 0.901 0.002 . 1 . . 347 . . 1 ILE HG23 . 51231 1 7 . 1 . 1 1 1 ILE HD11 H 1 0.837 . . 1 . . 346 . . 1 ILE HD11 . 51231 1 8 . 1 . 1 1 1 ILE HD12 H 1 0.837 . . 1 . . 346 . . 1 ILE HD12 . 51231 1 9 . 1 . 1 1 1 ILE HD13 H 1 0.837 . . 1 . . 346 . . 1 ILE HD13 . 51231 1 10 . 1 . 1 1 1 ILE C C 13 172.069 0.009 . 1 . . 301 . . 1 ILE C . 51231 1 11 . 1 . 1 1 1 ILE CA C 13 60.344 0.029 . 1 . . 214 . . 1 ILE CA . 51231 1 12 . 1 . 1 1 1 ILE CB C 13 39.143 0.021 . 1 . . 297 . . 1 ILE CB . 51231 1 13 . 1 . 1 1 1 ILE CG1 C 13 26.688 0.014 . 1 . . 298 . . 1 ILE CG1 . 51231 1 14 . 1 . 1 1 1 ILE CG2 C 13 16.724 0.015 . 1 . . 299 . . 1 ILE CG2 . 51231 1 15 . 1 . 1 1 1 ILE CD1 C 13 13.182 . . 1 . . 234 . . 1 ILE CD1 . 51231 1 16 . 1 . 1 2 2 ARG H H 1 8.567 0.003 . 1 . . 31 . . 2 ARG H . 51231 1 17 . 1 . 1 2 2 ARG HA H 1 4.312 0.005 . 1 . . 81 . . 2 ARG HA . 51231 1 18 . 1 . 1 2 2 ARG HB2 H 1 1.680 0.0 . 2 . . 87 . . 2 ARG HB2 . 51231 1 19 . 1 . 1 2 2 ARG HB3 H 1 1.729 . . 2 . . 88 . . 2 ARG HB3 . 51231 1 20 . 1 . 1 2 2 ARG HG2 H 1 1.581 . . 2 . . 85 . . 2 ARG HG2 . 51231 1 21 . 1 . 1 2 2 ARG HG3 H 1 1.533 . . 2 . . 86 . . 2 ARG HG3 . 51231 1 22 . 1 . 1 2 2 ARG HD2 H 1 3.106 . . 1 . . 84 . . 2 ARG HD2 . 51231 1 23 . 1 . 1 2 2 ARG HE H 1 7.103 . . 1 . . 304 . . 2 ARG HE . 51231 1 24 . 1 . 1 2 2 ARG C C 13 175.658 0.017 . 1 . . 294 . . 2 ARG C . 51231 1 25 . 1 . 1 2 2 ARG CA C 13 56.097 . . 1 . . 221 . . 2 ARG CA . 51231 1 26 . 1 . 1 2 2 ARG N N 15 125.734 . . 1 . . 32 . . 2 ARG N . 51231 1 27 . 1 . 1 3 3 LYS H H 1 8.410 0.004 . 1 . . 1 . . 3 LYS H . 51231 1 28 . 1 . 1 3 3 LYS HA H 1 4.150 0.003 . 1 . . 82 . . 3 LYS HA . 51231 1 29 . 1 . 1 3 3 LYS HB2 H 1 1.601 0.002 . 1 . . 83 . . 3 LYS HB2 . 51231 1 30 . 1 . 1 3 3 LYS HG2 H 1 1.321 0.005 . 2 . . 89 . . 3 LYS HG2 . 51231 1 31 . 1 . 1 3 3 LYS HG3 H 1 1.238 0.001 . 2 . . 90 . . 3 LYS HG3 . 51231 1 32 . 1 . 1 3 3 LYS HE2 H 1 2.874 0.001 . 1 . . 201 . . 3 LYS HE2 . 51231 1 33 . 1 . 1 3 3 LYS C C 13 175.929 0.023 . 1 . . 316 . . 3 LYS C . 51231 1 34 . 1 . 1 3 3 LYS CA C 13 56.371 . . 1 . . 217 . . 3 LYS CA . 51231 1 35 . 1 . 1 3 3 LYS CB C 13 33.266 . . 1 . . 352 . . 3 LYS CB . 51231 1 36 . 1 . 1 3 3 LYS CG C 13 24.865 0.008 . 1 . . 353 . . 3 LYS CG . 51231 1 37 . 1 . 1 3 3 LYS CE C 13 42.110 . . 1 . . 231 . . 3 LYS CE . 51231 1 38 . 1 . 1 3 3 LYS N N 15 124.435 . . 1 . . 2 . . 3 LYS N . 51231 1 39 . 1 . 1 4 4 ARG H H 1 8.274 0.004 . 1 . . 305 . . 4 ARG H . 51231 1 40 . 1 . 1 4 4 ARG HA H 1 4.310 0.0 . 1 . . 344 . . 4 ARG HA . 51231 1 41 . 1 . 1 4 4 ARG HB2 H 1 1.671 0.004 . 1 . . 152 . . 4 ARG HB2 . 51231 1 42 . 1 . 1 4 4 ARG HG2 H 1 1.496 0.001 . 2 . . 154 . . 4 ARG HG2 . 51231 1 43 . 1 . 1 4 4 ARG HG3 H 1 1.430 0.0 . 2 . . 155 . . 4 ARG HG3 . 51231 1 44 . 1 . 1 4 4 ARG HD2 H 1 3.068 0.001 . 1 . . 306 . . 4 ARG HD2 . 51231 1 45 . 1 . 1 4 4 ARG HE H 1 7.086 0.001 . 1 . . 307 . . 4 ARG HE . 51231 1 46 . 1 . 1 4 4 ARG C C 13 175.541 . . 1 . . 369 . . 4 ARG C . 51231 1 47 . 1 . 1 4 4 ARG CA C 13 55.334 . . 1 . . 361 . . 4 ARG CA . 51231 1 48 . 1 . 1 4 4 ARG N N 15 125.564 . . 1 . . 403 . . 4 ARG N . 51231 1 49 . 1 . 1 5 5 TYR H H 1 8.238 0.002 . 1 . . 13 . . 5 TYR H . 51231 1 50 . 1 . 1 5 5 TYR HA H 1 4.490 0.002 . 1 . . 146 . . 5 TYR HA . 51231 1 51 . 1 . 1 5 5 TYR HB2 H 1 2.829 0.004 . 2 . . 147 . . 5 TYR HB2 . 51231 1 52 . 1 . 1 5 5 TYR HB3 H 1 2.907 0.004 . 2 . . 148 . . 5 TYR HB3 . 51231 1 53 . 1 . 1 5 5 TYR C C 13 175.314 0.03 . 1 . . 366 . . 5 TYR C . 51231 1 54 . 1 . 1 5 5 TYR CA C 13 57.666 . . 1 . . 254 . . 5 TYR CA . 51231 1 55 . 1 . 1 5 5 TYR CB C 13 39.201 0.001 . 1 . . 264 . . 5 TYR CB . 51231 1 56 . 1 . 1 5 5 TYR N N 15 122.393 . . 1 . . 14 . . 5 TYR N . 51231 1 57 . 1 . 1 6 6 ARG H H 1 8.107 0.002 . 1 . . 53 . . 6 ARG H . 51231 1 58 . 1 . 1 6 6 ARG HA H 1 4.148 0.004 . 1 . . 163 . . 6 ARG HA . 51231 1 59 . 1 . 1 6 6 ARG HB2 H 1 1.614 . . 2 . . 198 . . 6 ARG HB2 . 51231 1 60 . 1 . 1 6 6 ARG HB3 H 1 1.564 0.002 . 2 . . 199 . . 6 ARG HB3 . 51231 1 61 . 1 . 1 6 6 ARG HG2 H 1 1.439 . . 2 . . 165 . . 6 ARG HG2 . 51231 1 62 . 1 . 1 6 6 ARG HG3 H 1 1.381 . . 2 . . 166 . . 6 ARG HG3 . 51231 1 63 . 1 . 1 6 6 ARG HD2 H 1 3.049 . . 1 . . 164 . . 6 ARG HD2 . 51231 1 64 . 1 . 1 6 6 ARG HE H 1 7.034 0.017 . 1 . . 309 . . 6 ARG HE . 51231 1 65 . 1 . 1 6 6 ARG C C 13 176.225 . . 1 . . 372 . . 6 ARG C . 51231 1 66 . 1 . 1 6 6 ARG CA C 13 55.738 . . 1 . . 216 . . 6 ARG CA . 51231 1 67 . 1 . 1 6 6 ARG N N 15 123.666 . . 1 . . 54 . . 6 ARG N . 51231 1 68 . 1 . 1 7 7 LYS H H 1 8.125 0.001 . 1 . . 270 . . 7 LYS H . 51231 1 69 . 1 . 1 7 7 LYS HA H 1 4.103 0.002 . 1 . . 156 . . 7 LYS HA . 51231 1 70 . 1 . 1 7 7 LYS HB2 H 1 1.566 0.002 . 1 . . 200 . . 7 LYS HB2 . 51231 1 71 . 1 . 1 7 7 LYS HG2 H 1 1.250 0.0 . 2 . . 159 . . 7 LYS HG2 . 51231 1 72 . 1 . 1 7 7 LYS HG3 H 1 1.171 . . 2 . . 160 . . 7 LYS HG3 . 51231 1 73 . 1 . 1 7 7 LYS HE2 H 1 2.870 0.001 . 1 . . 157 . . 7 LYS HE2 . 51231 1 74 . 1 . 1 7 7 LYS HZ1 H 1 7.434 0.012 . 1 . . 302 . . 7 LYS HZ1 . 51231 1 75 . 1 . 1 7 7 LYS HZ2 H 1 7.434 0.012 . 1 . . 302 . . 7 LYS HZ2 . 51231 1 76 . 1 . 1 7 7 LYS HZ3 H 1 7.434 0.012 . 1 . . 302 . . 7 LYS HZ3 . 51231 1 77 . 1 . 1 7 7 LYS C C 13 175.732 0.031 . 1 . . 340 . . 7 LYS C . 51231 1 78 . 1 . 1 7 7 LYS CA C 13 56.383 . . 1 . . 218 . . 7 LYS CA . 51231 1 79 . 1 . 1 7 7 LYS N N 15 123.053 . . 1 . . 66 . . 7 LYS N . 51231 1 80 . 1 . 1 8 8 PHE H H 1 8.192 0.003 . 1 . . 61 . . 8 PHE H . 51231 1 81 . 1 . 1 8 8 PHE HA H 1 4.544 0.001 . 1 . . 181 . . 8 PHE HA . 51231 1 82 . 1 . 1 8 8 PHE HB2 H 1 3.032 0.001 . 2 . . 182 . . 8 PHE HB2 . 51231 1 83 . 1 . 1 8 8 PHE HB3 H 1 2.900 0.003 . 2 . . 183 . . 8 PHE HB3 . 51231 1 84 . 1 . 1 8 8 PHE C C 13 175.133 0.044 . 1 . . 314 . . 8 PHE C . 51231 1 85 . 1 . 1 8 8 PHE CA C 13 57.228 . . 1 . . 311 . . 8 PHE CA . 51231 1 86 . 1 . 1 8 8 PHE CB C 13 39.668 0.0 . 1 . . 230 . . 8 PHE CB . 51231 1 87 . 1 . 1 8 8 PHE CG C 13 138.826 0.006 . 1 . . 313 . . 8 PHE CG . 51231 1 88 . 1 . 1 8 8 PHE CD1 C 13 131.779 0.019 . 1 . . 312 . . 8 PHE CD1 . 51231 1 89 . 1 . 1 8 8 PHE CD2 C 13 131.779 0.019 . 1 . . 312 . . 8 PHE CD2 . 51231 1 90 . 1 . 1 8 8 PHE N N 15 115.010 . . 1 . . 62 . . 8 PHE N . 51231 1 91 . 1 . 1 9 9 LEU H H 1 8.130 0.003 . 1 . . 65 . . 9 LEU H . 51231 1 92 . 1 . 1 9 9 LEU HA H 1 4.232 0.003 . 1 . . 171 . . 9 LEU HA . 51231 1 93 . 1 . 1 9 9 LEU HB2 H 1 1.458 0.003 . 1 . . 158 . . 9 LEU HB2 . 51231 1 94 . 1 . 1 9 9 LEU HD11 H 1 0.754 0.002 . 2 . . 161 . . 9 LEU HD11 . 51231 1 95 . 1 . 1 9 9 LEU HD12 H 1 0.754 0.002 . 2 . . 161 . . 9 LEU HD12 . 51231 1 96 . 1 . 1 9 9 LEU HD13 H 1 0.754 0.002 . 2 . . 161 . . 9 LEU HD13 . 51231 1 97 . 1 . 1 9 9 LEU HD21 H 1 0.805 0.003 . 2 . . 162 . . 9 LEU HD21 . 51231 1 98 . 1 . 1 9 9 LEU HD22 H 1 0.805 0.003 . 2 . . 162 . . 9 LEU HD22 . 51231 1 99 . 1 . 1 9 9 LEU HD23 H 1 0.805 0.003 . 2 . . 162 . . 9 LEU HD23 . 51231 1 100 . 1 . 1 9 9 LEU C C 13 176.499 0.009 . 1 . . 315 . . 9 LEU C . 51231 1 101 . 1 . 1 9 9 LEU CA C 13 55.806 . . 1 . . 377 . . 9 LEU CA . 51231 1 102 . 1 . 1 9 9 LEU CB C 13 42.534 0.036 . 1 . . 248 . . 9 LEU CB . 51231 1 103 . 1 . 1 9 9 LEU CD1 C 13 23.627 . . 2 . . 327 . . 9 LEU CD1 . 51231 1 104 . 1 . 1 9 9 LEU CD2 C 13 24.757 . . 2 . . 326 . . 9 LEU CD2 . 51231 1 105 . 1 . 1 9 9 LEU N N 15 124.234 . . 1 . . 30 . . 9 LEU N . 51231 1 106 . 1 . 1 10 10 ASN H H 1 8.285 0.001 . 1 . . 3 . . 10 ASN H . 51231 1 107 . 1 . 1 10 10 ASN HA H 1 4.548 0.0 . 1 . . 112 . . 10 ASN HA . 51231 1 108 . 1 . 1 10 10 ASN HB2 H 1 2.754 0.002 . 2 . . 113 . . 10 ASN HB2 . 51231 1 109 . 1 . 1 10 10 ASN HB3 H 1 2.652 0.002 . 2 . . 114 . . 10 ASN HB3 . 51231 1 110 . 1 . 1 10 10 ASN C C 13 175.204 . . 1 . . 373 . . 10 ASN C . 51231 1 111 . 1 . 1 10 10 ASN CA C 13 53.308 0.017 . 1 . . 381 . . 10 ASN CA . 51231 1 112 . 1 . 1 10 10 ASN CB C 13 38.839 0.013 . 1 . . 382 . . 10 ASN CB . 51231 1 113 . 1 . 1 10 10 ASN N N 15 119.712 . . 1 . . 4 . . 10 ASN N . 51231 1 114 . 1 . 1 11 11 GLU H H 1 8.255 0.001 . 1 . . 69 . . 11 GLU H . 51231 1 115 . 1 . 1 11 11 GLU HA H 1 4.271 0.002 . 1 . . 128 . . 11 GLU HA . 51231 1 116 . 1 . 1 11 11 GLU HB2 H 1 1.975 0.004 . 2 . . 130 . . 11 GLU HB2 . 51231 1 117 . 1 . 1 11 11 GLU HB3 H 1 1.838 0.006 . 2 . . 131 . . 11 GLU HB3 . 51231 1 118 . 1 . 1 11 11 GLU HG2 H 1 2.305 0.003 . 1 . . 129 . . 11 GLU HG2 . 51231 1 119 . 1 . 1 11 11 GLU C C 13 175.948 . . 1 . . 368 . . 11 GLU C . 51231 1 120 . 1 . 1 11 11 GLU CA C 13 55.494 . . 1 . . 224 . . 11 GLU CA . 51231 1 121 . 1 . 1 11 11 GLU CB C 13 29.082 0.008 . 1 . . 358 . . 11 GLU CB . 51231 1 122 . 1 . 1 11 11 GLU CG C 13 33.161 . . 1 . . 357 . . 11 GLU CG . 51231 1 123 . 1 . 1 11 11 GLU N N 15 121.014 . . 1 . . 70 . . 11 GLU N . 51231 1 124 . 1 . 1 12 12 SER H H 1 8.218 0.002 . 1 . . 37 . . 12 SER H . 51231 1 125 . 1 . 1 12 12 SER HA H 1 4.296 0.004 . 1 . . 102 . . 12 SER HA . 51231 1 126 . 1 . 1 12 12 SER HB2 H 1 3.730 0.005 . 1 . . 101 . . 12 SER HB2 . 51231 1 127 . 1 . 1 12 12 SER C C 13 174.246 0.027 . 1 . . 334 . . 12 SER C . 51231 1 128 . 1 . 1 12 12 SER CA C 13 58.621 . . 1 . . 252 . . 12 SER CA . 51231 1 129 . 1 . 1 12 12 SER CB C 13 63.634 . . 1 . . 206 . . 12 SER CB . 51231 1 130 . 1 . 1 12 12 SER N N 15 116.650 . . 1 . . 38 . . 12 SER N . 51231 1 131 . 1 . 1 13 13 TYR H H 1 7.969 0.004 . 1 . . 5 . . 13 TYR H . 51231 1 132 . 1 . 1 13 13 TYR HA H 1 4.461 0.004 . 1 . . 138 . . 13 TYR HA . 51231 1 133 . 1 . 1 13 13 TYR HB2 H 1 2.867 0.002 . 2 . . 139 . . 13 TYR HB2 . 51231 1 134 . 1 . 1 13 13 TYR HB3 H 1 2.946 0.002 . 2 . . 140 . . 13 TYR HB3 . 51231 1 135 . 1 . 1 13 13 TYR C C 13 175.655 0.075 . 1 . . 380 . . 13 TYR C . 51231 1 136 . 1 . 1 13 13 TYR CA C 13 57.885 . . 1 . . 255 . . 13 TYR CA . 51231 1 137 . 1 . 1 13 13 TYR CB C 13 38.513 0.002 . 1 . . 253 . . 13 TYR CB . 51231 1 138 . 1 . 1 13 13 TYR N N 15 121.878 . . 1 . . 6 . . 13 TYR N . 51231 1 139 . 1 . 1 14 14 LYS H H 1 7.982 0.003 . 1 . . 25 . . 14 LYS H . 51231 1 140 . 1 . 1 14 14 LYS HA H 1 4.087 0.001 . 1 . . 145 . . 14 LYS HA . 51231 1 141 . 1 . 1 14 14 LYS HB2 H 1 1.627 0.003 . 1 . . 144 . . 14 LYS HB2 . 51231 1 142 . 1 . 1 14 14 LYS HG2 H 1 1.181 0.002 . 1 . . 179 . . 14 LYS HG2 . 51231 1 143 . 1 . 1 14 14 LYS HD2 H 1 1.548 0.002 . 1 . . 143 . . 14 LYS HD2 . 51231 1 144 . 1 . 1 14 14 LYS C C 13 175.856 0.073 . 1 . . 338 . . 14 LYS C . 51231 1 145 . 1 . 1 14 14 LYS CA C 13 56.424 . . 1 . . 401 . . 14 LYS CA . 51231 1 146 . 1 . 1 14 14 LYS CB C 13 32.907 0.001 . 1 . . 250 . . 14 LYS CB . 51231 1 147 . 1 . 1 14 14 LYS N N 15 122.294 . . 1 . . 26 . . 14 LYS N . 51231 1 148 . 1 . 1 15 15 HIS H H 1 8.325 0.004 . 1 . . 11 . . 15 HIS H . 51231 1 149 . 1 . 1 15 15 HIS HA H 1 4.558 0.003 . 1 . . 123 . . 15 HIS HA . 51231 1 150 . 1 . 1 15 15 HIS HB2 H 1 3.174 0.006 . 2 . . 124 . . 15 HIS HB2 . 51231 1 151 . 1 . 1 15 15 HIS HB3 H 1 3.079 0.005 . 2 . . 125 . . 15 HIS HB3 . 51231 1 152 . 1 . 1 15 15 HIS HD2 H 1 7.190 0.006 . 1 . . 291 . . 15 HIS HD2 . 51231 1 153 . 1 . 1 15 15 HIS HE1 H 1 8.509 0.007 . 1 . . 71 . . 15 HIS HE1 . 51231 1 154 . 1 . 1 15 15 HIS C C 13 174.201 0.036 . 1 . . 371 . . 15 HIS C . 51231 1 155 . 1 . 1 15 15 HIS CA C 13 55.267 . . 1 . . 399 . . 15 HIS CA . 51231 1 156 . 1 . 1 15 15 HIS CB C 13 28.824 0.002 . 1 . . 228 . . 15 HIS CB . 51231 1 157 . 1 . 1 15 15 HIS CG C 13 131.071 0.024 . 1 . . 292 . . 15 HIS CG . 51231 1 158 . 1 . 1 15 15 HIS CD2 C 13 120.061 0.022 . 1 . . 290 . . 15 HIS CD2 . 51231 1 159 . 1 . 1 15 15 HIS CE1 C 13 136.378 0.037 . 1 . . 293 . . 15 HIS CE1 . 51231 1 160 . 1 . 1 15 15 HIS N N 15 120.796 . . 1 . . 12 . . 15 HIS N . 51231 1 161 . 1 . 1 16 16 GLU H H 1 8.278 0.002 . 1 . . 23 . . 16 GLU H . 51231 1 162 . 1 . 1 16 16 GLU HA H 1 4.271 0.002 . 1 . . 289 . . 16 GLU HA . 51231 1 163 . 1 . 1 16 16 GLU HB2 H 1 1.996 0.004 . 2 . . 136 . . 16 GLU HB2 . 51231 1 164 . 1 . 1 16 16 GLU HB3 H 1 1.866 0.001 . 2 . . 137 . . 16 GLU HB3 . 51231 1 165 . 1 . 1 16 16 GLU HG2 H 1 2.330 0.001 . 1 . . 135 . . 16 GLU HG2 . 51231 1 166 . 1 . 1 16 16 GLU C C 13 175.673 . . 1 . . 376 . . 16 GLU C . 51231 1 167 . 1 . 1 16 16 GLU CA C 13 55.952 . . 1 . . 222 . . 16 GLU CA . 51231 1 168 . 1 . 1 16 16 GLU CB C 13 29.121 0.003 . 1 . . 266 . . 16 GLU CB . 51231 1 169 . 1 . 1 16 16 GLU CG C 13 33.064 . . 1 . . 265 . . 16 GLU CG . 51231 1 170 . 1 . 1 16 16 GLU N N 15 121.765 . . 1 . . 24 . . 16 GLU N . 51231 1 171 . 1 . 1 17 17 GLN H H 1 8.384 0.003 . 1 . . 35 . . 17 GLN H . 51231 1 172 . 1 . 1 17 17 GLN HA H 1 4.213 0.003 . 1 . . 91 . . 17 GLN HA . 51231 1 173 . 1 . 1 17 17 GLN HB2 H 1 1.876 0.003 . 1 . . 93 . . 17 GLN HB2 . 51231 1 174 . 1 . 1 17 17 GLN HG2 H 1 2.185 0.003 . 1 . . 92 . . 17 GLN HG2 . 51231 1 175 . 1 . 1 17 17 GLN C C 13 175.176 . . 1 . . 365 . . 17 GLN C . 51231 1 176 . 1 . 1 17 17 GLN CA C 13 55.917 0.017 . 1 . . 400 . . 17 GLN CA . 51231 1 177 . 1 . 1 17 17 GLN CB C 13 29.496 . . 1 . . 278 . . 17 GLN CB . 51231 1 178 . 1 . 1 17 17 GLN CG C 13 33.716 . . 1 . . 256 . . 17 GLN CG . 51231 1 179 . 1 . 1 17 17 GLN CD C 13 180.354 . . 1 . . 331 . . 17 GLN CD . 51231 1 180 . 1 . 1 17 17 GLN N N 15 122.172 . . 1 . . 36 . . 17 GLN N . 51231 1 181 . 1 . 1 18 18 VAL H H 1 8.021 0.004 . 1 . . 257 . . 18 VAL H . 51231 1 182 . 1 . 1 18 18 VAL HA H 1 3.989 0.006 . 1 . . 258 . . 18 VAL HA . 51231 1 183 . 1 . 1 18 18 VAL HB H 1 1.890 0.002 . 1 . . 267 . . 18 VAL HB . 51231 1 184 . 1 . 1 18 18 VAL HG11 H 1 0.791 0.007 . 2 . . 259 . . 18 VAL HG11 . 51231 1 185 . 1 . 1 18 18 VAL HG12 H 1 0.791 0.007 . 2 . . 259 . . 18 VAL HG12 . 51231 1 186 . 1 . 1 18 18 VAL HG13 H 1 0.791 0.007 . 2 . . 259 . . 18 VAL HG13 . 51231 1 187 . 1 . 1 18 18 VAL HG21 H 1 0.766 0.002 . 2 . . 351 . . 18 VAL HG21 . 51231 1 188 . 1 . 1 18 18 VAL HG22 H 1 0.766 0.002 . 2 . . 351 . . 18 VAL HG22 . 51231 1 189 . 1 . 1 18 18 VAL HG23 H 1 0.766 0.002 . 2 . . 351 . . 18 VAL HG23 . 51231 1 190 . 1 . 1 18 18 VAL C C 13 175.860 . . 1 . . 319 . . 18 VAL C . 51231 1 191 . 1 . 1 18 18 VAL CA C 13 62.217 0.01 . 1 . . 208 . . 18 VAL CA . 51231 1 192 . 1 . 1 18 18 VAL CB C 13 32.962 . . 1 . . 276 . . 18 VAL CB . 51231 1 193 . 1 . 1 18 18 VAL CG1 C 13 20.474 . . 2 . . 239 . . 18 VAL CG1 . 51231 1 194 . 1 . 1 18 18 VAL CG2 C 13 21.007 . . 2 . . 242 . . 18 VAL CG2 . 51231 1 195 . 1 . 1 18 18 VAL N N 15 124.278 . . 1 . . 402 . . 18 VAL N . 51231 1 196 . 1 . 1 19 19 TYR H H 1 8.247 0.001 . 1 . . 55 . . 19 TYR H . 51231 1 197 . 1 . 1 19 19 TYR HA H 1 4.541 0.003 . 1 . . 175 . . 19 TYR HA . 51231 1 198 . 1 . 1 19 19 TYR HB2 H 1 2.894 0.002 . 2 . . 261 . . 19 TYR HB2 . 51231 1 199 . 1 . 1 19 19 TYR HB3 H 1 2.823 0.003 . 2 . . 262 . . 19 TYR HB3 . 51231 1 200 . 1 . 1 19 19 TYR C C 13 177.036 . . 1 . . 379 . . 19 TYR C . 51231 1 201 . 1 . 1 19 19 TYR CA C 13 57.596 . . 1 . . 260 . . 19 TYR CA . 51231 1 202 . 1 . 1 19 19 TYR CB C 13 38.936 0.003 . 1 . . 263 . . 19 TYR CB . 51231 1 203 . 1 . 1 19 19 TYR N N 15 124.662 . . 1 . . 56 . . 19 TYR N . 51231 1 204 . 1 . 1 20 20 ILE H H 1 8.004 0.002 . 1 . . 67 . . 20 ILE H . 51231 1 205 . 1 . 1 20 20 ILE HA H 1 4.002 0.008 . 1 . . 172 . . 20 ILE HA . 51231 1 206 . 1 . 1 20 20 ILE HB H 1 1.689 0.001 . 1 . . 173 . . 20 ILE HB . 51231 1 207 . 1 . 1 20 20 ILE HG12 H 1 1.044 0.005 . 2 . . 196 . . 20 ILE HG12 . 51231 1 208 . 1 . 1 20 20 ILE HG13 H 1 1.346 0.004 . 2 . . 197 . . 20 ILE HG13 . 51231 1 209 . 1 . 1 20 20 ILE HG21 H 1 0.772 0.004 . 1 . . 174 . . 20 ILE HG21 . 51231 1 210 . 1 . 1 20 20 ILE HG22 H 1 0.772 0.004 . 1 . . 174 . . 20 ILE HG22 . 51231 1 211 . 1 . 1 20 20 ILE HG23 H 1 0.772 0.004 . 1 . . 174 . . 20 ILE HG23 . 51231 1 212 . 1 . 1 20 20 ILE HD11 H 1 0.736 0.0 . 1 . . 323 . . 20 ILE HD11 . 51231 1 213 . 1 . 1 20 20 ILE HD12 H 1 0.736 0.0 . 1 . . 323 . . 20 ILE HD12 . 51231 1 214 . 1 . 1 20 20 ILE HD13 H 1 0.736 0.0 . 1 . . 323 . . 20 ILE HD13 . 51231 1 215 . 1 . 1 20 20 ILE C C 13 175.543 0.011 . 1 . . 320 . . 20 ILE C . 51231 1 216 . 1 . 1 20 20 ILE CA C 13 60.673 0.009 . 1 . . 213 . . 20 ILE CA . 51231 1 217 . 1 . 1 20 20 ILE CB C 13 38.860 . . 1 . . 245 . . 20 ILE CB . 51231 1 218 . 1 . 1 20 20 ILE CG1 C 13 27.147 0.013 . 1 . . 244 . . 20 ILE CG1 . 51231 1 219 . 1 . 1 20 20 ILE CG2 C 13 17.339 . . 1 . . 235 . . 20 ILE CG2 . 51231 1 220 . 1 . 1 20 20 ILE CD1 C 13 12.622 . . 1 . . 233 . . 20 ILE CD1 . 51231 1 221 . 1 . 1 20 20 ILE N N 15 124.441 . . 1 . . 68 . . 20 ILE N . 51231 1 222 . 1 . 1 21 21 ARG H H 1 8.272 0.002 . 1 . . 77 . . 21 ARG H . 51231 1 223 . 1 . 1 21 21 ARG HA H 1 4.228 0.004 . 1 . . 149 . . 21 ARG HA . 51231 1 224 . 1 . 1 21 21 ARG HB2 H 1 1.772 0.002 . 1 . . 151 . . 21 ARG HB2 . 51231 1 225 . 1 . 1 21 21 ARG HG2 H 1 1.593 0.001 . 2 . . 153 . . 21 ARG HG2 . 51231 1 226 . 1 . 1 21 21 ARG HG3 H 1 1.560 . . 2 . . 310 . . 21 ARG HG3 . 51231 1 227 . 1 . 1 21 21 ARG HD2 H 1 3.122 0.0 . 1 . . 150 . . 21 ARG HD2 . 51231 1 228 . 1 . 1 21 21 ARG HE H 1 7.128 0.002 . 1 . . 308 . . 21 ARG HE . 51231 1 229 . 1 . 1 21 21 ARG C C 13 175.591 . . 1 . . 343 . . 21 ARG C . 51231 1 230 . 1 . 1 21 21 ARG CA C 13 55.933 . . 1 . . 223 . . 21 ARG CA . 51231 1 231 . 1 . 1 21 21 ARG N N 15 122.717 . . 1 . . 78 . . 21 ARG N . 51231 1 232 . 1 . 1 22 22 SER H H 1 8.295 0.001 . 1 . . 43 . . 22 SER H . 51231 1 233 . 1 . 1 22 22 SER HA H 1 4.403 0.003 . 1 . . 103 . . 22 SER HA . 51231 1 234 . 1 . 1 22 22 SER HB2 H 1 3.768 0.006 . 2 . . 104 . . 22 SER HB2 . 51231 1 235 . 1 . 1 22 22 SER HB3 H 1 3.839 0.006 . 2 . . 105 . . 22 SER HB3 . 51231 1 236 . 1 . 1 22 22 SER C C 13 174.723 0.009 . 1 . . 332 . . 22 SER C . 51231 1 237 . 1 . 1 22 22 SER CA C 13 58.460 . . 1 . . 211 . . 22 SER CA . 51231 1 238 . 1 . 1 22 22 SER CB C 13 63.754 . . 1 . . 271 . . 22 SER CB . 51231 1 239 . 1 . 1 22 22 SER N N 15 117.657 . . 1 . . 44 . . 22 SER N . 51231 1 240 . 1 . 1 23 23 THR H H 1 8.069 0.002 . 1 . . 75 . . 23 THR H . 51231 1 241 . 1 . 1 23 23 THR HA H 1 4.194 0.001 . 1 . . 191 . . 23 THR HA . 51231 1 242 . 1 . 1 23 23 THR HB H 1 4.134 0.001 . 1 . . 190 . . 23 THR HB . 51231 1 243 . 1 . 1 23 23 THR HG21 H 1 1.126 0.003 . 1 . . 97 . . 23 THR HG21 . 51231 1 244 . 1 . 1 23 23 THR HG22 H 1 1.126 0.003 . 1 . . 97 . . 23 THR HG22 . 51231 1 245 . 1 . 1 23 23 THR HG23 H 1 1.126 0.003 . 1 . . 97 . . 23 THR HG23 . 51231 1 246 . 1 . 1 23 23 THR C C 13 175.412 . . 1 . . 342 . . 23 THR C . 51231 1 247 . 1 . 1 23 23 THR CA C 13 62.604 0.001 . 1 . . 203 . . 23 THR CA . 51231 1 248 . 1 . 1 23 23 THR CB C 13 69.632 . . 1 . . 283 . . 23 THR CB . 51231 1 249 . 1 . 1 23 23 THR N N 15 114.949 . . 1 . . 76 . . 23 THR N . 51231 1 250 . 1 . 1 24 24 ASP H H 1 8.300 0.002 . 1 . . 57 . . 24 ASP H . 51231 1 251 . 1 . 1 24 24 ASP HA H 1 4.639 0.003 . 1 . . 193 . . 24 ASP HA . 51231 1 252 . 1 . 1 24 24 ASP HB2 H 1 2.807 0.001 . 2 . . 194 . . 24 ASP HB2 . 51231 1 253 . 1 . 1 24 24 ASP HB3 H 1 2.695 0.006 . 2 . . 195 . . 24 ASP HB3 . 51231 1 254 . 1 . 1 24 24 ASP C C 13 175.452 0.057 . 1 . . 364 . . 24 ASP C . 51231 1 255 . 1 . 1 24 24 ASP CA C 13 53.525 . . 1 . . 363 . . 24 ASP CA . 51231 1 256 . 1 . 1 24 24 ASP N N 15 121.461 . . 1 . . 58 . . 24 ASP N . 51231 1 257 . 1 . 1 25 25 VAL H H 1 7.939 0.003 . 1 . . 9 . . 25 VAL H . 51231 1 258 . 1 . 1 25 25 VAL HA H 1 3.986 0.006 . 1 . . 115 . . 25 VAL HA . 51231 1 259 . 1 . 1 25 25 VAL HB H 1 2.014 0.003 . 1 . . 116 . . 25 VAL HB . 51231 1 260 . 1 . 1 25 25 VAL HG11 H 1 0.841 0.003 . 2 . . 117 . . 25 VAL HG11 . 51231 1 261 . 1 . 1 25 25 VAL HG12 H 1 0.841 0.003 . 2 . . 117 . . 25 VAL HG12 . 51231 1 262 . 1 . 1 25 25 VAL HG13 H 1 0.841 0.003 . 2 . . 117 . . 25 VAL HG13 . 51231 1 263 . 1 . 1 25 25 VAL HG21 H 1 0.837 0.0 . 2 . . 349 . . 25 VAL HG21 . 51231 1 264 . 1 . 1 25 25 VAL HG22 H 1 0.837 0.0 . 2 . . 349 . . 25 VAL HG22 . 51231 1 265 . 1 . 1 25 25 VAL HG23 H 1 0.837 0.0 . 2 . . 349 . . 25 VAL HG23 . 51231 1 266 . 1 . 1 25 25 VAL C C 13 175.451 . . 1 . . 318 . . 25 VAL C . 51231 1 267 . 1 . 1 25 25 VAL CA C 13 62.686 0.016 . 1 . . 207 . . 25 VAL CA . 51231 1 268 . 1 . 1 25 25 VAL CB C 13 32.680 . . 1 . . 275 . . 25 VAL CB . 51231 1 269 . 1 . 1 25 25 VAL CG1 C 13 20.369 . . 2 . . 240 . . 25 VAL CG1 . 51231 1 270 . 1 . 1 25 25 VAL CG2 C 13 21.040 . . 2 . . 241 . . 25 VAL CG2 . 51231 1 271 . 1 . 1 25 25 VAL N N 15 120.004 . . 1 . . 10 . . 25 VAL N . 51231 1 272 . 1 . 1 26 26 ASP H H 1 8.334 0.002 . 1 . . 59 . . 26 ASP H . 51231 1 273 . 1 . 1 26 26 ASP HA H 1 4.604 0.002 . 1 . . 141 . . 26 ASP HA . 51231 1 274 . 1 . 1 26 26 ASP HB2 H 1 2.846 0.003 . 1 . . 142 . . 26 ASP HB2 . 51231 1 275 . 1 . 1 26 26 ASP C C 13 175.379 . . 1 . . 367 . . 26 ASP C . 51231 1 276 . 1 . 1 26 26 ASP CA C 13 53.352 . . 1 . . 398 . . 26 ASP CA . 51231 1 277 . 1 . 1 26 26 ASP CB C 13 38.551 . . 1 . . 397 . . 26 ASP CB . 51231 1 278 . 1 . 1 26 26 ASP N N 15 122.020 . . 1 . . 60 . . 26 ASP N . 51231 1 279 . 1 . 1 27 27 ARG H H 1 8.204 0.002 . 1 . . 7 . . 27 ARG H . 51231 1 280 . 1 . 1 27 27 ARG HA H 1 4.253 0.001 . 1 . . 189 . . 27 ARG HA . 51231 1 281 . 1 . 1 27 27 ARG HB2 H 1 1.710 0.005 . 2 . . 186 . . 27 ARG HB2 . 51231 1 282 . 1 . 1 27 27 ARG HB3 H 1 1.823 0.005 . 2 . . 187 . . 27 ARG HB3 . 51231 1 283 . 1 . 1 27 27 ARG HG2 H 1 1.577 . . 2 . . 184 . . 27 ARG HG2 . 51231 1 284 . 1 . 1 27 27 ARG HG3 H 1 1.541 . . 2 . . 185 . . 27 ARG HG3 . 51231 1 285 . 1 . 1 27 27 ARG HD2 H 1 3.119 . . 1 . . 188 . . 27 ARG HD2 . 51231 1 286 . 1 . 1 27 27 ARG HE H 1 7.118 . . 1 . . 303 . . 27 ARG HE . 51231 1 287 . 1 . 1 27 27 ARG C C 13 176.599 . . 1 . . 370 . . 27 ARG C . 51231 1 288 . 1 . 1 27 27 ARG CA C 13 56.722 . . 1 . . 215 . . 27 ARG CA . 51231 1 289 . 1 . 1 27 27 ARG CB C 13 30.548 0.002 . 1 . . 272 . . 27 ARG CB . 51231 1 290 . 1 . 1 27 27 ARG N N 15 121.836 . . 1 . . 8 . . 27 ARG N . 51231 1 291 . 1 . 1 28 28 THR H H 1 8.070 0.004 . 1 . . 279 . . 28 THR H . 51231 1 292 . 1 . 1 28 28 THR HA H 1 4.273 0.0 . 1 . . 280 . . 28 THR HA . 51231 1 293 . 1 . 1 28 28 THR HB H 1 4.210 0.0 . 1 . . 281 . . 28 THR HB . 51231 1 294 . 1 . 1 28 28 THR C C 13 174.671 . . 1 . . 396 . . 28 THR C . 51231 1 295 . 1 . 1 28 28 THR CA C 13 61.890 . . 1 . . 282 . . 28 THR CA . 51231 1 296 . 1 . 1 28 28 THR CB C 13 69.629 . . 1 . . 209 . . 28 THR CB . 51231 1 297 . 1 . 1 29 29 LEU H H 1 8.086 0.004 . 1 . . 284 . . 29 LEU H . 51231 1 298 . 1 . 1 29 29 LEU HA H 1 4.261 0.007 . 1 . . 285 . . 29 LEU HA . 51231 1 299 . 1 . 1 29 29 LEU HB2 H 1 1.566 . . 1 . . 286 . . 29 LEU HB2 . 51231 1 300 . 1 . 1 29 29 LEU HD11 H 1 0.790 0.0 . 2 . . 287 . . 29 LEU HD11 . 51231 1 301 . 1 . 1 29 29 LEU HD12 H 1 0.790 0.0 . 2 . . 287 . . 29 LEU HD12 . 51231 1 302 . 1 . 1 29 29 LEU HD13 H 1 0.790 0.0 . 2 . . 287 . . 29 LEU HD13 . 51231 1 303 . 1 . 1 29 29 LEU HD21 H 1 0.846 0.001 . 2 . . 288 . . 29 LEU HD21 . 51231 1 304 . 1 . 1 29 29 LEU HD22 H 1 0.846 0.001 . 2 . . 288 . . 29 LEU HD22 . 51231 1 305 . 1 . 1 29 29 LEU HD23 H 1 0.846 0.001 . 2 . . 288 . . 29 LEU HD23 . 51231 1 306 . 1 . 1 29 29 LEU C C 13 177.436 0.051 . 1 . . 337 . . 29 LEU C . 51231 1 307 . 1 . 1 29 29 LEU CA C 13 54.742 . . 1 . . 226 . . 29 LEU CA . 51231 1 308 . 1 . 1 29 29 LEU CD1 C 13 23.351 . . 2 . . 329 . . 29 LEU CD1 . 51231 1 309 . 1 . 1 29 29 LEU CD2 C 13 24.814 . . 2 . . 328 . . 29 LEU CD2 . 51231 1 310 . 1 . 1 30 30 MET H H 1 8.182 0.004 . 1 . . 17 . . 30 MET H . 51231 1 311 . 1 . 1 30 30 MET HA H 1 4.392 0.002 . 1 . . 118 . . 30 MET HA . 51231 1 312 . 1 . 1 30 30 MET HB2 H 1 1.944 0.001 . 2 . . 121 . . 30 MET HB2 . 51231 1 313 . 1 . 1 30 30 MET HB3 H 1 2.031 0.006 . 2 . . 122 . . 30 MET HB3 . 51231 1 314 . 1 . 1 30 30 MET HG2 H 1 2.462 0.002 . 2 . . 119 . . 30 MET HG2 . 51231 1 315 . 1 . 1 30 30 MET HG3 H 1 2.541 0.003 . 2 . . 120 . . 30 MET HG3 . 51231 1 316 . 1 . 1 30 30 MET HE1 H 1 2.014 . . 1 . . 354 . . 30 MET HE1 . 51231 1 317 . 1 . 1 30 30 MET HE2 H 1 2.014 . . 1 . . 354 . . 30 MET HE2 . 51231 1 318 . 1 . 1 30 30 MET HE3 H 1 2.014 . . 1 . . 354 . . 30 MET HE3 . 51231 1 319 . 1 . 1 30 30 MET C C 13 176.461 . . 1 . . 339 . . 30 MET C . 51231 1 320 . 1 . 1 30 30 MET CA C 13 55.767 0.053 . 1 . . 219 . . 30 MET CA . 51231 1 321 . 1 . 1 30 30 MET CB C 13 32.760 0.0 . 1 . . 273 . . 30 MET CB . 51231 1 322 . 1 . 1 30 30 MET CG C 13 32.035 . . 1 . . 321 . . 30 MET CG . 51231 1 323 . 1 . 1 30 30 MET CE C 13 16.957 . . 1 . . 355 . . 30 MET CE . 51231 1 324 . 1 . 1 30 30 MET N N 15 120.638 . . 1 . . 18 . . 30 MET N . 51231 1 325 . 1 . 1 31 31 SER H H 1 8.110 0.002 . 1 . . 51 . . 31 SER H . 51231 1 326 . 1 . 1 31 31 SER HA H 1 4.323 0.004 . 1 . . 98 . . 31 SER HA . 51231 1 327 . 1 . 1 31 31 SER HB2 H 1 3.821 0.001 . 2 . . 99 . . 31 SER HB2 . 51231 1 328 . 1 . 1 31 31 SER HB3 H 1 3.786 0.012 . 2 . . 100 . . 31 SER HB3 . 51231 1 329 . 1 . 1 31 31 SER C C 13 174.205 0.037 . 1 . . 333 . . 31 SER C . 51231 1 330 . 1 . 1 31 31 SER CA C 13 58.581 . . 1 . . 212 . . 31 SER CA . 51231 1 331 . 1 . 1 31 31 SER CB C 13 63.762 0.0 . 1 . . 204 . . 31 SER CB . 51231 1 332 . 1 . 1 31 31 SER N N 15 116.376 . . 1 . . 52 . . 31 SER N . 51231 1 333 . 1 . 1 32 32 ALA H H 1 8.160 0.004 . 1 . . 41 . . 32 ALA H . 51231 1 334 . 1 . 1 32 32 ALA HA H 1 4.274 0.004 . 1 . . 178 . . 32 ALA HA . 51231 1 335 . 1 . 1 32 32 ALA HB1 H 1 1.334 0.005 . 1 . . 177 . . 32 ALA HB1 . 51231 1 336 . 1 . 1 32 32 ALA HB2 H 1 1.334 0.005 . 1 . . 177 . . 32 ALA HB2 . 51231 1 337 . 1 . 1 32 32 ALA HB3 H 1 1.334 0.005 . 1 . . 177 . . 32 ALA HB3 . 51231 1 338 . 1 . 1 32 32 ALA C C 13 177.700 0.01 . 1 . . 317 . . 32 ALA C . 51231 1 339 . 1 . 1 32 32 ALA CA C 13 52.678 0.013 . 1 . . 227 . . 32 ALA CA . 51231 1 340 . 1 . 1 32 32 ALA CB C 13 19.207 . . 1 . . 238 . . 32 ALA CB . 51231 1 341 . 1 . 1 32 32 ALA N N 15 125.310 . . 1 . . 42 . . 32 ALA N . 51231 1 342 . 1 . 1 33 33 MET H H 1 8.155 0.002 . 1 . . 63 . . 33 MET H . 51231 1 343 . 1 . 1 33 33 MET HA H 1 4.439 0.005 . 1 . . 106 . . 33 MET HA . 51231 1 344 . 1 . 1 33 33 MET HB2 H 1 1.953 0.003 . 2 . . 109 . . 33 MET HB2 . 51231 1 345 . 1 . 1 33 33 MET HB3 H 1 2.048 0.009 . 2 . . 110 . . 33 MET HB3 . 51231 1 346 . 1 . 1 33 33 MET HG2 H 1 2.469 0.002 . 2 . . 107 . . 33 MET HG2 . 51231 1 347 . 1 . 1 33 33 MET HG3 H 1 2.551 0.004 . 2 . . 108 . . 33 MET HG3 . 51231 1 348 . 1 . 1 33 33 MET HE1 H 1 2.019 . . 1 . . 356 . . 33 MET HE1 . 51231 1 349 . 1 . 1 33 33 MET HE2 H 1 2.019 . . 1 . . 356 . . 33 MET HE2 . 51231 1 350 . 1 . 1 33 33 MET HE3 H 1 2.019 . . 1 . . 356 . . 33 MET HE3 . 51231 1 351 . 1 . 1 33 33 MET C C 13 176.351 0.022 . 1 . . 336 . . 33 MET C . 51231 1 352 . 1 . 1 33 33 MET CA C 13 55.627 0.008 . 1 . . 220 . . 33 MET CA . 51231 1 353 . 1 . 1 33 33 MET CB C 13 32.784 . . 1 . . 274 . . 33 MET CB . 51231 1 354 . 1 . 1 33 33 MET CG C 13 32.073 0.002 . 1 . . 229 . . 33 MET CG . 51231 1 355 . 1 . 1 33 33 MET CE C 13 16.961 . . 1 . . 237 . . 33 MET CE . 51231 1 356 . 1 . 1 33 33 MET N N 15 118.741 . . 1 . . 64 . . 33 MET N . 51231 1 357 . 1 . 1 34 34 THR H H 1 7.956 0.004 . 1 . . 49 . . 34 THR H . 51231 1 358 . 1 . 1 34 34 THR HA H 1 4.255 0.003 . 1 . . 95 . . 34 THR HA . 51231 1 359 . 1 . 1 34 34 THR HB H 1 4.136 0.003 . 1 . . 96 . . 34 THR HB . 51231 1 360 . 1 . 1 34 34 THR HG21 H 1 1.117 0.001 . 1 . . 94 . . 34 THR HG21 . 51231 1 361 . 1 . 1 34 34 THR HG22 H 1 1.117 0.001 . 1 . . 94 . . 34 THR HG22 . 51231 1 362 . 1 . 1 34 34 THR HG23 H 1 1.117 0.001 . 1 . . 94 . . 34 THR HG23 . 51231 1 363 . 1 . 1 34 34 THR C C 13 173.851 0.013 . 1 . . 335 . . 34 THR C . 51231 1 364 . 1 . 1 34 34 THR CA C 13 61.898 . . 1 . . 202 . . 34 THR CA . 51231 1 365 . 1 . 1 34 34 THR CB C 13 69.771 . . 1 . . 210 . . 34 THR CB . 51231 1 366 . 1 . 1 34 34 THR CG2 C 13 21.479 . . 1 . . 277 . . 34 THR CG2 . 51231 1 367 . 1 . 1 34 34 THR N N 15 114.356 . . 1 . . 50 . . 34 THR N . 51231 1 368 . 1 . 1 35 35 ASN H H 1 8.326 0.004 . 1 . . 79 . . 35 ASN H . 51231 1 369 . 1 . 1 35 35 ASN HA H 1 4.668 0.004 . 1 . . 111 . . 35 ASN HA . 51231 1 370 . 1 . 1 35 35 ASN HB2 H 1 2.668 0.002 . 2 . . 126 . . 35 ASN HB2 . 51231 1 371 . 1 . 1 35 35 ASN HB3 H 1 2.758 0.003 . 2 . . 127 . . 35 ASN HB3 . 51231 1 372 . 1 . 1 35 35 ASN C C 13 174.506 0.021 . 1 . . 324 . . 35 ASN C . 51231 1 373 . 1 . 1 35 35 ASN CA C 13 53.136 0.016 . 1 . . 384 . . 35 ASN CA . 51231 1 374 . 1 . 1 35 35 ASN CB C 13 38.857 0.005 . 1 . . 383 . . 35 ASN CB . 51231 1 375 . 1 . 1 35 35 ASN CG C 13 177.167 . . 1 . . 325 . . 35 ASN CG . 51231 1 376 . 1 . 1 35 35 ASN N N 15 119.392 . . 1 . . 80 . . 35 ASN N . 51231 1 377 . 1 . 1 36 36 LEU H H 1 8.027 0.004 . 1 . . 33 . . 36 LEU H . 51231 1 378 . 1 . 1 36 36 LEU HA H 1 4.249 0.007 . 1 . . 132 . . 36 LEU HA . 51231 1 379 . 1 . 1 36 36 LEU HB2 H 1 1.552 0.002 . 1 . . 268 . . 36 LEU HB2 . 51231 1 380 . 1 . 1 36 36 LEU HD11 H 1 0.839 0.003 . 1 . . 269 . . 36 LEU HD11 . 51231 1 381 . 1 . 1 36 36 LEU HD12 H 1 0.839 0.003 . 1 . . 269 . . 36 LEU HD12 . 51231 1 382 . 1 . 1 36 36 LEU HD13 H 1 0.839 0.003 . 1 . . 269 . . 36 LEU HD13 . 51231 1 383 . 1 . 1 36 36 LEU C C 13 176.309 . . 1 . . 378 . . 36 LEU C . 51231 1 384 . 1 . 1 36 36 LEU CA C 13 55.004 . . 1 . . 225 . . 36 LEU CA . 51231 1 385 . 1 . 1 36 36 LEU CB C 13 42.286 0.028 . 1 . . 247 . . 36 LEU CB . 51231 1 386 . 1 . 1 36 36 LEU CD1 C 13 25.034 . . 1 . . 330 . . 36 LEU CD1 . 51231 1 387 . 1 . 1 36 36 LEU N N 15 121.568 . . 1 . . 34 . . 36 LEU N . 51231 1 stop_ save_