data_51673 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51673 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(45-67) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-27 _Entry.Accession_date 2022-10-27 _Entry.Last_release_date 2022-10-27 _Entry.Original_release_date 2022-10-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 . . . . 51673 2 Daria Osetrina . . . . 51673 3 Aydar Yulmetov . . . . 51673 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51673 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 51673 '15N chemical shifts' 23 51673 '1H chemical shifts' 116 51673 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 . . 2023-06-26 2022-10-27 update BMRB 'update entry citation' 51673 1 . . 2022-11-02 2022-10-27 original author 'original release' 51673 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51673 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37240295 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Extent of N-Terminus Folding of Semenogelin 1 Cleavage Product Determines Tendency to Amyloid Formation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 24 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 8949 _Citation.Page_last 8949 _Citation.Year 2023 _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 Daria Osetrina D. A. . . 51673 1 2 Aleksandra Kusova A. M. . . 51673 1 3 Aydar Bikmullin A. G. . . 51673 1 4 Evelina Klochkova E. A. . . 51673 1 5 Aydar Yulmetov A. R. . . 51673 1 6 Evgenia Semenova E. A. . . 51673 1 7 Timur Mukhametzyanov T. A. . . 51673 1 8 Konstantin Usachev K. S. . . 51673 1 9 Vladimir Klochkov V. V. . . 51673 1 10 Dmitriy Blokhin D. S. . . 51673 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51673 _Assembly.ID 1 _Assembly.Name 'amyloidogenic SEM1(45-67) peptide' _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 2576.7781 _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 'SEM1(45-67) peptide' 1 $entity_1 . . yes native no no . . . 51673 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51673 _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 ; GQHYSGQKGKQQTESKGSFS IQY ; _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 23 _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 2576.7781 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 51673 1 2 . GLN . 51673 1 3 . HIS . 51673 1 4 . TYR . 51673 1 5 . SER . 51673 1 6 . GLY . 51673 1 7 . GLN . 51673 1 8 . LYS . 51673 1 9 . GLY . 51673 1 10 . LYS . 51673 1 11 . GLN . 51673 1 12 . GLN . 51673 1 13 . THR . 51673 1 14 . GLU . 51673 1 15 . SER . 51673 1 16 . LYS . 51673 1 17 . GLY . 51673 1 18 . SER . 51673 1 19 . PHE . 51673 1 20 . SER . 51673 1 21 . ILE . 51673 1 22 . GLN . 51673 1 23 . TYR . 51673 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 . GLY 1 1 51673 1 . GLN 2 2 51673 1 . HIS 3 3 51673 1 . TYR 4 4 51673 1 . SER 5 5 51673 1 . GLY 6 6 51673 1 . GLN 7 7 51673 1 . LYS 8 8 51673 1 . GLY 9 9 51673 1 . LYS 10 10 51673 1 . GLN 11 11 51673 1 . GLN 12 12 51673 1 . THR 13 13 51673 1 . GLU 14 14 51673 1 . SER 15 15 51673 1 . LYS 16 16 51673 1 . GLY 17 17 51673 1 . SER 18 18 51673 1 . PHE 19 19 51673 1 . SER 20 20 51673 1 . ILE 21 21 51673 1 . GLN 22 22 51673 1 . TYR 23 23 51673 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 51673 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51673 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 51673 _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' . . . . . . . . . . . . . . . . 51673 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51673 _Sample.ID 1 _Sample.Name SEM1(45-67) _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 SEM1(45-67) 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 51673 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 51673 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_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 51673 1 temperature 298 . K 51673 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51673 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _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' . 51673 1 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 51673 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 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 51673 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 1 4 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 1 7 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51673 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 51673 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_Shift _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 na indirect . . . . . . 51673 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51673 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51673 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 51673 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51673 1 2 '2D 1H-13C HSQC' . . . 51673 1 3 '2D 1H-1H TOCSY' . . . 51673 1 4 '2D 1H-1H ROESY' . . . 51673 1 5 '2D 1H-1H NOESY' . . . 51673 1 6 '2D 1H-13C HMBC' . . . 51673 1 7 '2D 1H-13C HSQC-TOCSY' . . . 51673 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 . . 51673 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 GLY HA2 H 1 3.763 0.004 . 1 . . 193 . . 1 GLY HA2 . 51673 1 2 . 1 . 1 1 1 GLY C C 13 169.876 0.011 . 1 . . 196 . . 1 GLY C . 51673 1 3 . 1 . 1 1 1 GLY CA C 13 43.230 . . 1 . . 222 . . 1 GLY CA . 51673 1 4 . 1 . 1 2 2 GLN H H 1 8.538 0.011 . 1 . . 13 . . 2 GLN H . 51673 1 5 . 1 . 1 2 2 GLN HA H 1 4.213 0.004 . 1 . . 81 . . 2 GLN HA . 51673 1 6 . 1 . 1 2 2 GLN HB2 H 1 1.825 0.016 . 1 . . 83 . . 2 GLN HB2 . 51673 1 7 . 1 . 1 2 2 GLN HG2 H 1 2.180 0.005 . 1 . . 82 . . 2 GLN HG2 . 51673 1 8 . 1 . 1 2 2 GLN C C 13 175.533 0.005 . 1 . . 174 . . 2 GLN C . 51673 1 9 . 1 . 1 2 2 GLN CA C 13 55.860 0.035 . 1 . . 162 . . 2 GLN CA . 51673 1 10 . 1 . 1 2 2 GLN CB C 13 29.798 0.005 . 1 . . 161 . . 2 GLN CB . 51673 1 11 . 1 . 1 2 2 GLN CG C 13 33.635 0.022 . 1 . . 160 . . 2 GLN CG . 51673 1 12 . 1 . 1 2 2 GLN CD C 13 180.211 . . 1 . . 163 . . 2 GLN CD . 51673 1 13 . 1 . 1 2 2 GLN N N 15 119.551 . . 1 . . 14 . . 2 GLN N . 51673 1 14 . 1 . 1 3 3 HIS H H 1 8.583 0.014 . 1 . . 1 . . 3 HIS H . 51673 1 15 . 1 . 1 3 3 HIS HA H 1 4.600 0.004 . 1 . . 45 . . 3 HIS HA . 51673 1 16 . 1 . 1 3 3 HIS HB2 H 1 3.104 0.014 . 2 . . 46 . . 3 HIS HB2 . 51673 1 17 . 1 . 1 3 3 HIS HB3 H 1 3.021 0.007 . 2 . . 47 . . 3 HIS HB3 . 51673 1 18 . 1 . 1 3 3 HIS HD2 H 1 7.145 0.005 . 1 . . 105 . . 3 HIS HD2 . 51673 1 19 . 1 . 1 3 3 HIS HE1 H 1 8.497 0.005 . 1 . . 150 . . 3 HIS HE1 . 51673 1 20 . 1 . 1 3 3 HIS C C 13 173.812 0.122 . 1 . . 146 . . 3 HIS C . 51673 1 21 . 1 . 1 3 3 HIS CA C 13 55.092 0.102 . 1 . . 147 . . 3 HIS CA . 51673 1 22 . 1 . 1 3 3 HIS CB C 13 29.204 0.012 . 1 . . 148 . . 3 HIS CB . 51673 1 23 . 1 . 1 3 3 HIS CG C 13 130.843 0.083 . 1 . . 145 . . 3 HIS CG . 51673 1 24 . 1 . 1 3 3 HIS CD2 C 13 120.062 0.034 . 1 . . 144 . . 3 HIS CD2 . 51673 1 25 . 1 . 1 3 3 HIS CE1 C 13 136.417 0.041 . 1 . . 149 . . 3 HIS CE1 . 51673 1 26 . 1 . 1 3 3 HIS N N 15 120.361 . . 1 . . 2 . . 3 HIS N . 51673 1 27 . 1 . 1 4 4 TYR H H 1 8.343 0.014 . 1 . . 41 . . 4 TYR H . 51673 1 28 . 1 . 1 4 4 TYR HA H 1 4.550 0.002 . 1 . . 64 . . 4 TYR HA . 51673 1 29 . 1 . 1 4 4 TYR HB2 H 1 2.912 0.006 . 2 . . 103 . . 4 TYR HB2 . 51673 1 30 . 1 . 1 4 4 TYR HB3 H 1 2.861 0.007 . 2 . . 104 . . 4 TYR HB3 . 51673 1 31 . 1 . 1 4 4 TYR HD1 H 1 7.036 0.005 . 1 . . 192 . . 4 TYR HD1 . 51673 1 32 . 1 . 1 4 4 TYR HD2 H 1 7.036 0.005 . 1 . . 192 . . 4 TYR HD2 . 51673 1 33 . 1 . 1 4 4 TYR C C 13 175.603 0.011 . 1 . . 151 . . 4 TYR C . 51673 1 34 . 1 . 1 4 4 TYR CA C 13 57.819 0.006 . 1 . . 154 . . 4 TYR CA . 51673 1 35 . 1 . 1 4 4 TYR CB C 13 39.124 0.006 . 1 . . 155 . . 4 TYR CB . 51673 1 36 . 1 . 1 4 4 TYR CG C 13 130.284 0.003 . 1 . . 152 . . 4 TYR CG . 51673 1 37 . 1 . 1 4 4 TYR CD1 C 13 133.255 0.003 . 1 . . 153 . . 4 TYR CD1 . 51673 1 38 . 1 . 1 4 4 TYR CD2 C 13 133.255 0.003 . 1 . . 153 . . 4 TYR CD2 . 51673 1 39 . 1 . 1 4 4 TYR N N 15 123.045 . . 1 . . 42 . . 4 TYR N . 51673 1 40 . 1 . 1 5 5 SER H H 1 8.354 0.013 . 1 . . 23 . . 5 SER H . 51673 1 41 . 1 . 1 5 5 SER HA H 1 4.344 0.009 . 1 . . 106 . . 5 SER HA . 51673 1 42 . 1 . 1 5 5 SER HB2 H 1 3.736 0.014 . 1 . . 107 . . 5 SER HB2 . 51673 1 43 . 1 . 1 5 5 SER C C 13 174.635 0.101 . 1 . . 191 . . 5 SER C . 51673 1 44 . 1 . 1 5 5 SER CA C 13 58.187 0.062 . 1 . . 183 . . 5 SER CA . 51673 1 45 . 1 . 1 5 5 SER CB C 13 63.962 0.094 . 1 . . 182 . . 5 SER CB . 51673 1 46 . 1 . 1 5 5 SER N N 15 119.126 . . 1 . . 24 . . 5 SER N . 51673 1 47 . 1 . 1 6 6 GLY H H 1 7.718 0.007 . 1 . . 17 . . 6 GLY H . 51673 1 48 . 1 . 1 6 6 GLY HA2 H 1 3.834 0.006 . 1 . . 88 . . 6 GLY HA2 . 51673 1 49 . 1 . 1 6 6 GLY C C 13 174.521 . . 1 . . 202 . . 6 GLY C . 51673 1 50 . 1 . 1 6 6 GLY CA C 13 45.288 0.025 . 1 . . 184 . . 6 GLY CA . 51673 1 51 . 1 . 1 6 6 GLY N N 15 110.237 . . 1 . . 18 . . 6 GLY N . 51673 1 52 . 1 . 1 7 7 GLN H H 1 8.172 0.005 . 1 . . 7 . . 7 GLN H . 51673 1 53 . 1 . 1 7 7 GLN HA H 1 4.238 0.007 . 1 . . 69 . . 7 GLN HA . 51673 1 54 . 1 . 1 7 7 GLN HB2 H 1 1.993 0.005 . 2 . . 71 . . 7 GLN HB2 . 51673 1 55 . 1 . 1 7 7 GLN HB3 H 1 1.865 0.008 . 2 . . 72 . . 7 GLN HB3 . 51673 1 56 . 1 . 1 7 7 GLN HG2 H 1 2.264 0.005 . 1 . . 70 . . 7 GLN HG2 . 51673 1 57 . 1 . 1 7 7 GLN C C 13 176.344 0.017 . 1 . . 205 . . 7 GLN C . 51673 1 58 . 1 . 1 7 7 GLN CA C 13 55.917 0.044 . 1 . . 209 . . 7 GLN CA . 51673 1 59 . 1 . 1 7 7 GLN CG C 13 33.742 . . 1 . . 210 . . 7 GLN CG . 51673 1 60 . 1 . 1 7 7 GLN CD C 13 180.433 . . 1 . . 211 . . 7 GLN CD . 51673 1 61 . 1 . 1 7 7 GLN N N 15 119.804 . . 1 . . 8 . . 7 GLN N . 51673 1 62 . 1 . 1 8 8 LYS H H 1 8.396 0.003 . 1 . . 27 . . 8 LYS H . 51673 1 63 . 1 . 1 8 8 LYS HA H 1 4.214 0.003 . 1 . . 118 . . 8 LYS HA . 51673 1 64 . 1 . 1 8 8 LYS HB2 H 1 1.672 0.005 . 2 . . 98 . . 8 LYS HB2 . 51673 1 65 . 1 . 1 8 8 LYS HB3 H 1 1.746 0.006 . 2 . . 99 . . 8 LYS HB3 . 51673 1 66 . 1 . 1 8 8 LYS HG2 H 1 1.324 0.009 . 2 . . 95 . . 8 LYS HG2 . 51673 1 67 . 1 . 1 8 8 LYS HG3 H 1 1.366 0.002 . 2 . . 96 . . 8 LYS HG3 . 51673 1 68 . 1 . 1 8 8 LYS HD2 H 1 1.567 0.007 . 1 . . 97 . . 8 LYS HD2 . 51673 1 69 . 1 . 1 8 8 LYS HE2 H 1 2.894 0.009 . 1 . . 108 . . 8 LYS HE2 . 51673 1 70 . 1 . 1 8 8 LYS C C 13 176.809 . . 1 . . 227 . . 8 LYS C . 51673 1 71 . 1 . 1 8 8 LYS CA C 13 56.069 . . 1 . . 207 . . 8 LYS CA . 51673 1 72 . 1 . 1 8 8 LYS CB C 13 33.064 . . 1 . . 224 . . 8 LYS CB . 51673 1 73 . 1 . 1 8 8 LYS CG C 13 24.833 . . 1 . . 225 . . 8 LYS CG . 51673 1 74 . 1 . 1 8 8 LYS CE C 13 42.208 . . 1 . . 223 . . 8 LYS CE . 51673 1 75 . 1 . 1 8 8 LYS N N 15 123.076 . . 1 . . 28 . . 8 LYS N . 51673 1 76 . 1 . 1 9 9 GLY H H 1 8.320 0.016 . 1 . . 19 . . 9 GLY H . 51673 1 77 . 1 . 1 9 9 GLY HA2 H 1 3.868 0.007 . 1 . . 119 . . 9 GLY HA2 . 51673 1 78 . 1 . 1 9 9 GLY C C 13 173.993 0.079 . 1 . . 197 . . 9 GLY C . 51673 1 79 . 1 . 1 9 9 GLY CA C 13 45.237 0.047 . 1 . . 185 . . 9 GLY CA . 51673 1 80 . 1 . 1 9 9 GLY N N 15 110.045 . . 1 . . 20 . . 9 GLY N . 51673 1 81 . 1 . 1 10 10 LYS H H 1 8.110 0.004 . 1 . . 39 . . 10 LYS H . 51673 1 82 . 1 . 1 10 10 LYS HA H 1 4.218 0.006 . 1 . . 59 . . 10 LYS HA . 51673 1 83 . 1 . 1 10 10 LYS HB2 H 1 1.731 0.005 . 2 . . 60 . . 10 LYS HB2 . 51673 1 84 . 1 . 1 10 10 LYS HB3 H 1 1.641 0.004 . 2 . . 61 . . 10 LYS HB3 . 51673 1 85 . 1 . 1 10 10 LYS HG2 H 1 1.315 0.009 . 1 . . 63 . . 10 LYS HG2 . 51673 1 86 . 1 . 1 10 10 LYS HD2 H 1 1.579 0.005 . 1 . . 62 . . 10 LYS HD2 . 51673 1 87 . 1 . 1 10 10 LYS HE2 H 1 2.895 0.003 . 1 . . 110 . . 10 LYS HE2 . 51673 1 88 . 1 . 1 10 10 LYS C C 13 176.606 . . 1 . . 203 . . 10 LYS C . 51673 1 89 . 1 . 1 10 10 LYS CA C 13 56.597 0.156 . 1 . . 168 . . 10 LYS CA . 51673 1 90 . 1 . 1 10 10 LYS CB C 13 33.093 0.042 . 1 . . 166 . . 10 LYS CB . 51673 1 91 . 1 . 1 10 10 LYS CG C 13 24.749 0.048 . 1 . . 165 . . 10 LYS CG . 51673 1 92 . 1 . 1 10 10 LYS CD C 13 29.065 0.01 . 1 . . 164 . . 10 LYS CD . 51673 1 93 . 1 . 1 10 10 LYS CE C 13 42.192 0.034 . 1 . . 167 . . 10 LYS CE . 51673 1 94 . 1 . 1 10 10 LYS N N 15 120.866 . . 1 . . 40 . . 10 LYS N . 51673 1 95 . 1 . 1 11 11 GLN H H 1 8.388 0.004 . 1 . . 25 . . 11 GLN H . 51673 1 96 . 1 . 1 11 11 GLN HA H 1 4.225 0.005 . 1 . . 124 . . 11 GLN HA . 51673 1 97 . 1 . 1 11 11 GLN HB2 H 1 1.989 0.003 . 2 . . 93 . . 11 GLN HB2 . 51673 1 98 . 1 . 1 11 11 GLN HB3 H 1 1.890 0.006 . 2 . . 94 . . 11 GLN HB3 . 51673 1 99 . 1 . 1 11 11 GLN HG2 H 1 2.263 0.004 . 1 . . 92 . . 11 GLN HG2 . 51673 1 100 . 1 . 1 11 11 GLN C C 13 175.971 . . 1 . . 204 . . 11 GLN C . 51673 1 101 . 1 . 1 11 11 GLN CA C 13 55.969 . . 1 . . 220 . . 11 GLN CA . 51673 1 102 . 1 . 1 11 11 GLN CB C 13 29.845 . . 1 . . 201 . . 11 GLN CB . 51673 1 103 . 1 . 1 11 11 GLN N N 15 121.724 . . 1 . . 26 . . 11 GLN N . 51673 1 104 . 1 . 1 12 12 GLN H H 1 8.432 0.004 . 1 . . 15 . . 12 GLN H . 51673 1 105 . 1 . 1 12 12 GLN HA H 1 4.311 0.003 . 1 . . 84 . . 12 GLN HA . 51673 1 106 . 1 . 1 12 12 GLN HB2 H 1 2.020 0.009 . 2 . . 86 . . 12 GLN HB2 . 51673 1 107 . 1 . 1 12 12 GLN HB3 H 1 1.901 0.012 . 2 . . 87 . . 12 GLN HB3 . 51673 1 108 . 1 . 1 12 12 GLN HG2 H 1 2.271 0.004 . 1 . . 85 . . 12 GLN HG2 . 51673 1 109 . 1 . 1 12 12 GLN HE21 H 1 7.432 0.001 . 1 . . 117 . . 12 GLN HE21 . 51673 1 110 . 1 . 1 12 12 GLN HE22 H 1 6.775 0.004 . 1 . . 115 . . 12 GLN HE22 . 51673 1 111 . 1 . 1 12 12 GLN C C 13 175.958 0.02 . 1 . . 172 . . 12 GLN C . 51673 1 112 . 1 . 1 12 12 GLN CA C 13 55.951 0.045 . 1 . . 138 . . 12 GLN CA . 51673 1 113 . 1 . 1 12 12 GLN CB C 13 29.581 0.097 . 1 . . 137 . . 12 GLN CB . 51673 1 114 . 1 . 1 12 12 GLN CG C 13 33.758 0.029 . 1 . . 136 . . 12 GLN CG . 51673 1 115 . 1 . 1 12 12 GLN CD C 13 180.438 0.011 . 1 . . 139 . . 12 GLN CD . 51673 1 116 . 1 . 1 12 12 GLN N N 15 122.226 . . 1 . . 16 . . 12 GLN N . 51673 1 117 . 1 . 1 12 12 GLN NE2 N 15 112.286 0.011 . 1 . . 116 . . 12 GLN NE2 . 51673 1 118 . 1 . 1 13 13 THR H H 1 8.159 0.012 . 1 . . 5 . . 13 THR H . 51673 1 119 . 1 . 1 13 13 THR HA H 1 4.251 0.009 . 1 . . 125 . . 13 THR HA . 51673 1 120 . 1 . 1 13 13 THR HB H 1 4.113 0.005 . 1 . . 67 . . 13 THR HB . 51673 1 121 . 1 . 1 13 13 THR HG21 H 1 1.110 0.005 . 1 . . 68 . . 13 THR HG21 . 51673 1 122 . 1 . 1 13 13 THR HG22 H 1 1.110 0.005 . 1 . . 68 . . 13 THR HG22 . 51673 1 123 . 1 . 1 13 13 THR HG23 H 1 1.110 0.005 . 1 . . 68 . . 13 THR HG23 . 51673 1 124 . 1 . 1 13 13 THR C C 13 174.439 . . 1 . . 134 . . 13 THR C . 51673 1 125 . 1 . 1 13 13 THR CA C 13 61.987 0.017 . 1 . . 132 . . 13 THR CA . 51673 1 126 . 1 . 1 13 13 THR CB C 13 69.824 0.036 . 1 . . 133 . . 13 THR CB . 51673 1 127 . 1 . 1 13 13 THR CG2 C 13 21.627 . . 1 . . 128 . . 13 THR CG2 . 51673 1 128 . 1 . 1 13 13 THR N N 15 115.807 . . 1 . . 6 . . 13 THR N . 51673 1 129 . 1 . 1 14 14 GLU H H 1 8.351 0.004 . 1 . . 3 . . 14 GLU H . 51673 1 130 . 1 . 1 14 14 GLU HB2 H 1 2.029 0.012 . 2 . . 113 . . 14 GLU HB2 . 51673 1 131 . 1 . 1 14 14 GLU HB3 H 1 1.884 0.005 . 2 . . 114 . . 14 GLU HB3 . 51673 1 132 . 1 . 1 14 14 GLU HG2 H 1 2.340 0.015 . 1 . . 112 . . 14 GLU HG2 . 51673 1 133 . 1 . 1 14 14 GLU C C 13 176.000 0.083 . 1 . . 173 . . 14 GLU C . 51673 1 134 . 1 . 1 14 14 GLU CA C 13 55.809 . . 1 . . 217 . . 14 GLU CA . 51673 1 135 . 1 . 1 14 14 GLU CB C 13 29.276 0.133 . 1 . . 170 . . 14 GLU CB . 51673 1 136 . 1 . 1 14 14 GLU CG C 13 33.385 0.075 . 1 . . 169 . . 14 GLU CG . 51673 1 137 . 1 . 1 14 14 GLU CD C 13 180.437 0.053 . 1 . . 171 . . 14 GLU CD . 51673 1 138 . 1 . 1 14 14 GLU N N 15 122.987 . . 1 . . 4 . . 14 GLU N . 51673 1 139 . 1 . 1 15 15 SER H H 1 8.310 0.013 . 1 . . 37 . . 15 SER H . 51673 1 140 . 1 . 1 15 15 SER HA H 1 4.359 0.007 . 1 . . 48 . . 15 SER HA . 51673 1 141 . 1 . 1 15 15 SER HB2 H 1 3.771 0.006 . 1 . . 49 . . 15 SER HB2 . 51673 1 142 . 1 . 1 15 15 SER C C 13 174.525 0.024 . 1 . . 200 . . 15 SER C . 51673 1 143 . 1 . 1 15 15 SER CA C 13 58.369 . . 1 . . 189 . . 15 SER CA . 51673 1 144 . 1 . 1 15 15 SER CB C 13 63.908 0.005 . 1 . . 190 . . 15 SER CB . 51673 1 145 . 1 . 1 15 15 SER N N 15 117.444 . . 1 . . 38 . . 15 SER N . 51673 1 146 . 1 . 1 16 16 LYS H H 1 8.371 0.003 . 1 . . 33 . . 16 LYS H . 51673 1 147 . 1 . 1 16 16 LYS HA H 1 4.250 0.005 . 1 . . 50 . . 16 LYS HA . 51673 1 148 . 1 . 1 16 16 LYS HB2 H 1 1.780 0.009 . 2 . . 51 . . 16 LYS HB2 . 51673 1 149 . 1 . 1 16 16 LYS HB3 H 1 1.686 0.011 . 2 . . 52 . . 16 LYS HB3 . 51673 1 150 . 1 . 1 16 16 LYS HG2 H 1 1.335 0.003 . 2 . . 54 . . 16 LYS HG2 . 51673 1 151 . 1 . 1 16 16 LYS HG3 H 1 1.373 0.001 . 2 . . 55 . . 16 LYS HG3 . 51673 1 152 . 1 . 1 16 16 LYS HD2 H 1 1.587 0.003 . 1 . . 53 . . 16 LYS HD2 . 51673 1 153 . 1 . 1 16 16 LYS HE2 H 1 2.896 0.003 . 1 . . 109 . . 16 LYS HE2 . 51673 1 154 . 1 . 1 16 16 LYS HZ1 H 1 7.429 0.002 . 1 . . 111 . . 16 LYS HZ1 . 51673 1 155 . 1 . 1 16 16 LYS HZ2 H 1 7.429 0.002 . 1 . . 111 . . 16 LYS HZ2 . 51673 1 156 . 1 . 1 16 16 LYS HZ3 H 1 7.429 0.002 . 1 . . 111 . . 16 LYS HZ3 . 51673 1 157 . 1 . 1 16 16 LYS C C 13 176.915 . . 1 . . 206 . . 16 LYS C . 51673 1 158 . 1 . 1 16 16 LYS CA C 13 56.593 . . 1 . . 216 . . 16 LYS CA . 51673 1 159 . 1 . 1 16 16 LYS CB C 13 32.986 0.002 . 1 . . 214 . . 16 LYS CB . 51673 1 160 . 1 . 1 16 16 LYS CG C 13 24.670 0.029 . 1 . . 213 . . 16 LYS CG . 51673 1 161 . 1 . 1 16 16 LYS CD C 13 29.066 . . 1 . . 215 . . 16 LYS CD . 51673 1 162 . 1 . 1 16 16 LYS N N 15 123.395 . . 1 . . 34 . . 16 LYS N . 51673 1 163 . 1 . 1 17 17 GLY H H 1 8.310 0.004 . 1 . . 31 . . 17 GLY H . 51673 1 164 . 1 . 1 17 17 GLY HA2 H 1 3.857 0.008 . 1 . . 120 . . 17 GLY HA2 . 51673 1 165 . 1 . 1 17 17 GLY C C 13 173.929 0.064 . 1 . . 198 . . 17 GLY C . 51673 1 166 . 1 . 1 17 17 GLY CA C 13 45.260 . . 1 . . 221 . . 17 GLY CA . 51673 1 167 . 1 . 1 17 17 GLY N N 15 109.870 . . 1 . . 32 . . 17 GLY N . 51673 1 168 . 1 . 1 18 18 SER H H 1 8.041 0.01 . 1 . . 11 . . 18 SER H . 51673 1 169 . 1 . 1 18 18 SER HA H 1 4.326 0.005 . 1 . . 80 . . 18 SER HA . 51673 1 170 . 1 . 1 18 18 SER HB2 H 1 3.684 0.004 . 1 . . 79 . . 18 SER HB2 . 51673 1 171 . 1 . 1 18 18 SER C C 13 174.217 0.105 . 1 . . 199 . . 18 SER C . 51673 1 172 . 1 . 1 18 18 SER CA C 13 58.328 . . 1 . . 188 . . 18 SER CA . 51673 1 173 . 1 . 1 18 18 SER CB C 13 63.856 . . 1 . . 187 . . 18 SER CB . 51673 1 174 . 1 . 1 18 18 SER N N 15 115.537 . . 1 . . 12 . . 18 SER N . 51673 1 175 . 1 . 1 19 19 PHE H H 1 8.141 0.003 . 1 . . 29 . . 19 PHE H . 51673 1 176 . 1 . 1 19 19 PHE HA H 1 4.604 0.008 . 1 . . 100 . . 19 PHE HA . 51673 1 177 . 1 . 1 19 19 PHE HB2 H 1 3.083 0.007 . 2 . . 101 . . 19 PHE HB2 . 51673 1 178 . 1 . 1 19 19 PHE HB3 H 1 2.945 0.005 . 2 . . 102 . . 19 PHE HB3 . 51673 1 179 . 1 . 1 19 19 PHE HD1 H 1 7.164 0.004 . 1 . . 121 . . 19 PHE HD1 . 51673 1 180 . 1 . 1 19 19 PHE HD2 H 1 7.164 0.004 . 1 . . 121 . . 19 PHE HD2 . 51673 1 181 . 1 . 1 19 19 PHE C C 13 175.444 0.036 . 1 . . 143 . . 19 PHE C . 51673 1 182 . 1 . 1 19 19 PHE CA C 13 57.649 0.042 . 1 . . 142 . . 19 PHE CA . 51673 1 183 . 1 . 1 19 19 PHE CB C 13 39.770 . . 1 . . 212 . . 19 PHE CB . 51673 1 184 . 1 . 1 19 19 PHE CG C 13 138.854 0.016 . 1 . . 140 . . 19 PHE CG . 51673 1 185 . 1 . 1 19 19 PHE CD1 C 13 131.907 0.017 . 1 . . 141 . . 19 PHE CD1 . 51673 1 186 . 1 . 1 19 19 PHE CD2 C 13 131.907 0.017 . 1 . . 141 . . 19 PHE CD2 . 51673 1 187 . 1 . 1 19 19 PHE N N 15 121.696 . . 1 . . 30 . . 19 PHE N . 51673 1 188 . 1 . 1 20 20 SER H H 1 8.076 0.008 . 1 . . 43 . . 20 SER H . 51673 1 189 . 1 . 1 20 20 SER HA H 1 4.353 0.004 . 1 . . 65 . . 20 SER HA . 51673 1 190 . 1 . 1 20 20 SER HB2 H 1 3.693 0.005 . 1 . . 66 . . 20 SER HB2 . 51673 1 191 . 1 . 1 20 20 SER C C 13 173.808 0.074 . 1 . . 180 . . 20 SER C . 51673 1 192 . 1 . 1 20 20 SER CA C 13 58.112 . . 1 . . 186 . . 20 SER CA . 51673 1 193 . 1 . 1 20 20 SER CB C 13 63.942 0.042 . 1 . . 179 . . 20 SER CB . 51673 1 194 . 1 . 1 20 20 SER N N 15 117.336 . . 1 . . 44 . . 20 SER N . 51673 1 195 . 1 . 1 21 21 ILE H H 1 7.988 0.01 . 1 . . 9 . . 21 ILE H . 51673 1 196 . 1 . 1 21 21 ILE HA H 1 4.015 0.005 . 1 . . 73 . . 21 ILE HA . 51673 1 197 . 1 . 1 21 21 ILE HB H 1 1.668 0.004 . 1 . . 74 . . 21 ILE HB . 51673 1 198 . 1 . 1 21 21 ILE HG12 H 1 1.322 0.004 . 2 . . 75 . . 21 ILE HG12 . 51673 1 199 . 1 . 1 21 21 ILE HG13 H 1 1.020 0.004 . 2 . . 76 . . 21 ILE HG13 . 51673 1 200 . 1 . 1 21 21 ILE HG21 H 1 0.642 0.004 . 1 . . 78 . . 21 ILE HG21 . 51673 1 201 . 1 . 1 21 21 ILE HG22 H 1 0.642 0.004 . 1 . . 78 . . 21 ILE HG22 . 51673 1 202 . 1 . 1 21 21 ILE HG23 H 1 0.642 0.004 . 1 . . 78 . . 21 ILE HG23 . 51673 1 203 . 1 . 1 21 21 ILE HD11 H 1 0.759 0.003 . 1 . . 77 . . 21 ILE HD11 . 51673 1 204 . 1 . 1 21 21 ILE HD12 H 1 0.759 0.003 . 1 . . 77 . . 21 ILE HD12 . 51673 1 205 . 1 . 1 21 21 ILE HD13 H 1 0.759 0.003 . 1 . . 77 . . 21 ILE HD13 . 51673 1 206 . 1 . 1 21 21 ILE C C 13 175.430 0.002 . 1 . . 135 . . 21 ILE C . 51673 1 207 . 1 . 1 21 21 ILE CA C 13 61.149 0.047 . 1 . . 131 . . 21 ILE CA . 51673 1 208 . 1 . 1 21 21 ILE CB C 13 38.884 0.005 . 1 . . 130 . . 21 ILE CB . 51673 1 209 . 1 . 1 21 21 ILE CG1 C 13 27.360 0.024 . 1 . . 129 . . 21 ILE CG1 . 51673 1 210 . 1 . 1 21 21 ILE CG2 C 13 17.331 0.038 . 1 . . 127 . . 21 ILE CG2 . 51673 1 211 . 1 . 1 21 21 ILE CD1 C 13 13.012 . . 1 . . 126 . . 21 ILE CD1 . 51673 1 212 . 1 . 1 21 21 ILE N N 15 122.606 . . 1 . . 10 . . 21 ILE N . 51673 1 213 . 1 . 1 22 22 GLN H H 1 8.182 0.008 . 1 . . 21 . . 22 GLN H . 51673 1 214 . 1 . 1 22 22 GLN HA H 1 4.229 0.004 . 1 . . 123 . . 22 GLN HA . 51673 1 215 . 1 . 1 22 22 GLN HB2 H 1 1.916 0.001 . 2 . . 90 . . 22 GLN HB2 . 51673 1 216 . 1 . 1 22 22 GLN HB3 H 1 1.792 0.007 . 2 . . 91 . . 22 GLN HB3 . 51673 1 217 . 1 . 1 22 22 GLN HG2 H 1 2.177 0.003 . 1 . . 89 . . 22 GLN HG2 . 51673 1 218 . 1 . 1 22 22 GLN C C 13 174.766 0.002 . 1 . . 177 . . 22 GLN C . 51673 1 219 . 1 . 1 22 22 GLN CA C 13 55.755 0.127 . 1 . . 176 . . 22 GLN CA . 51673 1 220 . 1 . 1 22 22 GLN CB C 13 29.865 0.006 . 1 . . 208 . . 22 GLN CB . 51673 1 221 . 1 . 1 22 22 GLN CG C 13 33.549 . . 1 . . 175 . . 22 GLN CG . 51673 1 222 . 1 . 1 22 22 GLN CD C 13 180.390 . . 1 . . 178 . . 22 GLN CD . 51673 1 223 . 1 . 1 22 22 GLN N N 15 124.352 . . 1 . . 22 . . 22 GLN N . 51673 1 224 . 1 . 1 23 23 TYR H H 1 7.940 0.014 . 1 . . 35 . . 23 TYR H . 51673 1 225 . 1 . 1 23 23 TYR HA H 1 4.407 0.006 . 1 . . 56 . . 23 TYR HA . 51673 1 226 . 1 . 1 23 23 TYR HB2 H 1 3.030 0.007 . 2 . . 57 . . 23 TYR HB2 . 51673 1 227 . 1 . 1 23 23 TYR HB3 H 1 2.793 0.006 . 2 . . 58 . . 23 TYR HB3 . 51673 1 228 . 1 . 1 23 23 TYR HD1 H 1 7.028 0.004 . 1 . . 122 . . 23 TYR HD1 . 51673 1 229 . 1 . 1 23 23 TYR HD2 H 1 7.028 0.004 . 1 . . 122 . . 23 TYR HD2 . 51673 1 230 . 1 . 1 23 23 TYR CA C 13 58.257 0.064 . 1 . . 158 . . 23 TYR CA . 51673 1 231 . 1 . 1 23 23 TYR CB C 13 39.044 0.043 . 1 . . 159 . . 23 TYR CB . 51673 1 232 . 1 . 1 23 23 TYR CG C 13 131.373 . . 1 . . 156 . . 23 TYR CG . 51673 1 233 . 1 . 1 23 23 TYR CD1 C 13 133.083 0.02 . 1 . . 157 . . 23 TYR CD1 . 51673 1 234 . 1 . 1 23 23 TYR CD2 C 13 133.083 0.02 . 1 . . 157 . . 23 TYR CD2 . 51673 1 235 . 1 . 1 23 23 TYR CE1 C 13 118.144 . . 1 . . 218 . . 23 TYR CE1 . 51673 1 236 . 1 . 1 23 23 TYR CE2 C 13 118.144 . . 1 . . 218 . . 23 TYR CE2 . 51673 1 237 . 1 . 1 23 23 TYR CZ C 13 156.998 . . 1 . . 219 . . 23 TYR CZ . 51673 1 238 . 1 . 1 23 23 TYR N N 15 125.028 . . 1 . . 36 . . 23 TYR N . 51673 1 stop_ save_