data_51691 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51691 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(49-67) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-09 _Entry.Accession_date 2022-11-09 _Entry.Last_release_date 2022-11-09 _Entry.Original_release_date 2022-11-09 _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 Evgenia Semenova . . . . 51691 2 Aydar Yulmetov . . . . 51691 3 Daria Osetrina . . . . 51691 4 Dmitriy Blokhin . . . . 51691 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51691 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 51691 '15N chemical shifts' 18 51691 '1H chemical shifts' 135 51691 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 2022-11-09 update BMRB 'update entry citation' 51691 1 . . 2022-11-16 2022-11-09 original author 'original release' 51691 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51691 _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. . . 51691 1 2 Aleksandra Kusova A. M. . . 51691 1 3 Aydar Bikmullin A. G. . . 51691 1 4 Evelina Klochkova E. A. . . 51691 1 5 Aydar Yulmetov A. R. . . 51691 1 6 Evgenia Semenova E. A. . . 51691 1 7 Timur Mukhametzyanov T. A. . . 51691 1 8 Konstantin Usachev K. S. . . 51691 1 9 Vladimir Klochkov V. V. . . 51691 1 10 Dmitriy Blokhin D. S. . . 51691 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51691 _Assembly.ID 1 _Assembly.Name SEM1(49-67) _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 . _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(49-67) 1 $entity_1 . . yes native no no . . . 51691 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51691 _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 ; SGQKGKQQTESKGSFSIQY ; _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 19 _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 . _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 49 SER . 51691 1 2 50 GLY . 51691 1 3 51 GLN . 51691 1 4 52 LYS . 51691 1 5 53 GLY . 51691 1 6 54 LYS . 51691 1 7 55 GLN . 51691 1 8 56 GLN . 51691 1 9 57 THR . 51691 1 10 58 GLU . 51691 1 11 59 SER . 51691 1 12 60 LYS . 51691 1 13 61 GLY . 51691 1 14 62 SER . 51691 1 15 63 PHE . 51691 1 16 64 SER . 51691 1 17 65 ILE . 51691 1 18 66 GLN . 51691 1 19 67 TYR . 51691 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 51691 1 . GLY 2 2 51691 1 . GLN 3 3 51691 1 . LYS 4 4 51691 1 . GLY 5 5 51691 1 . LYS 6 6 51691 1 . GLN 7 7 51691 1 . GLN 8 8 51691 1 . THR 9 9 51691 1 . GLU 10 10 51691 1 . SER 11 11 51691 1 . LYS 12 12 51691 1 . GLY 13 13 51691 1 . SER 14 14 51691 1 . PHE 15 15 51691 1 . SER 16 16 51691 1 . ILE 17 17 51691 1 . GLN 18 18 51691 1 . TYR 19 19 51691 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 51691 _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 . . . . . . . . . . . . . 51691 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 51691 _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' . . . . . . . . . . . . . . . . 51691 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51691 _Sample.ID 1 _Sample.Name SEM1(49-67) _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SEM1(49-67) 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 51691 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 51691 _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 51691 1 temperature 298 . K 51691 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51691 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51691 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 51691 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE II 500 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51691 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51691 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51691 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51691 1 4 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51691 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51691 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 51691 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ChemShifts _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 . . . . . . 51691 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51691 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51691 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 51691 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SEM1(49-67)_Chemical_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' . . . 51691 1 2 '2D 1H-15N HSQC' . . . 51691 1 3 '2D 1H-13C HSQC' . . . 51691 1 4 '2D 1H-1H ROESY' . . . 51691 1 5 '2D 1H-13C HMBC' . . . 51691 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 . . 51691 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 SER HA H 1 4.326802381 0.007464887495 . . . . . . . 49 SER HA . 51691 1 2 . 1 . 1 1 1 SER HB2 H 1 3.691009439 . . . . . . . . 49 SER HB# . 51691 1 3 . 1 . 1 1 1 SER HB3 H 1 3.691009439 . . . . . . . . 49 SER HB# . 51691 1 4 . 1 . 1 1 1 SER C C 13 172.9577688 . . . . . . . . 49 SER C . 51691 1 5 . 1 . 1 1 1 SER CA C 13 55.59857148 . . . . . . . . 49 SER CA . 51691 1 6 . 1 . 1 1 1 SER CB C 13 61.11401921 0.04379010212 . . . . . . . 49 SER CB . 51691 1 7 . 1 . 1 2 2 GLY H H 1 8.663947402 0.007136325455 . . . . . . . 50 GLY H . 51691 1 8 . 1 . 1 2 2 GLY HA2 H 1 3.953756749 0.000379343255 . . . . . . . 50 GLY HA# . 51691 1 9 . 1 . 1 2 2 GLY HA3 H 1 3.953756749 0.000379343255 . . . . . . . 50 GLY HA# . 51691 1 10 . 1 . 1 2 2 GLY C C 13 171.1037082 . . . . . . . . 50 GLY C . 51691 1 11 . 1 . 1 2 2 GLY CA C 13 42.58126001 . . . . . . . . 50 GLY CA . 51691 1 12 . 1 . 1 2 2 GLY N N 15 109.4346062 . . . . . . . . 50 GLY N . 51691 1 13 . 1 . 1 3 3 GLN H H 1 8.355213759 0.003976552472 . . . . . . . 51 GLN H . 51691 1 14 . 1 . 1 3 3 GLN HA H 1 4.246421351 0.03744925803 . . . . . . . 51 GLN HA . 51691 1 15 . 1 . 1 3 3 GLN HB2 H 1 1.884254159 0.006727209668 . . . . . . . 51 GLN HB2 . 51691 1 16 . 1 . 1 3 3 GLN HB3 H 1 1.995471215 0.003158634746 . . . . . . . 51 GLN HB3 . 51691 1 17 . 1 . 1 3 3 GLN HG2 H 1 2.290214136 0.005914244001 . . . . . . . 51 GLN HG# . 51691 1 18 . 1 . 1 3 3 GLN HG3 H 1 2.290214136 0.005914244001 . . . . . . . 51 GLN HG# . 51691 1 19 . 1 . 1 3 3 GLN HE21 H 1 6.782433515 . . . . . . . . 51 GLN HE2# . 51691 1 20 . 1 . 1 3 3 GLN HE22 H 1 6.782433515 . . . . . . . . 51 GLN HE2# . 51691 1 21 . 1 . 1 3 3 GLN C C 13 173.3781162 0.02024018714 . . . . . . . 51 GLN C . 51691 1 22 . 1 . 1 3 3 GLN CA C 13 53.18285579 0.008590342566 . . . . . . . 51 GLN CA . 51691 1 23 . 1 . 1 3 3 GLN CB C 13 26.7470545 0.008278188296 . . . . . . . 51 GLN CB . 51691 1 24 . 1 . 1 3 3 GLN CG C 13 31.07191407 . . . . . . . . 51 GLN CG . 51691 1 25 . 1 . 1 3 3 GLN N N 15 120.3000225 . . . . . . . . 51 GLN N . 51691 1 26 . 1 . 1 4 4 LYS H H 1 8.439953131 0.006035882559 . . . . . . . 52 LYS H . 51691 1 27 . 1 . 1 4 4 LYS HA H 1 4.238410947 0.004892039077 . . . . . . . 52 LYS HA . 51691 1 28 . 1 . 1 4 4 LYS HB2 H 1 1.695112166 0.0003116542871 . . . . . . . 52 LYS HB2 . 51691 1 29 . 1 . 1 4 4 LYS HB3 H 1 1.751172234 0.004643423816 . . . . . . . 52 LYS HB3 . 51691 1 30 . 1 . 1 4 4 LYS HG2 H 1 1.365896251 0.007420611307 . . . . . . . 52 LYS HG# . 51691 1 31 . 1 . 1 4 4 LYS HG3 H 1 1.365896251 0.007420611307 . . . . . . . 52 LYS HG# . 51691 1 32 . 1 . 1 4 4 LYS HD2 H 1 1.592731328 0.001338198345 . . . . . . . 52 LYS HD# . 51691 1 33 . 1 . 1 4 4 LYS HD3 H 1 1.592731328 0.001338198345 . . . . . . . 52 LYS HD# . 51691 1 34 . 1 . 1 4 4 LYS HE2 H 1 2.925394132 0.005115175991 . . . . . . . 52 LYS HE# . 51691 1 35 . 1 . 1 4 4 LYS HE3 H 1 2.925394132 0.005115175991 . . . . . . . 52 LYS HE# . 51691 1 36 . 1 . 1 4 4 LYS HZ1 H 1 7.432928179 . . . . . . . . 52 LYS HZ# . 51691 1 37 . 1 . 1 4 4 LYS HZ2 H 1 7.432928179 . . . . . . . . 52 LYS HZ# . 51691 1 38 . 1 . 1 4 4 LYS HZ3 H 1 7.432928179 . . . . . . . . 52 LYS HZ# . 51691 1 39 . 1 . 1 4 4 LYS C C 13 174.3295883 0.01486744553 . . . . . . . 52 LYS C . 51691 1 40 . 1 . 1 4 4 LYS CA C 13 59.2483252 . . . . . . . . 52 LYS CA . 51691 1 41 . 1 . 1 4 4 LYS CB C 13 30.3199715 0.03402516986 . . . . . . . 52 LYS CB . 51691 1 42 . 1 . 1 4 4 LYS CG C 13 22.06725892 0.008380831817 . . . . . . . 52 LYS CG . 51691 1 43 . 1 . 1 4 4 LYS CD C 13 26.36938677 0.01768791956 . . . . . . . 52 LYS CD . 51691 1 44 . 1 . 1 4 4 LYS CE C 13 39.45697834 0.000951970844 . . . . . . . 52 LYS CE . 51691 1 45 . 1 . 1 4 4 LYS N N 15 123.3208548 . . . . . . . . 52 LYS N . 51691 1 46 . 1 . 1 5 5 GLY H H 1 8.377037225 0.005959610712 . . . . . . . 53 GLY H . 51691 1 47 . 1 . 1 5 5 GLY HA2 H 1 3.89122276 0.01088268277 . . . . . . . 53 GLY HA# . 51691 1 48 . 1 . 1 5 5 GLY HA3 H 1 3.89122276 0.01088268277 . . . . . . . 53 GLY HA# . 51691 1 49 . 1 . 1 5 5 GLY C C 13 171.2115382 . . . . . . . . 53 GLY C . 51691 1 50 . 1 . 1 5 5 GLY CA C 13 42.60502645 . . . . . . . . 53 GLY CA . 51691 1 51 . 1 . 1 5 5 GLY N N 15 110.3558457 . . . . . . . . 53 GLY N . 51691 1 52 . 1 . 1 6 6 LYS H H 1 8.159299047 0.003281857854 . . . . . . . 54 LYS H . 51691 1 53 . 1 . 1 6 6 LYS HA H 1 4.239326697 0.0117659825 . . . . . . . 54 LYS HA . 51691 1 54 . 1 . 1 6 6 LYS HB2 H 1 1.659867889 0.00790086694 . . . . . . . 54 LYS HB2 . 51691 1 55 . 1 . 1 6 6 LYS HB3 H 1 1.729099071 0.004969257494 . . . . . . . 54 LYS HB3 . 51691 1 56 . 1 . 1 6 6 LYS HG2 H 1 1.326140655 0.007009687804 . . . . . . . 54 LYS HG# . 51691 1 57 . 1 . 1 6 6 LYS HG3 H 1 1.326140655 0.007009687804 . . . . . . . 54 LYS HG# . 51691 1 58 . 1 . 1 6 6 LYS HD2 H 1 1.580165114 0.00775776834 . . . . . . . 54 LYS HD# . 51691 1 59 . 1 . 1 6 6 LYS HD3 H 1 1.580165114 0.00775776834 . . . . . . . 54 LYS HD# . 51691 1 60 . 1 . 1 6 6 LYS HE2 H 1 2.925068345 0.001128388205 . . . . . . . 54 LYS HE# . 51691 1 61 . 1 . 1 6 6 LYS HE3 H 1 2.925068345 0.001128388205 . . . . . . . 54 LYS HE# . 51691 1 62 . 1 . 1 6 6 LYS HZ1 H 1 7.423177669 . . . . . . . . 54 LYS HZ# . 51691 1 63 . 1 . 1 6 6 LYS HZ2 H 1 7.423177669 . . . . . . . . 54 LYS HZ# . 51691 1 64 . 1 . 1 6 6 LYS HZ3 H 1 7.423177669 . . . . . . . . 54 LYS HZ# . 51691 1 65 . 1 . 1 6 6 LYS C C 13 173.2845012 . . . . . . . . 54 LYS C . 51691 1 66 . 1 . 1 6 6 LYS CA C 13 53.87879187 . . . . . . . . 54 LYS CA . 51691 1 67 . 1 . 1 6 6 LYS CB C 13 30.34070421 0.009272293651 . . . . . . . 54 LYS CB . 51691 1 68 . 1 . 1 6 6 LYS CG C 13 24.65710154 . . . . . . . . 54 LYS CG . 51691 1 69 . 1 . 1 6 6 LYS CD C 13 26.375 0.07851736993 . . . . . . . 54 LYS CD . 51691 1 70 . 1 . 1 6 6 LYS CE C 13 39.31691685 . . . . . . . . 54 LYS CE . 51691 1 71 . 1 . 1 6 6 LYS N N 15 121.0060963 . . . . . . . . 54 LYS N . 51691 1 72 . 1 . 1 7 7 GLN H H 1 8.460345763 0.002179621907 . . . . . . . 55 GLN H . 51691 1 73 . 1 . 1 7 7 GLN HA H 1 4.325602856 0.002250870733 . . . . . . . 55 GLN HA . 51691 1 74 . 1 . 1 7 7 GLN HB2 H 1 1.926391318 0.005259413167 . . . . . . . 55 GLN HB2 . 51691 1 75 . 1 . 1 7 7 GLN HB3 H 1 2.021909592 0.003328330282 . . . . . . . 55 GLN HB3 . 51691 1 76 . 1 . 1 7 7 GLN HG2 H 1 2.282642219 0.001692948096 . . . . . . . 55 GLN HG# . 51691 1 77 . 1 . 1 7 7 GLN HG3 H 1 2.282642219 0.001692948096 . . . . . . . 55 GLN HG# . 51691 1 78 . 1 . 1 7 7 GLN HE21 H 1 6.793695147 . . . . . . . . 55 GLN HE2# . 51691 1 79 . 1 . 1 7 7 GLN HE22 H 1 6.793695147 . . . . . . . . 55 GLN HE2# . 51691 1 80 . 1 . 1 7 7 GLN C C 13 173.3292498 0.1152748603 . . . . . . . 55 GLN C . 51691 1 81 . 1 . 1 7 7 GLN CA C 13 53.14577045 0.08963310905 . . . . . . . 55 GLN CA . 51691 1 82 . 1 . 1 7 7 GLN CB C 13 26.80075709 0.01484512972 . . . . . . . 55 GLN CB . 51691 1 83 . 1 . 1 7 7 GLN CG C 13 31.10258747 0.001801493971 . . . . . . . 55 GLN CG . 51691 1 84 . 1 . 1 7 7 GLN N N 15 122.3754356 . . . . . . . . 55 GLN N . 51691 1 85 . 1 . 1 8 8 GLN H H 1 8.424642461 0.004502987702 . . . . . . . 56 GLN H . 51691 1 86 . 1 . 1 8 8 GLN HA H 1 4.236396477 0.005726007757 . . . . . . . 56 GLN HA . 51691 1 87 . 1 . 1 8 8 GLN HB2 H 1 1.902258987 0.003860830702 . . . . . . . 56 GLN HB2 . 51691 1 88 . 1 . 1 8 8 GLN HB3 H 1 1.982591532 0.006390359845 . . . . . . . 56 GLN HB3 . 51691 1 89 . 1 . 1 8 8 GLN HG2 H 1 2.27367722 0.005441199947 . . . . . . . 56 GLN HG# . 51691 1 90 . 1 . 1 8 8 GLN HG3 H 1 2.27367722 0.005441199947 . . . . . . . 56 GLN HG# . 51691 1 91 . 1 . 1 8 8 GLN HE21 H 1 6.788519821 . . . . . . . . 56 GLN HE2# . 51691 1 92 . 1 . 1 8 8 GLN HE22 H 1 6.788519821 . . . . . . . . 56 GLN HE2# . 51691 1 93 . 1 . 1 8 8 GLN C C 13 177.9145446 0.06821282382 . . . . . . . 56 GLN C . 51691 1 94 . 1 . 1 8 8 GLN CA C 13 53.42310489 0.1239860975 . . . . . . . 56 GLN CA . 51691 1 95 . 1 . 1 8 8 GLN CB C 13 26.87199492 0.0032996603 . . . . . . . 56 GLN CB . 51691 1 96 . 1 . 1 8 8 GLN CG C 13 30.94516642 . . . . . . . . 56 GLN CG . 51691 1 97 . 1 . 1 8 8 GLN N N 15 121.9438408 . . . . . . . . 56 GLN N . 51691 1 98 . 1 . 1 9 9 THR H H 1 8.177625176 0.002037709841 . . . . . . . 57 THR H . 51691 1 99 . 1 . 1 9 9 THR HA H 1 4.269274227 0.002919869992 . . . . . . . 57 THR HA . 51691 1 100 . 1 . 1 9 9 THR HB H 1 4.116969544 0.003467720897 . . . . . . . 57 THR HB . 51691 1 101 . 1 . 1 9 9 THR HG21 H 1 1.114396179 0.008096803695 . . . . . . . 57 THR HG2# . 51691 1 102 . 1 . 1 9 9 THR HG22 H 1 1.114396179 0.008096803695 . . . . . . . 57 THR HG2# . 51691 1 103 . 1 . 1 9 9 THR HG23 H 1 1.114396179 0.008096803695 . . . . . . . 57 THR HG2# . 51691 1 104 . 1 . 1 9 9 THR C C 13 172.928886 . . . . . . . . 57 THR C . 51691 1 105 . 1 . 1 9 9 THR CA C 13 59.3244182 . . . . . . . . 57 THR CA . 51691 1 106 . 1 . 1 9 9 THR CB C 13 67.11912954 . . . . . . . . 57 THR CB . 51691 1 107 . 1 . 1 9 9 THR CG2 C 13 18.99202397 0.04278496653 . . . . . . . 57 THR CG2 . 51691 1 108 . 1 . 1 9 9 THR N N 15 115.8919727 . . . . . . . . 57 THR N . 51691 1 109 . 1 . 1 10 10 GLU H H 1 8.37130655 0.002953315485 . . . . . . . 58 GLU H . 51691 1 110 . 1 . 1 10 10 GLU HA H 1 4.345550426 0.0005613346876 . . . . . . . 58 GLU HA . 51691 1 111 . 1 . 1 10 10 GLU HB2 H 1 2.015250257 0.009315915812 . . . . . . . 58 GLU HB# . 51691 1 112 . 1 . 1 10 10 GLU HB3 H 1 2.015250257 0.009315915812 . . . . . . . 58 GLU HB# . 51691 1 113 . 1 . 1 10 10 GLU HG2 H 1 2.328738824 0.01255910141 . . . . . . . 58 GLU HG# . 51691 1 114 . 1 . 1 10 10 GLU HG3 H 1 2.328738824 0.01255910141 . . . . . . . 58 GLU HG# . 51691 1 115 . 1 . 1 10 10 GLU C C 13 177.757719 . . . . . . . . 58 GLU C . 51691 1 116 . 1 . 1 10 10 GLU CA C 13 55.65849388 . . . . . . . . 58 GLU CA . 51691 1 117 . 1 . 1 10 10 GLU CB C 13 26.84514681 0.0345722125 . . . . . . . 58 GLU CB . 51691 1 118 . 1 . 1 10 10 GLU CG C 13 30.98960984 0.02775789131 . . . . . . . 58 GLU CG . 51691 1 119 . 1 . 1 10 10 GLU CD C 13 178.1459488 . . . . . . . . 58 GLU CD . 51691 1 120 . 1 . 1 10 10 GLU N N 15 122.9840737 . . . . . . . . 58 GLU N . 51691 1 121 . 1 . 1 11 11 SER H H 1 8.329306002 0.003698396378 . . . . . . . 59 SER H . 51691 1 122 . 1 . 1 11 11 SER HA H 1 4.376964071 0.01599942065 . . . . . . . 59 SER HA . 51691 1 123 . 1 . 1 11 11 SER HB2 H 1 3.768990825 0.01592326893 . . . . . . . 59 SER HB# . 51691 1 124 . 1 . 1 11 11 SER HB3 H 1 3.768990825 0.01592326893 . . . . . . . 59 SER HB# . 51691 1 125 . 1 . 1 11 11 SER C C 13 171.8180708 0.04293514138 . . . . . . . 59 SER C . 51691 1 126 . 1 . 1 11 11 SER CA C 13 55.53235354 . . . . . . . . 59 SER CA . 51691 1 127 . 1 . 1 11 11 SER CB C 13 61.14879461 0.00489483221 . . . . . . . 59 SER CB . 51691 1 128 . 1 . 1 11 11 SER N N 15 117.5628242 . . . . . . . . 59 SER N . 51691 1 129 . 1 . 1 12 12 LYS H H 1 8.389244129 0.009107964278 . . . . . . . 60 LYS H . 51691 1 130 . 1 . 1 12 12 LYS HA H 1 4.255401425 0.009794526888 . . . . . . . 60 LYS HA . 51691 1 131 . 1 . 1 12 12 LYS HB2 H 1 1.700337326 0.0001779601843 . . . . . . . 60 LYS HB2 . 51691 1 132 . 1 . 1 12 12 LYS HB3 H 1 1.789558447 0.0120583456 . . . . . . . 60 LYS HB3 . 51691 1 133 . 1 . 1 12 12 LYS HG2 H 1 1.35049863 0.008341580401 . . . . . . . 60 LYS HG# . 51691 1 134 . 1 . 1 12 12 LYS HG3 H 1 1.35049863 0.008341580401 . . . . . . . 60 LYS HG# . 51691 1 135 . 1 . 1 12 12 LYS HD2 H 1 1.60227288 0.005196976335 . . . . . . . 60 LYS HD# . 51691 1 136 . 1 . 1 12 12 LYS HD3 H 1 1.60227288 0.005196976335 . . . . . . . 60 LYS HD# . 51691 1 137 . 1 . 1 12 12 LYS HE2 H 1 2.906805796 0.002289189098 . . . . . . . 60 LYS HE# . 51691 1 138 . 1 . 1 12 12 LYS HE3 H 1 2.906805796 0.002289189098 . . . . . . . 60 LYS HE# . 51691 1 139 . 1 . 1 12 12 LYS HZ1 H 1 7.429147501 . . . . . . . . 60 LYS HZ# . 51691 1 140 . 1 . 1 12 12 LYS HZ2 H 1 7.429147501 . . . . . . . . 60 LYS HZ# . 51691 1 141 . 1 . 1 12 12 LYS HZ3 H 1 7.429147501 . . . . . . . . 60 LYS HZ# . 51691 1 142 . 1 . 1 12 12 LYS C C 13 174.0476121 0.170019955 . . . . . . . 60 LYS C . 51691 1 143 . 1 . 1 12 12 LYS CA C 13 59.25074433 0.09638163279 . . . . . . . 60 LYS CA . 51691 1 144 . 1 . 1 12 12 LYS CB C 13 30.34638751 0.03673527502 . . . . . . . 60 LYS CB . 51691 1 145 . 1 . 1 12 12 LYS CG C 13 22.05603432 . . . . . . . . 60 LYS CG . 51691 1 146 . 1 . 1 12 12 LYS CD C 13 26.41467436 0.01452276716 . . . . . . . 60 LYS CD . 51691 1 147 . 1 . 1 12 12 LYS CE C 13 39.37990867 0.02705703714 . . . . . . . 60 LYS CE . 51691 1 148 . 1 . 1 12 12 LYS N N 15 123.4860269 . . . . . . . . 60 LYS N . 51691 1 149 . 1 . 1 13 13 GLY H H 1 8.312879147 0.00237218092 . . . . . . . 61 GLY H . 51691 1 150 . 1 . 1 13 13 GLY HA2 H 1 3.900365794 0.03328901283 . . . . . . . 61 GLY HA# . 51691 1 151 . 1 . 1 13 13 GLY HA3 H 1 3.900365794 0.03328901283 . . . . . . . 61 GLY HA# . 51691 1 152 . 1 . 1 13 13 GLY C C 13 171.4009539 0.02362830299 . . . . . . . 61 GLY C . 51691 1 153 . 1 . 1 13 13 GLY CA C 13 46.9673008 7.703190484 . . . . . . . 61 GLY CA . 51691 1 154 . 1 . 1 13 13 GLY N N 15 109.8918079 . . . . . . . . 61 GLY N . 51691 1 155 . 1 . 1 14 14 SER H H 1 8.053618881 0.005127004751 . . . . . . . 62 SER H . 51691 1 156 . 1 . 1 14 14 SER HA H 1 4.332454182 0.003359961671 . . . . . . . 62 SER HA . 51691 1 157 . 1 . 1 14 14 SER HB2 H 1 3.690814842 0.007258597067 . . . . . . . 62 SER HB# . 51691 1 158 . 1 . 1 14 14 SER HB3 H 1 3.690814842 0.007258597067 . . . . . . . 62 SER HB# . 51691 1 159 . 1 . 1 14 14 SER C C 13 171.4716203 0.09514693152 . . . . . . . 62 SER C . 51691 1 160 . 1 . 1 14 14 SER CA C 13 55.51756957 0.01632430125 . . . . . . . 62 SER CA . 51691 1 161 . 1 . 1 14 14 SER CB C 13 61.03827709 0.1724792394 . . . . . . . 62 SER CB . 51691 1 162 . 1 . 1 14 14 SER N N 15 115.6115557 . . . . . . . . 62 SER N . 51691 1 163 . 1 . 1 15 15 PHE H H 1 8.148329292 0.003101418708 . . . . . . . 63 PHE H . 51691 1 164 . 1 . 1 15 15 PHE HA H 1 4.60986065 0.002186205737 . . . . . . . 63 PHE HA . 51691 1 165 . 1 . 1 15 15 PHE HB2 H 1 3.077026181 0.01468403662 . . . . . . . 63 PHE HB2 . 51691 1 166 . 1 . 1 15 15 PHE HB3 H 1 2.95677514 0.01081458067 . . . . . . . 63 PHE HB3 . 51691 1 167 . 1 . 1 15 15 PHE HD1 H 1 7.172758089 0.008257485298 . . . . . . . 63 PHE HD# . 51691 1 168 . 1 . 1 15 15 PHE HD2 H 1 7.172758089 0.008257485298 . . . . . . . 63 PHE HD# . 51691 1 169 . 1 . 1 15 15 PHE HE1 H 1 7.221096099 0.001444151623 . . . . . . . 63 PHE HE# . 51691 1 170 . 1 . 1 15 15 PHE HE2 H 1 7.221096099 0.001444151623 . . . . . . . 63 PHE HE# . 51691 1 171 . 1 . 1 15 15 PHE HZ H 1 6.717986176 0.00590394183 . . . . . . . 63 PHE HZ . 51691 1 172 . 1 . 1 15 15 PHE C C 13 172.7985163 0.04264460647 . . . . . . . 63 PHE C . 51691 1 173 . 1 . 1 15 15 PHE CA C 13 54.96435476 0.02818965503 . . . . . . . 63 PHE CA . 51691 1 174 . 1 . 1 15 15 PHE CB C 13 36.98250903 0.0154800146 . . . . . . . 63 PHE CB . 51691 1 175 . 1 . 1 15 15 PHE CG C 13 136.1856664 0.01590699703 . . . . . . . 63 PHE CG . 51691 1 176 . 1 . 1 15 15 PHE CD1 C 13 129.0967304 0.08691604573 . . . . . . . 63 PHE CD# . 51691 1 177 . 1 . 1 15 15 PHE CD2 C 13 129.0967304 0.08691604573 . . . . . . . 63 PHE CD# . 51691 1 178 . 1 . 1 15 15 PHE CE1 C 13 127.1173807 0.04496606183 . . . . . . . 63 PHE CE# . 51691 1 179 . 1 . 1 15 15 PHE CE2 C 13 127.1173807 0.04496606183 . . . . . . . 63 PHE CE# . 51691 1 180 . 1 . 1 15 15 PHE CZ C 13 130.4382966 . . . . . . . . 63 PHE CZ . 51691 1 181 . 1 . 1 15 15 PHE N N 15 121.7293441 . . . . . . . . 63 PHE N . 51691 1 182 . 1 . 1 16 16 SER H H 1 8.084013333 0.002698033952 . . . . . . . 64 SER H . 51691 1 183 . 1 . 1 16 16 SER HA H 1 4.354621429 0.003939747765 . . . . . . . 64 SER HA . 51691 1 184 . 1 . 1 16 16 SER HB2 H 1 3.702193889 0.01115444216 . . . . . . . 64 SER HB# . 51691 1 185 . 1 . 1 16 16 SER HB3 H 1 3.702193889 0.01115444216 . . . . . . . 64 SER HB# . 51691 1 186 . 1 . 1 16 16 SER C C 13 171.1301753 0.06384532149 . . . . . . . 64 SER C . 51691 1 187 . 1 . 1 16 16 SER CA C 13 55.44815226 . . . . . . . . 64 SER CA . 51691 1 188 . 1 . 1 16 16 SER CB C 13 61.21619551 0.004293386854 . . . . . . . 64 SER CB . 51691 1 189 . 1 . 1 16 16 SER N N 15 117.3806942 . . . . . . . . 64 SER N . 51691 1 190 . 1 . 1 17 17 ILE H H 1 7.995954707 0.00221205279 . . . . . . . 65 ILE H . 51691 1 191 . 1 . 1 17 17 ILE HA H 1 4.015920545 0.00667688181 . . . . . . . 65 ILE HA . 51691 1 192 . 1 . 1 17 17 ILE HB H 1 1.673567067 0.004844587469 . . . . . . . 65 ILE HB . 51691 1 193 . 1 . 1 17 17 ILE HG12 H 1 1.028775351 0.00197040723 . . . . . . . 65 ILE HG1# . 51691 1 194 . 1 . 1 17 17 ILE HG13 H 1 1.028775351 0.00197040723 . . . . . . . 65 ILE HG1# . 51691 1 195 . 1 . 1 17 17 ILE HG21 H 1 0.762206483 0.01060986847 . . . . . . . 65 ILE HG2# . 51691 1 196 . 1 . 1 17 17 ILE HG22 H 1 0.762206483 0.01060986847 . . . . . . . 65 ILE HG2# . 51691 1 197 . 1 . 1 17 17 ILE HG23 H 1 0.762206483 0.01060986847 . . . . . . . 65 ILE HG2# . 51691 1 198 . 1 . 1 17 17 ILE HD11 H 1 0.6389085707 0.007952904282 . . . . . . . 65 ILE HD1# . 51691 1 199 . 1 . 1 17 17 ILE HD12 H 1 0.6389085707 0.007952904282 . . . . . . . 65 ILE HD1# . 51691 1 200 . 1 . 1 17 17 ILE HD13 H 1 0.6389085707 0.007952904282 . . . . . . . 65 ILE HD1# . 51691 1 201 . 1 . 1 17 17 ILE C C 13 172.8883703 0.06203791744 . . . . . . . 65 ILE C . 51691 1 202 . 1 . 1 17 17 ILE CA C 13 58.42304427 0.0073915314 . . . . . . . 65 ILE CA . 51691 1 203 . 1 . 1 17 17 ILE CB C 13 36.22969852 . . . . . . . . 65 ILE CB . 51691 1 204 . 1 . 1 17 17 ILE CG1 C 13 24.67539679 0.004940619224 . . . . . . . 65 ILE CG1 . 51691 1 205 . 1 . 1 17 17 ILE CD1 C 13 10.28267975 0.005015655219 . . . . . . . 65 ILE CD1 . 51691 1 206 . 1 . 1 17 17 ILE CG2 C 13 14.63040543 0.003052629532 . . . . . . . 65 ILE CG2 . 51691 1 207 . 1 . 1 17 17 ILE N N 15 122.701453 . . . . . . . . 65 ILE N . 51691 1 208 . 1 . 1 18 18 GLN H H 1 8.181992311 0.005136953846 . . . . . . . 66 GLN H . 51691 1 209 . 1 . 1 18 18 GLN HA H 1 4.243357754 0.004519010971 . . . . . . . 66 GLN HA . 51691 1 210 . 1 . 1 18 18 GLN HB2 H 1 1.947960172 0.001689176165 . . . . . . . 66 GLN HB2 . 51691 1 211 . 1 . 1 18 18 GLN HB3 H 1 1.912861622 0.001179646213 . . . . . . . 66 GLN HB3 . 51691 1 212 . 1 . 1 18 18 GLN HG2 H 1 2.178421259 0.01060950746 . . . . . . . 66 GLN HG# . 51691 1 213 . 1 . 1 18 18 GLN HG3 H 1 2.178421259 0.01060950746 . . . . . . . 66 GLN HG# . 51691 1 214 . 1 . 1 18 18 GLN HE21 H 1 6.718527307 . . . . . . . . 66 GLN HE2# . 51691 1 215 . 1 . 1 18 18 GLN HE22 H 1 6.718527307 . . . . . . . . 66 GLN HE2# . 51691 1 216 . 1 . 1 18 18 GLN C C 13 177.8848493 0.04039243267 . . . . . . . 66 GLN C . 51691 1 217 . 1 . 1 18 18 GLN CA C 13 53.26869762 0.5244361049 . . . . . . . 66 GLN CA . 51691 1 218 . 1 . 1 18 18 GLN CB C 13 26.83729888 0.001306095842 . . . . . . . 66 GLN CB . 51691 1 219 . 1 . 1 18 18 GLN CG C 13 31.10438563 0.02407962151 . . . . . . . 66 GLN CG . 51691 1 220 . 1 . 1 18 18 GLN N N 15 124.4528616 . . . . . . . . 66 GLN N . 51691 1 221 . 1 . 1 19 19 TYR H H 1 7.904572526 0.006861148228 . . . . . . . 67 TYR H . 51691 1 222 . 1 . 1 19 19 TYR HA H 1 4.38291798 0.001739698518 . . . . . . . 67 TYR HA . 51691 1 223 . 1 . 1 19 19 TYR HB2 H 1 3.036356461 0.002595398303 . . . . . . . 67 TYR HB2 . 51691 1 224 . 1 . 1 19 19 TYR HB3 H 1 2.785984009 0.01103914099 . . . . . . . 67 TYR HB3 . 51691 1 225 . 1 . 1 19 19 TYR HD1 H 1 7.031104115 0.005013801003 . . . . . . . 67 TYR HD# . 51691 1 226 . 1 . 1 19 19 TYR HD2 H 1 7.031104115 0.005013801003 . . . . . . . 67 TYR HD# . 51691 1 227 . 1 . 1 19 19 TYR HE1 H 1 6.723 . . . . . . . . 67 TYR HE# . 51691 1 228 . 1 . 1 19 19 TYR HE2 H 1 6.723 . . . . . . . . 67 TYR HE# . 51691 1 229 . 1 . 1 19 19 TYR CA C 13 55.72104948 0.07114335772 . . . . . . . 67 TYR CA . 51691 1 230 . 1 . 1 19 19 TYR CB C 13 36.42428543 0.01298664305 . . . . . . . 67 TYR CB . 51691 1 231 . 1 . 1 19 19 TYR CG C 13 128.9500384 0.008132853382 . . . . . . . 67 TYR CG . 51691 1 232 . 1 . 1 19 19 TYR CD1 C 13 130.468572 0.01328326681 . . . . . . . 67 TYR CD# . 51691 1 233 . 1 . 1 19 19 TYR CD2 C 13 130.468572 0.01328326681 . . . . . . . 67 TYR CD# . 51691 1 234 . 1 . 1 19 19 TYR CE1 C 13 115.439 . . . . . . . . 67 TYR CE# . 51691 1 235 . 1 . 1 19 19 TYR CE2 C 13 115.439 . . . . . . . . 67 TYR CE# . 51691 1 236 . 1 . 1 19 19 TYR CZ C 13 154.3139127 0.02608214319 . . . . . . . 67 TYR CZ . 51691 1 237 . 1 . 1 19 19 TYR N N 15 125.6817374 . . . . . . . . 67 TYR N . 51691 1 stop_ save_