data_26900 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26900 _Entry.Title ; Beta-endorphin salt-free amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-16 _Entry.Accession_date 2016-09-16 _Entry.Last_release_date 2016-09-16 _Entry.Original_release_date 2016-09-16 _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 SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Carolin Seuring . . . . 26900 2 Joeri Verasdonck . . . . 26900 3 Philippe Ringler . . . . 26900 4 Riccardo Cadalbert . . . . 26900 5 Henning Stahlberg . . . . 26900 6 Anja Boeckmann . . . . 26900 7 Beat Meier . H. . . 26900 8 Roland Riek . . . . 26900 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'ETH Zurich' . 26900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 122 26900 '15N chemical shifts' 28 26900 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 . . 2021-07-22 . original BMRB . 26900 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26900 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28075583 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Amyloid Fibril Polymorphism: Almost Identical on the Atomic Level, Mesoscopically Very Different ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J Phys Chem B' _Citation.Journal_name_full 'The journal of physical chemistry. B' _Citation.Journal_volume 121 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5207 _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 1783 _Citation.Page_last 1792 _Citation.Year 2017 _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 Carolin Seuring . . . . 26900 1 2 Joeri Verasdonck . . . . 26900 1 3 Philippe Ringler . . . . 26900 1 4 Riccardo Cadalbert . . . . 26900 1 5 Henning Stahlberg . . . . 26900 1 6 Anja Boeckmann . . . . 26900 1 7 Beat Meier . H. . . 26900 1 8 Roland Riek . . . . 26900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26900 _Assembly.ID 1 _Assembly.Name 'beta-endorphin amyloid fibril' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'beta-endorphin amyloid fibril' 1 $beta-endorphin A . yes native no no . . . 26900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-endorphin _Entity.Sf_category entity _Entity.Sf_framecode beta-endorphin _Entity.Entry_ID 26900 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta-endorphin _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 ; YGGFMTSEKSQTPLVTLFKN AIIKNAYKKE ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . TYR . 26900 1 2 . GLY . 26900 1 3 . GLY . 26900 1 4 . PHE . 26900 1 5 . MET . 26900 1 6 . THR . 26900 1 7 . SER . 26900 1 8 . GLU . 26900 1 9 . LYS . 26900 1 10 . SER . 26900 1 11 . GLN . 26900 1 12 . THR . 26900 1 13 . PRO . 26900 1 14 . LEU . 26900 1 15 . VAL . 26900 1 16 . THR . 26900 1 17 . LEU . 26900 1 18 . PHE . 26900 1 19 . LYS . 26900 1 20 . ASN . 26900 1 21 . ALA . 26900 1 22 . ILE . 26900 1 23 . ILE . 26900 1 24 . LYS . 26900 1 25 . ASN . 26900 1 26 . ALA . 26900 1 27 . TYR . 26900 1 28 . LYS . 26900 1 29 . LYS . 26900 1 30 . GLU . 26900 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 . TYR 1 1 26900 1 . GLY 2 2 26900 1 . GLY 3 3 26900 1 . PHE 4 4 26900 1 . MET 5 5 26900 1 . THR 6 6 26900 1 . SER 7 7 26900 1 . GLU 8 8 26900 1 . LYS 9 9 26900 1 . SER 10 10 26900 1 . GLN 11 11 26900 1 . THR 12 12 26900 1 . PRO 13 13 26900 1 . LEU 14 14 26900 1 . VAL 15 15 26900 1 . THR 16 16 26900 1 . LEU 17 17 26900 1 . PHE 18 18 26900 1 . LYS 19 19 26900 1 . ASN 20 20 26900 1 . ALA 21 21 26900 1 . ILE 22 22 26900 1 . ILE 23 23 26900 1 . LYS 24 24 26900 1 . ASN 25 25 26900 1 . ALA 26 26 26900 1 . TYR 27 27 26900 1 . LYS 28 28 26900 1 . LYS 29 29 26900 1 . GLU 30 30 26900 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26900 _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 $beta-endorphin . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26900 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26900 _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 $beta-endorphin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-32a . . . 26900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26900 _Sample.ID 1 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system no _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 beta-endorphin '[U-100% 13C; U-100% 15N]' . . 1 $beta-endorphin . . 25 . . mg . . . . 26900 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 26900 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 26900 1 pressure 1 . atm 26900 1 temperature 273 . K 26900 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26900 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26900 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 26900 1 'data analysis' . 26900 1 processing . 26900 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26900 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 26900 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26900 _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 20 ms DAR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26900 1 2 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26900 1 3 '3D NCOCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26900 1 4 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26900 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26900 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 26900 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26900 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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 20 ms DAR' . . . 26900 1 2 '2D NCA' . . . 26900 1 3 '3D NCOCA' . . . 26900 1 4 '3D NCACX' . . . 26900 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 4 4 PHE C C 13 174.72 0.000 . 1 . . . . . 4 PHE C . 26900 1 2 . 1 . 1 4 4 PHE CA C 13 56.01 0.038 . 1 . . . . . 4 PHE CA . 26900 1 3 . 1 . 1 4 4 PHE CB C 13 41.76 0.125 . 1 . . . . . 4 PHE CB . 26900 1 4 . 1 . 1 4 4 PHE CG C 13 137.48 0.038 . 1 . . . . . 4 PHE CG . 26900 1 5 . 1 . 1 4 4 PHE CD1 C 13 131.94 0.443 . 1 . . . . . 4 PHE CD1 . 26900 1 6 . 1 . 1 4 4 PHE CD2 C 13 131.94 0.443 . 1 . . . . . 4 PHE CD2 . 26900 1 7 . 1 . 1 4 4 PHE CE1 C 13 130.54 0.161 . 1 . . . . . 4 PHE CE1 . 26900 1 8 . 1 . 1 4 4 PHE CE2 C 13 130.54 0.161 . 1 . . . . . 4 PHE CE2 . 26900 1 9 . 1 . 1 4 4 PHE CZ C 13 127.79 0.039 . 1 . . . . . 4 PHE CZ . 26900 1 10 . 1 . 1 4 4 PHE N N 15 123.54 0.238 . 1 . . . . . 4 PHE N . 26900 1 11 . 1 . 1 5 5 MET C C 13 174.02 0.002 . 1 . . . . . 5 MET C . 26900 1 12 . 1 . 1 5 5 MET CA C 13 53.76 0.028 . 1 . . . . . 5 MET CA . 26900 1 13 . 1 . 1 5 5 MET N N 15 124.02 0.003 . 1 . . . . . 5 MET N . 26900 1 14 . 1 . 1 6 6 THR C C 13 174.82 0.021 . 1 . . . . . 6 THR C . 26900 1 15 . 1 . 1 6 6 THR CA C 13 59.11 0.093 . 1 . . . . . 6 THR CA . 26900 1 16 . 1 . 1 6 6 THR CB C 13 70.56 0.046 . 1 . . . . . 6 THR CB . 26900 1 17 . 1 . 1 6 6 THR CG2 C 13 21.39 0.050 . 1 . . . . . 6 THR CG2 . 26900 1 18 . 1 . 1 6 6 THR N N 15 115.78 0.055 . 1 . . . . . 6 THR N . 26900 1 19 . 1 . 1 7 7 SER C C 13 174.96 0.118 . 1 . . . . . 7 SER C . 26900 1 20 . 1 . 1 7 7 SER CA C 13 56.73 0.079 . 1 . . . . . 7 SER CA . 26900 1 21 . 1 . 1 7 7 SER CB C 13 65.02 0.069 . 1 . . . . . 7 SER CB . 26900 1 22 . 1 . 1 7 7 SER N N 15 115.48 0.026 . 1 . . . . . 7 SER N . 26900 1 23 . 1 . 1 8 8 GLU C C 13 174.95 0.225 . 1 . . . . . 8 GLU C . 26900 1 24 . 1 . 1 8 8 GLU CA C 13 53.73 0.043 . 1 . . . . . 8 GLU CA . 26900 1 25 . 1 . 1 8 8 GLU CB C 13 30.32 0.049 . 1 . . . . . 8 GLU CB . 26900 1 26 . 1 . 1 8 8 GLU CG C 13 32.75 0.121 . 1 . . . . . 8 GLU CG . 26900 1 27 . 1 . 1 8 8 GLU N N 15 126.65 0.044 . 1 . . . . . 8 GLU N . 26900 1 28 . 1 . 1 9 9 LYS C C 13 172.90 0.081 . 1 . . . . . 9 LYS C . 26900 1 29 . 1 . 1 9 9 LYS CA C 13 54.58 0.257 . 1 . . . . . 9 LYS CA . 26900 1 30 . 1 . 1 9 9 LYS CB C 13 36.49 0.125 . 1 . . . . . 9 LYS CB . 26900 1 31 . 1 . 1 9 9 LYS CG C 13 25.05 0.084 . 1 . . . . . 9 LYS CG . 26900 1 32 . 1 . 1 9 9 LYS CD C 13 29.57 0.088 . 1 . . . . . 9 LYS CD . 26900 1 33 . 1 . 1 9 9 LYS CE C 13 41.85 0.066 . 1 . . . . . 9 LYS CE . 26900 1 34 . 1 . 1 9 9 LYS N N 15 126.17 0.213 . 1 . . . . . 9 LYS N . 26900 1 35 . 1 . 1 10 10 SER C C 13 174.32 0.048 . 1 . . . . . 10 SER C . 26900 1 36 . 1 . 1 10 10 SER CA C 13 55.21 0.060 . 1 . . . . . 10 SER CA . 26900 1 37 . 1 . 1 10 10 SER CB C 13 64.94 0.052 . 1 . . . . . 10 SER CB . 26900 1 38 . 1 . 1 10 10 SER N N 15 118.30 0.061 . 1 . . . . . 10 SER N . 26900 1 39 . 1 . 1 11 11 GLN C C 13 175.26 0.106 . 1 . . . . . 11 GLN C . 26900 1 40 . 1 . 1 11 11 GLN CA C 13 53.67 0.099 . 1 . . . . . 11 GLN CA . 26900 1 41 . 1 . 1 11 11 GLN CB C 13 32.78 0.079 . 1 . . . . . 11 GLN CB . 26900 1 42 . 1 . 1 11 11 GLN CG C 13 33.94 0.277 . 1 . . . . . 11 GLN CG . 26900 1 43 . 1 . 1 11 11 GLN CD C 13 179.26 0.099 . 1 . . . . . 11 GLN CD . 26900 1 44 . 1 . 1 11 11 GLN N N 15 126.61 0.045 . 1 . . . . . 11 GLN N . 26900 1 45 . 1 . 1 12 12 THR C C 13 172.45 0.112 . 1 . . . . . 12 THR C . 26900 1 46 . 1 . 1 12 12 THR CA C 13 53.15 0.128 . 1 . . . . . 12 THR CA . 26900 1 47 . 1 . 1 12 12 THR CB C 13 71.29 0.082 . 1 . . . . . 12 THR CB . 26900 1 48 . 1 . 1 12 12 THR CG2 C 13 19.02 0.072 . 1 . . . . . 12 THR CG2 . 26900 1 49 . 1 . 1 12 12 THR N N 15 112.02 0.240 . 1 . . . . . 12 THR N . 26900 1 50 . 1 . 1 13 13 PRO C C 13 173.04 0.105 . 1 . . . . . 13 PRO C . 26900 1 51 . 1 . 1 13 13 PRO CA C 13 61.06 0.089 . 1 . . . . . 13 PRO CA . 26900 1 52 . 1 . 1 13 13 PRO CB C 13 29.57 0.070 . 1 . . . . . 13 PRO CB . 26900 1 53 . 1 . 1 13 13 PRO CG C 13 27.15 0.082 . 1 . . . . . 13 PRO CG . 26900 1 54 . 1 . 1 13 13 PRO CD C 13 47.95 0.091 . 1 . . . . . 13 PRO CD . 26900 1 55 . 1 . 1 13 13 PRO N N 15 140.59 0.030 . 1 . . . . . 13 PRO N . 26900 1 56 . 1 . 1 14 14 LEU C C 13 174.68 0.064 . 1 . . . . . 14 LEU C . 26900 1 57 . 1 . 1 14 14 LEU CA C 13 53.84 0.058 . 1 . . . . . 14 LEU CA . 26900 1 58 . 1 . 1 14 14 LEU CB C 13 41.21 0.102 . 1 . . . . . 14 LEU CB . 26900 1 59 . 1 . 1 14 14 LEU CG C 13 29.22 0.133 . 1 . . . . . 14 LEU CG . 26900 1 60 . 1 . 1 14 14 LEU CD1 C 13 26.84 0.107 . 2 . . . . . 14 LEU CD1 . 26900 1 61 . 1 . 1 14 14 LEU CD2 C 13 23.64 0.085 . 2 . . . . . 14 LEU CD2 . 26900 1 62 . 1 . 1 14 14 LEU N N 15 132.61 0.046 . 1 . . . . . 14 LEU N . 26900 1 63 . 1 . 1 15 15 VAL C C 13 177.21 0.036 . 1 . . . . . 15 VAL C . 26900 1 64 . 1 . 1 15 15 VAL CA C 13 60.07 0.084 . 1 . . . . . 15 VAL CA . 26900 1 65 . 1 . 1 15 15 VAL CB C 13 35.11 0.073 . 1 . . . . . 15 VAL CB . 26900 1 66 . 1 . 1 15 15 VAL CG1 C 13 20.26 0.161 . 2 . . . . . 15 VAL CG1 . 26900 1 67 . 1 . 1 15 15 VAL CG2 C 13 20.26 0.070 . 2 . . . . . 15 VAL CG2 . 26900 1 68 . 1 . 1 15 15 VAL N N 15 120.68 0.094 . 1 . . . . . 15 VAL N . 26900 1 69 . 1 . 1 16 16 THR C C 13 171.27 0.050 . 1 . . . . . 16 THR C . 26900 1 70 . 1 . 1 16 16 THR CA C 13 62.53 0.072 . 1 . . . . . 16 THR CA . 26900 1 71 . 1 . 1 16 16 THR CB C 13 69.89 0.074 . 1 . . . . . 16 THR CB . 26900 1 72 . 1 . 1 16 16 THR CG2 C 13 20.46 0.074 . 1 . . . . . 16 THR CG2 . 26900 1 73 . 1 . 1 16 16 THR N N 15 131.23 0.101 . 1 . . . . . 16 THR N . 26900 1 74 . 1 . 1 17 17 LEU C C 13 173.02 0.073 . 1 . . . . . 17 LEU C . 26900 1 75 . 1 . 1 17 17 LEU CA C 13 53.43 0.183 . 1 . . . . . 17 LEU CA . 26900 1 76 . 1 . 1 17 17 LEU CB C 13 45.84 0.071 . 1 . . . . . 17 LEU CB . 26900 1 77 . 1 . 1 17 17 LEU CG C 13 27.19 0.142 . 1 . . . . . 17 LEU CG . 26900 1 78 . 1 . 1 17 17 LEU CD2 C 13 25.43 0.000 . 1 . . . . . 17 LEU CD2 . 26900 1 79 . 1 . 1 17 17 LEU N N 15 127.93 0.031 . 1 . . . . . 17 LEU N . 26900 1 80 . 1 . 1 18 18 PHE C C 13 173.50 0.042 . 1 . . . . . 18 PHE C . 26900 1 81 . 1 . 1 18 18 PHE CA C 13 56.16 0.079 . 1 . . . . . 18 PHE CA . 26900 1 82 . 1 . 1 18 18 PHE CB C 13 41.14 0.286 . 1 . . . . . 18 PHE CB . 26900 1 83 . 1 . 1 18 18 PHE CG C 13 137.64 0.105 . 1 . . . . . 18 PHE CG . 26900 1 84 . 1 . 1 18 18 PHE CD1 C 13 131.78 0.346 . 1 . . . . . 18 PHE CD1 . 26900 1 85 . 1 . 1 18 18 PHE CD2 C 13 131.32 0.346 . 1 . . . . . 18 PHE CD2 . 26900 1 86 . 1 . 1 18 18 PHE CE1 C 13 130.77 0.048 . 1 . . . . . 18 PHE CE1 . 26900 1 87 . 1 . 1 18 18 PHE CE2 C 13 130.77 0.048 . 1 . . . . . 18 PHE CE2 . 26900 1 88 . 1 . 1 18 18 PHE CZ C 13 127.50 0.149 . 1 . . . . . 18 PHE CZ . 26900 1 89 . 1 . 1 18 18 PHE N N 15 123.04 0.096 . 1 . . . . . 18 PHE N . 26900 1 90 . 1 . 1 19 19 LYS C C 13 174.90 0.051 . 1 . . . . . 19 LYS C . 26900 1 91 . 1 . 1 19 19 LYS CA C 13 53.71 0.087 . 1 . . . . . 19 LYS CA . 26900 1 92 . 1 . 1 19 19 LYS CB C 13 34.60 0.297 . 1 . . . . . 19 LYS CB . 26900 1 93 . 1 . 1 19 19 LYS CG C 13 24.78 0.086 . 1 . . . . . 19 LYS CG . 26900 1 94 . 1 . 1 19 19 LYS CE C 13 41.85 0.041 . 1 . . . . . 19 LYS CE . 26900 1 95 . 1 . 1 19 19 LYS N N 15 123.65 0.073 . 1 . . . . . 19 LYS N . 26900 1 96 . 1 . 1 20 20 ASN C C 13 172.09 0.043 . 1 . . . . . 20 ASN C . 26900 1 97 . 1 . 1 20 20 ASN CA C 13 53.87 0.069 . 1 . . . . . 20 ASN CA . 26900 1 98 . 1 . 1 20 20 ASN CB C 13 35.89 0.167 . 1 . . . . . 20 ASN CB . 26900 1 99 . 1 . 1 20 20 ASN CG C 13 178.02 0.062 . 1 . . . . . 20 ASN CG . 26900 1 100 . 1 . 1 20 20 ASN N N 15 122.64 0.062 . 1 . . . . . 20 ASN N . 26900 1 101 . 1 . 1 20 20 ASN ND2 N 15 112.32 0.000 . 1 . . . . . 20 ASN ND2 . 26900 1 102 . 1 . 1 21 21 ALA C C 13 174.82 0.075 . 1 . . . . . 21 ALA C . 26900 1 103 . 1 . 1 21 21 ALA CA C 13 49.51 0.065 . 1 . . . . . 21 ALA CA . 26900 1 104 . 1 . 1 21 21 ALA CB C 13 21.41 0.084 . 1 . . . . . 21 ALA CB . 26900 1 105 . 1 . 1 21 21 ALA N N 15 124.19 0.055 . 1 . . . . . 21 ALA N . 26900 1 106 . 1 . 1 22 22 ILE C C 13 173.46 0.042 . 1 . . . . . 22 ILE C . 26900 1 107 . 1 . 1 22 22 ILE CA C 13 59.29 0.086 . 1 . . . . . 22 ILE CA . 26900 1 108 . 1 . 1 22 22 ILE CB C 13 42.46 0.083 . 1 . . . . . 22 ILE CB . 26900 1 109 . 1 . 1 22 22 ILE CG1 C 13 27.46 0.103 . 1 . . . . . 22 ILE CG1 . 26900 1 110 . 1 . 1 22 22 ILE CG2 C 13 17.08 0.090 . 1 . . . . . 22 ILE CG2 . 26900 1 111 . 1 . 1 22 22 ILE CD1 C 13 13.62 0.078 . 1 . . . . . 22 ILE CD1 . 26900 1 112 . 1 . 1 22 22 ILE N N 15 122.38 0.050 . 1 . . . . . 22 ILE N . 26900 1 113 . 1 . 1 23 23 ILE C C 13 174.03 0.031 . 1 . . . . . 23 ILE C . 26900 1 114 . 1 . 1 23 23 ILE CA C 13 60.54 0.055 . 1 . . . . . 23 ILE CA . 26900 1 115 . 1 . 1 23 23 ILE CB C 13 40.63 0.105 . 1 . . . . . 23 ILE CB . 26900 1 116 . 1 . 1 23 23 ILE CG1 C 13 27.86 0.080 . 1 . . . . . 23 ILE CG1 . 26900 1 117 . 1 . 1 23 23 ILE CG2 C 13 17.95 0.078 . 1 . . . . . 23 ILE CG2 . 26900 1 118 . 1 . 1 23 23 ILE CD1 C 13 14.13 0.050 . 1 . . . . . 23 ILE CD1 . 26900 1 119 . 1 . 1 23 23 ILE N N 15 126.88 0.024 . 1 . . . . . 23 ILE N . 26900 1 120 . 1 . 1 24 24 LYS C C 13 175.00 0.053 . 1 . . . . . 24 LYS C . 26900 1 121 . 1 . 1 24 24 LYS CA C 13 52.86 0.000 . 1 . . . . . 24 LYS CA . 26900 1 122 . 1 . 1 24 24 LYS CB C 13 36.57 0.034 . 1 . . . . . 24 LYS CB . 26900 1 123 . 1 . 1 24 24 LYS CD C 13 29.97 0.256 . 1 . . . . . 24 LYS CD . 26900 1 124 . 1 . 1 24 24 LYS N N 15 124.46 0.000 . 1 . . . . . 24 LYS N . 26900 1 125 . 1 . 1 25 25 ASN C C 13 174.41 0.087 . 1 . . . . . 25 ASN C . 26900 1 126 . 1 . 1 25 25 ASN CA C 13 51.73 0.080 . 1 . . . . . 25 ASN CA . 26900 1 127 . 1 . 1 25 25 ASN CB C 13 34.67 0.100 . 1 . . . . . 25 ASN CB . 26900 1 128 . 1 . 1 25 25 ASN CG C 13 179.35 0.061 . 1 . . . . . 25 ASN CG . 26900 1 129 . 1 . 1 25 25 ASN N N 15 123.27 0.148 . 1 . . . . . 25 ASN N . 26900 1 130 . 1 . 1 25 25 ASN ND2 N 15 111.66 0.000 . 1 . . . . . 25 ASN ND2 . 26900 1 131 . 1 . 1 26 26 ALA C C 13 174.70 0.116 . 1 . . . . . 26 ALA C . 26900 1 132 . 1 . 1 26 26 ALA CA C 13 49.66 0.087 . 1 . . . . . 26 ALA CA . 26900 1 133 . 1 . 1 26 26 ALA CB C 13 24.70 0.079 . 1 . . . . . 26 ALA CB . 26900 1 134 . 1 . 1 26 26 ALA N N 15 116.60 0.127 . 1 . . . . . 26 ALA N . 26900 1 135 . 1 . 1 27 27 TYR C C 13 174.52 0.000 . 1 . . . . . 27 TYR C . 26900 1 136 . 1 . 1 27 27 TYR CA C 13 58.116 0.000 . 1 . . . . . 27 TYR CA . 26900 1 137 . 1 . 1 27 27 TYR CB C 13 34.29 0.264 . 1 . . . . . 27 TYR CB . 26900 1 138 . 1 . 1 27 27 TYR CD1 C 13 134.48 0.047 . 1 . . . . . 27 TYR CD1 . 26900 1 139 . 1 . 1 27 27 TYR CD2 C 13 134.48 0.047 . 1 . . . . . 27 TYR CD2 . 26900 1 140 . 1 . 1 27 27 TYR CZ C 13 156.32 0.192 . 1 . . . . . 27 TYR CZ . 26900 1 141 . 1 . 1 27 27 TYR N N 15 116.65 0.028 . 1 . . . . . 27 TYR N . 26900 1 142 . 1 . 1 28 28 LYS C C 13 175.03 0.001 . 1 . . . . . 28 LYS C . 26900 1 143 . 1 . 1 28 28 LYS CA C 13 53.69 0.001 . 1 . . . . . 28 LYS CA . 26900 1 144 . 1 . 1 28 28 LYS CB C 13 37.18 0.000 . 1 . . . . . 28 LYS CB . 26900 1 145 . 1 . 1 28 28 LYS CG C 13 25.26 0.000 . 1 . . . . . 28 LYS CG . 26900 1 146 . 1 . 1 28 28 LYS CD C 13 29.37 0.000 . 1 . . . . . 28 LYS CD . 26900 1 147 . 1 . 1 28 28 LYS N N 15 115.80 0.145 . 1 . . . . . 28 LYS N . 26900 1 148 . 1 . 1 29 29 LYS C C 13 175.66 0.000 . 1 . . . . . 29 LYS C . 26900 1 149 . 1 . 1 29 29 LYS CE C 13 41.45 0.000 . 1 . . . . . 29 LYS CE . 26900 1 150 . 1 . 1 29 29 LYS N N 15 121.12 0.000 . 1 . . . . . 29 LYS N . 26900 1 stop_ save_