data_50019 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50019 _Entry.Title ; CproIAPP in DPC at pH 4.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-17 _Entry.Accession_date 2019-09-17 _Entry.Last_release_date 2019-09-18 _Entry.Original_release_date 2019-09-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Carboxy-terminal pro-peptide segment of pro-Islet Amyloid Polypeptide in DPC Micelles at pH 4.5' _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 Charles DeLisle . F. . 0000-0002-2827-8149 50019 2 Malooley Alexander . L. . 0000-0002-4434-4070 50019 3 Indrani Banerjee . . . 0000-0002-8047-5932 50019 4 Justin Lorieau . L. . 0000-0001-6257-5561 50019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 130 50019 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 . . 2020-10-23 2019-09-17 update BMRB 'update entry citation' 50019 1 . . 2020-03-03 2019-09-17 original author 'original release' 50019 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50019 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32077246 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Pro-Islet Amyloid Polypeptide in Micelles Contains a Helical Prohormone Segment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4440 _Citation.Page_last 4457 _Citation.Year 2020 _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 Charles DeLisle . F. . . 50019 1 2 Alexander Malooley . L. . . 50019 1 3 Indrani Banerjee . . . . 50019 1 4 Justin Lorieau . L. . . 50019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50019 _Assembly.ID 1 _Assembly.Name CproIAPP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 1870 _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 CproIAPP 1 $entity_1 . . yes native no no . . . 50019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CproIAPP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NAVEVLKREPLNYLPL ; _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 16 _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 . ASN . 50019 1 2 . ALA . 50019 1 3 . VAL . 50019 1 4 . GLU . 50019 1 5 . VAL . 50019 1 6 . LEU . 50019 1 7 . LYS . 50019 1 8 . ARG . 50019 1 9 . GLU . 50019 1 10 . PRO . 50019 1 11 . LEU . 50019 1 12 . ASN . 50019 1 13 . TYR . 50019 1 14 . LEU . 50019 1 15 . PRO . 50019 1 16 . LEU . 50019 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 . ASN 1 1 50019 1 . ALA 2 2 50019 1 . VAL 3 3 50019 1 . GLU 4 4 50019 1 . VAL 5 5 50019 1 . LEU 6 6 50019 1 . LYS 7 7 50019 1 . ARG 8 8 50019 1 . GLU 9 9 50019 1 . PRO 10 10 50019 1 . LEU 11 11 50019 1 . ASN 12 12 50019 1 . TYR 13 13 50019 1 . LEU 14 14 50019 1 . PRO 15 15 50019 1 . LEU 16 16 50019 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 50019 _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 . . . . . . . . . . . . . 50019 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 50019 _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' . . . . . . . . . . . . . . . . 50019 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50019 _Sample.ID 1 _Sample.Name . _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 Cpro 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM 0.2 . . . 50019 1 2 DPC '[U-100% 2H]' . . . . . . 200 . . mM 20 . . . 50019 1 3 'sodium acetate' 'natural abundance' . . . . . . 30 . . mM 3 . . . 50019 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 5 . . . 50019 1 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . '% w/w' 0.01 . . . 50019 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 50019 _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 'ionic strength' 50 . mM 50019 1 pH 4.5 . pH 50019 1 pressure 1 . atm 50019 1 temperature 305 . K 50019 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50019 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50019 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID TOPSPIN collection 50019 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50019 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50019 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID NMRPipe processing 50019 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50019 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 50019 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID Sparky 'chemical shift assignment' 50019 3 Sparky 'peak picking' 50019 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50019 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 50019 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID CYANA 'chemical shift assignment' 50019 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 50019 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50019 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50019 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 50019 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50019 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 50019 _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 $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' . . . 50019 1 2 '2D 1H-1H NOESY' . . . 50019 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 ASN H H 1 7.374 0.020 . 1 . . . . . 1 ASN H . 50019 1 2 . 1 . 1 1 1 ASN HA H 1 4.691 0.020 . 1 . . . . . 1 ASN HA . 50019 1 3 . 1 . 1 1 1 ASN HB2 H 1 3.196 0.020 . . . . . . . 1 ASN HB2 . 50019 1 4 . 1 . 1 1 1 ASN HB3 H 1 3.196 0.020 . . . . . . . 1 ASN HB3 . 50019 1 5 . 1 . 1 2 2 ALA H H 1 9.294 0.020 . 1 . . . . . 2 ALA H . 50019 1 6 . 1 . 1 2 2 ALA HA H 1 4.158 0.020 . 1 . . . . . 2 ALA HA . 50019 1 7 . 1 . 1 2 2 ALA HB1 H 1 1.455 0.020 . 1 . . . . . 2 ALA MB . 50019 1 8 . 1 . 1 2 2 ALA HB2 H 1 1.455 0.020 . 1 . . . . . 2 ALA MB . 50019 1 9 . 1 . 1 2 2 ALA HB3 H 1 1.455 0.020 . 1 . . . . . 2 ALA MB . 50019 1 10 . 1 . 1 3 3 VAL H H 1 8.088 0.020 . 1 . . . . . 3 VAL H . 50019 1 11 . 1 . 1 3 3 VAL HA H 1 3.732 0.020 . 1 . . . . . 3 VAL HA . 50019 1 12 . 1 . 1 3 3 VAL HB H 1 2.136 0.020 . 1 . . . . . 3 VAL HB . 50019 1 13 . 1 . 1 3 3 VAL HG11 H 1 1.024 0.020 . . . . . . . 3 VAL MG1 . 50019 1 14 . 1 . 1 3 3 VAL HG12 H 1 1.024 0.020 . . . . . . . 3 VAL MG1 . 50019 1 15 . 1 . 1 3 3 VAL HG13 H 1 1.024 0.020 . . . . . . . 3 VAL MG1 . 50019 1 16 . 1 . 1 3 3 VAL HG21 H 1 0.956 0.020 . . . . . . . 3 VAL MG2 . 50019 1 17 . 1 . 1 3 3 VAL HG22 H 1 0.956 0.020 . . . . . . . 3 VAL MG2 . 50019 1 18 . 1 . 1 3 3 VAL HG23 H 1 0.956 0.020 . . . . . . . 3 VAL MG2 . 50019 1 19 . 1 . 1 4 4 GLU H H 1 7.869 0.020 . 1 . . . . . 4 GLU H . 50019 1 20 . 1 . 1 4 4 GLU HA H 1 4.061 0.020 . 1 . . . . . 4 GLU HA . 50019 1 21 . 1 . 1 4 4 GLU HB2 H 1 2.078 0.020 . . . . . . . 4 GLU HB2 . 50019 1 22 . 1 . 1 4 4 GLU HB3 H 1 2.078 0.020 . . . . . . . 4 GLU HB3 . 50019 1 23 . 1 . 1 4 4 GLU HG2 H 1 2.391 0.020 . . . . . . . 4 GLU HG2 . 50019 1 24 . 1 . 1 4 4 GLU HG3 H 1 2.346 0.020 . . . . . . . 4 GLU HG3 . 50019 1 25 . 1 . 1 5 5 VAL H H 1 7.714 0.020 . 1 . . . . . 5 VAL H . 50019 1 26 . 1 . 1 5 5 VAL HA H 1 3.791 0.020 . 1 . . . . . 5 VAL HA . 50019 1 27 . 1 . 1 5 5 VAL HB H 1 2.162 0.020 . 1 . . . . . 5 VAL HB . 50019 1 28 . 1 . 1 5 5 VAL HG11 H 1 0.943 0.020 . . . . . . . 5 VAL MG1 . 50019 1 29 . 1 . 1 5 5 VAL HG12 H 1 0.943 0.020 . . . . . . . 5 VAL MG1 . 50019 1 30 . 1 . 1 5 5 VAL HG13 H 1 0.943 0.020 . . . . . . . 5 VAL MG1 . 50019 1 31 . 1 . 1 5 5 VAL HG21 H 1 1.036 0.020 . . . . . . . 5 VAL MG2 . 50019 1 32 . 1 . 1 5 5 VAL HG22 H 1 1.036 0.020 . . . . . . . 5 VAL MG2 . 50019 1 33 . 1 . 1 5 5 VAL HG23 H 1 1.036 0.020 . . . . . . . 5 VAL MG2 . 50019 1 34 . 1 . 1 6 6 LEU H H 1 7.977 0.020 . 1 . . . . . 6 LEU H . 50019 1 35 . 1 . 1 6 6 LEU HA H 1 4.020 0.020 . 1 . . . . . 6 LEU HA . 50019 1 36 . 1 . 1 6 6 LEU HB2 H 1 1.783 0.020 . . . . . . . 6 LEU HB2 . 50019 1 37 . 1 . 1 6 6 LEU HB3 H 1 1.783 0.020 . . . . . . . 6 LEU HB3 . 50019 1 38 . 1 . 1 6 6 LEU HG H 1 1.588 0.020 . 1 . . . . . 6 LEU HG . 50019 1 39 . 1 . 1 6 6 LEU HD11 H 1 0.919 0.020 . . . . . . . 6 LEU MD1 . 50019 1 40 . 1 . 1 6 6 LEU HD12 H 1 0.919 0.020 . . . . . . . 6 LEU MD1 . 50019 1 41 . 1 . 1 6 6 LEU HD13 H 1 0.919 0.020 . . . . . . . 6 LEU MD1 . 50019 1 42 . 1 . 1 6 6 LEU HD21 H 1 0.875 0.020 . . . . . . . 6 LEU MD2 . 50019 1 43 . 1 . 1 6 6 LEU HD22 H 1 0.875 0.020 . . . . . . . 6 LEU MD2 . 50019 1 44 . 1 . 1 6 6 LEU HD23 H 1 0.875 0.020 . . . . . . . 6 LEU MD2 . 50019 1 45 . 1 . 1 7 7 LYS H H 1 7.899 0.020 . 1 . . . . . 7 LYS H . 50019 1 46 . 1 . 1 7 7 LYS HA H 1 4.117 0.020 . 1 . . . . . 7 LYS HA . 50019 1 47 . 1 . 1 7 7 LYS HB2 H 1 1.885 0.020 . . . . . . . 7 LYS HB2 . 50019 1 48 . 1 . 1 7 7 LYS HB3 H 1 1.833 0.020 . . . . . . . 7 LYS HB3 . 50019 1 49 . 1 . 1 7 7 LYS HG2 H 1 1.417 0.020 . . . . . . . 7 LYS HG2 . 50019 1 50 . 1 . 1 7 7 LYS HG3 H 1 1.417 0.020 . . . . . . . 7 LYS HG3 . 50019 1 51 . 1 . 1 7 7 LYS HD2 H 1 1.597 0.020 . . . . . . . 7 LYS HD2 . 50019 1 52 . 1 . 1 7 7 LYS HD3 H 1 1.597 0.020 . . . . . . . 7 LYS HD3 . 50019 1 53 . 1 . 1 7 7 LYS HE2 H 1 2.915 0.020 . . . . . . . 7 LYS HE2 . 50019 1 54 . 1 . 1 7 7 LYS HE3 H 1 2.915 0.020 . . . . . . . 7 LYS HE3 . 50019 1 55 . 1 . 1 7 7 LYS HZ1 H 1 7.687 0.020 . 1 . . . . . 7 LYS QZ . 50019 1 56 . 1 . 1 7 7 LYS HZ2 H 1 7.687 0.020 . 1 . . . . . 7 LYS QZ . 50019 1 57 . 1 . 1 7 7 LYS HZ3 H 1 7.687 0.020 . 1 . . . . . 7 LYS QZ . 50019 1 58 . 1 . 1 8 8 ARG H H 1 7.664 0.020 . 1 . . . . . 8 ARG H . 50019 1 59 . 1 . 1 8 8 ARG HA H 1 4.351 0.020 . 1 . . . . . 8 ARG HA . 50019 1 60 . 1 . 1 8 8 ARG HB2 H 1 1.925 0.020 . . . . . . . 8 ARG HB2 . 50019 1 61 . 1 . 1 8 8 ARG HB3 H 1 1.861 0.020 . . . . . . . 8 ARG HB3 . 50019 1 62 . 1 . 1 8 8 ARG HG2 H 1 1.744 0.020 . . . . . . . 8 ARG HG2 . 50019 1 63 . 1 . 1 8 8 ARG HG3 H 1 1.689 0.020 . . . . . . . 8 ARG HG3 . 50019 1 64 . 1 . 1 8 8 ARG HD2 H 1 3.193 0.020 . . . . . . . 8 ARG HD2 . 50019 1 65 . 1 . 1 8 8 ARG HD3 H 1 3.194 0.020 . . . . . . . 8 ARG HD3 . 50019 1 66 . 1 . 1 8 8 ARG HE H 1 7.374 0.020 . 1 . . . . . 8 ARG HE . 50019 1 67 . 1 . 1 9 9 GLU H H 1 8.008 0.020 . 1 . . . . . 9 GLU H . 50019 1 68 . 1 . 1 9 9 GLU HA H 1 4.623 0.020 . 1 . . . . . 9 GLU HA . 50019 1 69 . 1 . 1 9 9 GLU HB2 H 1 2.089 0.020 . . . . . . . 9 GLU HB2 . 50019 1 70 . 1 . 1 9 9 GLU HB3 H 1 2.089 0.020 . . . . . . . 9 GLU HB3 . 50019 1 71 . 1 . 1 9 9 GLU HG2 H 1 2.387 0.020 . . . . . . . 9 GLU HG2 . 50019 1 72 . 1 . 1 9 9 GLU HG3 H 1 2.387 0.020 . . . . . . . 9 GLU HG3 . 50019 1 73 . 1 . 1 10 10 PRO HA H 1 4.016 0.020 . . . . . . . 10 PRO HA . 50019 1 74 . 1 . 1 10 10 PRO HG2 H 1 2.011 0.020 . . . . . . . 10 PRO HG2 . 50019 1 75 . 1 . 1 10 10 PRO HG3 H 1 2.082 0.020 . . . . . . . 10 PRO HG3 . 50019 1 76 . 1 . 1 10 10 PRO HD2 H 1 3.779 0.020 . . . . . . . 10 PRO HD2 . 50019 1 77 . 1 . 1 10 10 PRO HD3 H 1 3.689 0.020 . . . . . . . 10 PRO HD3 . 50019 1 78 . 1 . 1 11 11 LEU H H 1 8.153 0.020 . 1 . . . . . 11 LEU H . 50019 1 79 . 1 . 1 11 11 LEU HA H 1 4.093 0.020 . 1 . . . . . 11 LEU HA . 50019 1 80 . 1 . 1 11 11 LEU HB2 H 1 1.737 0.020 . . . . . . . 11 LEU HB2 . 50019 1 81 . 1 . 1 11 11 LEU HB3 H 1 1.575 0.020 . . . . . . . 11 LEU HB3 . 50019 1 82 . 1 . 1 11 11 LEU HD11 H 1 0.953 0.020 . . . . . . . 11 LEU MD1 . 50019 1 83 . 1 . 1 11 11 LEU HD12 H 1 0.953 0.020 . . . . . . . 11 LEU MD1 . 50019 1 84 . 1 . 1 11 11 LEU HD13 H 1 0.953 0.020 . . . . . . . 11 LEU MD1 . 50019 1 85 . 1 . 1 11 11 LEU HD21 H 1 0.879 0.020 . . . . . . . 11 LEU MD2 . 50019 1 86 . 1 . 1 11 11 LEU HD22 H 1 0.879 0.020 . . . . . . . 11 LEU MD2 . 50019 1 87 . 1 . 1 11 11 LEU HD23 H 1 0.879 0.020 . . . . . . . 11 LEU MD2 . 50019 1 88 . 1 . 1 12 12 ASN H H 1 8.162 0.020 . 1 . . . . . 12 ASN H . 50019 1 89 . 1 . 1 12 12 ASN HA H 1 4.541 0.020 . 1 . . . . . 12 ASN HA . 50019 1 90 . 1 . 1 12 12 ASN HB2 H 1 2.718 0.020 . . . . . . . 12 ASN HB2 . 50019 1 91 . 1 . 1 12 12 ASN HB3 H 1 2.660 0.020 . . . . . . . 12 ASN HB3 . 50019 1 92 . 1 . 1 12 12 ASN HD21 H 1 7.468 0.020 . . . . . . . 12 ASN HD21 . 50019 1 93 . 1 . 1 12 12 ASN HD22 H 1 7.466 0.020 . . . . . . . 12 ASN HD22 . 50019 1 94 . 1 . 1 13 13 TYR H H 1 7.684 0.020 . 1 . . . . . 13 TYR H . 50019 1 95 . 1 . 1 13 13 TYR HA H 1 4.464 0.020 . 1 . . . . . 13 TYR HA . 50019 1 96 . 1 . 1 13 13 TYR HB2 H 1 3.091 0.020 . . . . . . . 13 TYR HB2 . 50019 1 97 . 1 . 1 13 13 TYR HB3 H 1 2.918 0.020 . . . . . . . 13 TYR HB3 . 50019 1 98 . 1 . 1 13 13 TYR HD1 H 1 7.096 0.020 . . . . . . . 13 TYR HD1 . 50019 1 99 . 1 . 1 13 13 TYR HD2 H 1 7.096 0.020 . . . . . . . 13 TYR HD2 . 50019 1 100 . 1 . 1 13 13 TYR HE1 H 1 6.820 0.020 . . . . . . . 13 TYR HE1 . 50019 1 101 . 1 . 1 13 13 TYR HE2 H 1 6.820 0.020 . . . . . . . 13 TYR HE2 . 50019 1 102 . 1 . 1 14 14 LEU H H 1 7.624 0.020 . 1 . . . . . 14 LEU H . 50019 1 103 . 1 . 1 14 14 LEU HA H 1 4.583 0.020 . 1 . . . . . 14 LEU HA . 50019 1 104 . 1 . 1 14 14 LEU HB2 H 1 1.746 0.020 . . . . . . . 14 LEU HB2 . 50019 1 105 . 1 . 1 14 14 LEU HB3 H 1 1.746 0.020 . . . . . . . 14 LEU HB3 . 50019 1 106 . 1 . 1 14 14 LEU HG H 1 1.418 0.020 . 1 . . . . . 14 LEU HG . 50019 1 107 . 1 . 1 14 14 LEU HD11 H 1 0.949 0.020 . . . . . . . 14 LEU MD1 . 50019 1 108 . 1 . 1 14 14 LEU HD12 H 1 0.949 0.020 . . . . . . . 14 LEU MD1 . 50019 1 109 . 1 . 1 14 14 LEU HD13 H 1 0.949 0.020 . . . . . . . 14 LEU MD1 . 50019 1 110 . 1 . 1 14 14 LEU HD21 H 1 0.918 0.020 . . . . . . . 14 LEU MD2 . 50019 1 111 . 1 . 1 14 14 LEU HD22 H 1 0.918 0.020 . . . . . . . 14 LEU MD2 . 50019 1 112 . 1 . 1 14 14 LEU HD23 H 1 0.918 0.020 . . . . . . . 14 LEU MD2 . 50019 1 113 . 1 . 1 15 15 PRO HA H 1 4.669 0.020 . . . . . . . 15 PRO HA . 50019 1 114 . 1 . 1 15 15 PRO HB2 H 1 2.208 0.020 . . . . . . . 15 PRO HB2 . 50019 1 115 . 1 . 1 15 15 PRO HB3 H 1 2.202 0.020 . . . . . . . 15 PRO HB3 . 50019 1 116 . 1 . 1 15 15 PRO HG2 H 1 1.966 0.020 . . . . . . . 15 PRO HG2 . 50019 1 117 . 1 . 1 15 15 PRO HG3 H 1 2.051 0.020 . . . . . . . 15 PRO HG3 . 50019 1 118 . 1 . 1 15 15 PRO HD2 H 1 3.807 0.020 . . . . . . . 15 PRO HD2 . 50019 1 119 . 1 . 1 15 15 PRO HD3 H 1 3.442 0.020 . . . . . . . 15 PRO HD3 . 50019 1 120 . 1 . 1 16 16 LEU H H 1 7.531 0.020 . 1 . . . . . 16 LEU H . 50019 1 121 . 1 . 1 16 16 LEU HA H 1 4.302 0.020 . 1 . . . . . 16 LEU HA . 50019 1 122 . 1 . 1 16 16 LEU HB2 H 1 1.591 0.020 . . . . . . . 16 LEU HB2 . 50019 1 123 . 1 . 1 16 16 LEU HB3 H 1 1.583 0.020 . . . . . . . 16 LEU HB3 . 50019 1 124 . 1 . 1 16 16 LEU HG H 1 1.590 0.020 . 1 . . . . . 16 LEU HG . 50019 1 125 . 1 . 1 16 16 LEU HD11 H 1 0.914 0.020 . . . . . . . 16 LEU MD1 . 50019 1 126 . 1 . 1 16 16 LEU HD12 H 1 0.914 0.020 . . . . . . . 16 LEU MD1 . 50019 1 127 . 1 . 1 16 16 LEU HD13 H 1 0.914 0.020 . . . . . . . 16 LEU MD1 . 50019 1 128 . 1 . 1 16 16 LEU HD21 H 1 0.876 0.020 . . . . . . . 16 LEU MD2 . 50019 1 129 . 1 . 1 16 16 LEU HD22 H 1 0.876 0.020 . . . . . . . 16 LEU MD2 . 50019 1 130 . 1 . 1 16 16 LEU HD23 H 1 0.876 0.020 . . . . . . . 16 LEU MD2 . 50019 1 stop_ save_