data_51867 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51867 _Entry.Title ; human Insulin Fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-03 _Entry.Accession_date 2023-03-03 _Entry.Last_release_date 2023-03-03 _Entry.Original_release_date 2023-03-03 _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 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 Saba Suladze . . . 0000-0001-6226-1570 51867 2 Riddhiman Sankar . . . 0000-0001-9055-7897 51867 3 Bernd Reif . . . 0000-0001-7368-7198 51867 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Bavarian NMR Center (BNMRZ)' . 51867 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51867 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 51867 '15N chemical shifts' 40 51867 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 . . 2024-05-20 . original BMRB . 51867 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51867 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Atomic Resolution Structure of Full-Length Human Insulin Fibrils ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Saba Suladze . . . . 51867 1 2 Riddhiman Sankar . . . . 51867 1 3 Bernd Reif . . . . 51867 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Human insulin, fibrils, solid-state nmr, amyloid' 51867 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51867 _Assembly.ID 1 _Assembly.Name 'Human Insulin Fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 5817.6 _Assembly.Enzyme_commission_number . _Assembly.Details 'Full length human insulin' _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 'Human insulin, Chain A' 1 $entity_1 . . yes Fibrillar no no . . . 51867 1 2 'Human insulin, Chain B' 2 $entity_2 . . yes Fibrillar no no . . . 51867 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 2 CYS 7 7 SG . . . . . . . . . . . . 51867 1 2 disulfide single . 1 . 1 CYS 20 20 SG . 2 . 2 CYS 19 19 SG . . . . . . . . . . . . 51867 1 3 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 51867 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51867 _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 ; GIVEQCCTSICSLYQLENYC N ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Chain A' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2383.700 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 51867 1 2 . ILE . 51867 1 3 . VAL . 51867 1 4 . GLU . 51867 1 5 . GLN . 51867 1 6 . CYS . 51867 1 7 . CYS . 51867 1 8 . THR . 51867 1 9 . SER . 51867 1 10 . ILE . 51867 1 11 . CYS . 51867 1 12 . SER . 51867 1 13 . LEU . 51867 1 14 . TYR . 51867 1 15 . GLN . 51867 1 16 . LEU . 51867 1 17 . GLU . 51867 1 18 . ASN . 51867 1 19 . TYR . 51867 1 20 . CYS . 51867 1 21 . ASN . 51867 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51867 1 . ILE 2 2 51867 1 . VAL 3 3 51867 1 . GLU 4 4 51867 1 . GLN 5 5 51867 1 . CYS 6 6 51867 1 . CYS 7 7 51867 1 . THR 8 8 51867 1 . SER 9 9 51867 1 . ILE 10 10 51867 1 . CYS 11 11 51867 1 . SER 12 12 51867 1 . LEU 13 13 51867 1 . TYR 14 14 51867 1 . GLN 15 15 51867 1 . LEU 16 16 51867 1 . GLU 17 17 51867 1 . ASN 18 18 51867 1 . TYR 19 19 51867 1 . CYS 20 20 51867 1 . ASN 21 21 51867 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51867 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKT ; _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 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment 'Chain B' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3433.981 _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 . PHE . 51867 2 2 . VAL . 51867 2 3 . ASN . 51867 2 4 . GLN . 51867 2 5 . HIS . 51867 2 6 . LEU . 51867 2 7 . CYS . 51867 2 8 . GLY . 51867 2 9 . SER . 51867 2 10 . HIS . 51867 2 11 . LEU . 51867 2 12 . VAL . 51867 2 13 . GLU . 51867 2 14 . ALA . 51867 2 15 . LEU . 51867 2 16 . TYR . 51867 2 17 . LEU . 51867 2 18 . VAL . 51867 2 19 . CYS . 51867 2 20 . GLY . 51867 2 21 . GLU . 51867 2 22 . ARG . 51867 2 23 . GLY . 51867 2 24 . PHE . 51867 2 25 . PHE . 51867 2 26 . TYR . 51867 2 27 . THR . 51867 2 28 . PRO . 51867 2 29 . LYS . 51867 2 30 . THR . 51867 2 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 . PHE 1 1 51867 2 . VAL 2 2 51867 2 . ASN 3 3 51867 2 . GLN 4 4 51867 2 . HIS 5 5 51867 2 . LEU 6 6 51867 2 . CYS 7 7 51867 2 . GLY 8 8 51867 2 . SER 9 9 51867 2 . HIS 10 10 51867 2 . LEU 11 11 51867 2 . VAL 12 12 51867 2 . GLU 13 13 51867 2 . ALA 14 14 51867 2 . LEU 15 15 51867 2 . TYR 16 16 51867 2 . LEU 17 17 51867 2 . VAL 18 18 51867 2 . CYS 19 19 51867 2 . GLY 20 20 51867 2 . GLU 21 21 51867 2 . ARG 22 22 51867 2 . GLY 23 23 51867 2 . PHE 24 24 51867 2 . PHE 25 25 51867 2 . TYR 26 26 51867 2 . THR 27 27 51867 2 . PRO 28 28 51867 2 . LYS 29 29 51867 2 . THR 30 30 51867 2 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 51867 _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 . . . . . . . . . . . . . 51867 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51867 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 51867 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pbr322 . . . 51867 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pbr322 . . . 51867 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51867 _Sample.ID 1 _Sample.Name 'Human Insulin Fibrils' _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100 % H2O' _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 'Human insulin, Chain A' '[U-100% 15N]' . . 1 $entity_1 . . 92.5 85 100 mM . . . . 51867 1 2 'Human insulin, Chain B' '[U-100% 15N]' . . 2 $entity_2 . . 92.5 85 100 mM . . . . 51867 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 51867 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Magic angle spinning at 16 kHz' _Sample_condition_list.Details 'Fibrils packed inside 1.9 mm rotor' 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' 0.01 . M 51867 1 pH 1.9 . pH 51867 1 pressure 1 . atm 51867 1 temperature 278 . K 51867 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51867 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51867 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 51867 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 51867 _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 DARR' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51867 1 2 '3D NCACX' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51867 1 3 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51867 1 4 '3D CONCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51867 1 5 '3D NCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51867 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 51867 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '13C and 15 N Chemical Shift Assignments for fibrillar Human Insulin' _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 carbons' . . . . ppm 0 internal direct 1 . . . . . 51867 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 51867 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 51867 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chain A' _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 DARR' . . . 51867 1 2 '3D NCACX' . . . 51867 1 3 '3D NCOCX' . . . 51867 1 4 '3D CONCA' . . . 51867 1 5 '3D NCACB' . . . 51867 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 . . 51867 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 169.264 . . . . . . . . 1 G C . 51867 1 2 . 1 . 1 1 1 GLY CA C 13 43.595 . . . . . . . . 1 G CA . 51867 1 3 . 1 . 1 1 1 GLY N N 15 106.821 . . . . . . . . 1 G N . 51867 1 4 . 1 . 1 2 2 ILE C C 13 174.508 . . . . . . . . 2 I C . 51867 1 5 . 1 . 1 2 2 ILE CA C 13 60.024 . . . . . . . . 2 I CA . 51867 1 6 . 1 . 1 2 2 ILE CB C 13 41.480 . . . . . . . . 2 I CB . 51867 1 7 . 1 . 1 2 2 ILE CG1 C 13 28.264 . . . . . . . . 2 I CG1 . 51867 1 8 . 1 . 1 2 2 ILE CG2 C 13 16.958 . . . . . . . . 2 I CG2 . 51867 1 9 . 1 . 1 2 2 ILE CD1 C 13 14.338 . . . . . . . . 2 I CD1 . 51867 1 10 . 1 . 1 2 2 ILE N N 15 118.949 . . . . . . . . 2 I N . 51867 1 11 . 1 . 1 3 3 VAL C C 13 174.025 . . . . . . . . 3 V C . 51867 1 12 . 1 . 1 3 3 VAL CA C 13 60.997 . . . . . . . . 3 V CA . 51867 1 13 . 1 . 1 3 3 VAL CB C 13 34.967 . . . . . . . . 3 V CB . 51867 1 14 . 1 . 1 3 3 VAL CG1 C 13 20.383 . . . . . . . . 3 V CG1 . 51867 1 15 . 1 . 1 3 3 VAL N N 15 127.751 . . . . . . . . 3 V N . 51867 1 16 . 1 . 1 4 4 GLU C C 13 174.140 . . . . . . . . 4 E C . 51867 1 17 . 1 . 1 4 4 GLU CA C 13 53.838 . . . . . . . . 4 E CA . 51867 1 18 . 1 . 1 4 4 GLU CB C 13 29.470 . . . . . . . . 4 E CB . 51867 1 19 . 1 . 1 4 4 GLU CG C 13 34.957 . . . . . . . . 4 E CG . 51867 1 20 . 1 . 1 4 4 GLU N N 15 124.717 . . . . . . . . 4 E N . 51867 1 21 . 1 . 1 5 5 GLN C C 13 174.309 . . . . . . . . 5 Q C . 51867 1 22 . 1 . 1 5 5 GLN CA C 13 53.887 . . . . . . . . 5 Q CA . 51867 1 23 . 1 . 1 5 5 GLN CB C 13 27.335 . . . . . . . . 5 Q CB . 51867 1 24 . 1 . 1 5 5 GLN CG C 13 33.864 . . . . . . . . 5 Q CG . 51867 1 25 . 1 . 1 5 5 GLN CD C 13 178.524 . . . . . . . . 5 Q CD . 51867 1 26 . 1 . 1 5 5 GLN N N 15 124.741 . . . . . . . . 5 Q N . 51867 1 27 . 1 . 1 6 6 CYS C C 13 170.763 . . . . . . . . 6 C C . 51867 1 28 . 1 . 1 6 6 CYS CA C 13 56.679 . . . . . . . . 6 C CA . 51867 1 29 . 1 . 1 6 6 CYS CB C 13 50.506 . . . . . . . . 6 C CB . 51867 1 30 . 1 . 1 6 6 CYS N N 15 119.055 . . . . . . . . 6 C N . 51867 1 31 . 1 . 1 7 7 CYS C C 13 174.433 . . . . . . . . 7 C C . 51867 1 32 . 1 . 1 7 7 CYS CA C 13 53.849 . . . . . . . . 7 C CA . 51867 1 33 . 1 . 1 7 7 CYS CB C 13 44.311 . . . . . . . . 7 C CB . 51867 1 34 . 1 . 1 7 7 CYS N N 15 122.581 . . . . . . . . 7 C N . 51867 1 35 . 1 . 1 8 8 THR C C 13 171.940 . . . . . . . . 8 T C . 51867 1 36 . 1 . 1 8 8 THR CA C 13 61.793 . . . . . . . . 8 T CA . 51867 1 37 . 1 . 1 8 8 THR CB C 13 66.894 . . . . . . . . 8 T CB . 51867 1 38 . 1 . 1 8 8 THR CG2 C 13 23.700 . . . . . . . . 8 T CG2 . 51867 1 39 . 1 . 1 8 8 THR N N 15 128.223 . . . . . . . . 8 T N . 51867 1 40 . 1 . 1 9 9 SER C C 13 171.236 . . . . . . . . 9 S C . 51867 1 41 . 1 . 1 9 9 SER CA C 13 57.288 . . . . . . . . 9 S CA . 51867 1 42 . 1 . 1 9 9 SER CB C 13 72.009 . . . . . . . . 9 S CB . 51867 1 43 . 1 . 1 9 9 SER N N 15 110.335 . . . . . . . . 9 S N . 51867 1 44 . 1 . 1 10 10 ILE C C 13 175.486 . . . . . . . . 10 I C . 51867 1 45 . 1 . 1 10 10 ILE CA C 13 60.995 . . . . . . . . 10 I CA . 51867 1 46 . 1 . 1 10 10 ILE CB C 13 39.700 . . . . . . . . 10 I CB . 51867 1 47 . 1 . 1 10 10 ILE CG1 C 13 27.599 . . . . . . . . 10 I CG1 . 51867 1 48 . 1 . 1 10 10 ILE CG2 C 13 17.067 . . . . . . . . 10 I CG2 . 51867 1 49 . 1 . 1 10 10 ILE CD1 C 13 12.116 . . . . . . . . 10 I CD1 . 51867 1 50 . 1 . 1 10 10 ILE N N 15 119.859 . . . . . . . . 10 I N . 51867 1 51 . 1 . 1 11 11 CYS C C 13 170.712 . . . . . . . . 11 C C . 51867 1 52 . 1 . 1 11 11 CYS CA C 13 53.861 . . . . . . . . 11 C CA . 51867 1 53 . 1 . 1 11 11 CYS CB C 13 47.676 . . . . . . . . 11 C CB . 51867 1 54 . 1 . 1 11 11 CYS N N 15 126.647 . . . . . . . . 11 C N . 51867 1 55 . 1 . 1 12 12 SER C C 13 175.112 . . . . . . . . 12 S C . 51867 1 56 . 1 . 1 12 12 SER CA C 13 54.045 . . . . . . . . 12 S CA . 51867 1 57 . 1 . 1 12 12 SER CB C 13 65.686 . . . . . . . . 12 S CB . 51867 1 58 . 1 . 1 12 12 SER N N 15 113.280 . . . . . . . . 12 S N . 51867 1 59 . 1 . 1 13 13 LEU C C 13 176.669 . . . . . . . . 13 L C . 51867 1 60 . 1 . 1 13 13 LEU CA C 13 56.832 . . . . . . . . 13 L CA . 51867 1 61 . 1 . 1 13 13 LEU CB C 13 40.787 . . . . . . . . 13 L CB . 51867 1 62 . 1 . 1 13 13 LEU CG C 13 27.112 . . . . . . . . 13 L CG . 51867 1 63 . 1 . 1 13 13 LEU CD1 C 13 24.972 . . . . . . . . 13 L CD1 . 51867 1 64 . 1 . 1 13 13 LEU CD2 C 13 22.115 . . . . . . . . 13 L CD2 . 51867 1 65 . 1 . 1 13 13 LEU N N 15 116.116 . . . . . . . . 13 L N . 51867 1 66 . 1 . 1 14 14 TYR C C 13 176.960 . . . . . . . . 14 Y C . 51867 1 67 . 1 . 1 14 14 TYR CA C 13 56.401 . . . . . . . . 14 Y CA . 51867 1 68 . 1 . 1 14 14 TYR CB C 13 40.429 . . . . . . . . 14 Y CB . 51867 1 69 . 1 . 1 14 14 TYR CD1 C 13 133.868 . . . . . . . . 14 Y CD1 . 51867 1 70 . 1 . 1 14 14 TYR N N 15 116.322 . . . . . . . . 14 Y N . 51867 1 71 . 1 . 1 15 15 GLN C C 13 175.180 . . . . . . . . 15 Q C . 51867 1 72 . 1 . 1 15 15 GLN CA C 13 53.931 . . . . . . . . 15 Q CA . 51867 1 73 . 1 . 1 15 15 GLN CB C 13 29.455 . . . . . . . . 15 Q CB . 51867 1 74 . 1 . 1 15 15 GLN CG C 13 32.857 . . . . . . . . 15 Q CG . 51867 1 75 . 1 . 1 15 15 GLN CD C 13 175.254 . . . . . . . . 15 Q CD . 51867 1 76 . 1 . 1 15 15 GLN N N 15 115.624 . . . . . . . . 15 Q N . 51867 1 77 . 1 . 1 16 16 LEU C C 13 175.128 . . . . . . . . 16 L C . 51867 1 78 . 1 . 1 16 16 LEU CA C 13 54.176 . . . . . . . . 16 L CA . 51867 1 79 . 1 . 1 16 16 LEU CB C 13 38.646 . . . . . . . . 16 L CB . 51867 1 80 . 1 . 1 16 16 LEU CG C 13 26.624 . . . . . . . . 16 L CG . 51867 1 81 . 1 . 1 16 16 LEU CD1 C 13 25.438 . . . . . . . . 16 L CD1 . 51867 1 82 . 1 . 1 16 16 LEU N N 15 115.623 . . . . . . . . 16 L N . 51867 1 83 . 1 . 1 17 17 GLU C C 13 176.678 . . . . . . . . 17 E C . 51867 1 84 . 1 . 1 17 17 GLU CA C 13 53.962 . . . . . . . . 17 E CA . 51867 1 85 . 1 . 1 17 17 GLU CB C 13 29.485 . . . . . . . . 17 E CB . 51867 1 86 . 1 . 1 17 17 GLU N N 15 115.056 . . . . . . . . 17 E N . 51867 1 87 . 1 . 1 18 18 ASN C C 13 172.918 . . . . . . . . 18 N C . 51867 1 88 . 1 . 1 18 18 ASN CA C 13 51.445 . . . . . . . . 18 N CA . 51867 1 89 . 1 . 1 18 18 ASN CB C 13 41.635 . . . . . . . . 18 N CB . 51867 1 90 . 1 . 1 18 18 ASN N N 15 122.502 . . . . . . . . 18 N N . 51867 1 91 . 1 . 1 19 19 TYR C C 13 173.078 . . . . . . . . 19 Y C . 51867 1 92 . 1 . 1 19 19 TYR CA C 13 56.001 . . . . . . . . 19 Y CA . 51867 1 93 . 1 . 1 19 19 TYR CB C 13 41.609 . . . . . . . . 19 Y CB . 51867 1 94 . 1 . 1 19 19 TYR CD1 C 13 131.448 . . . . . . . . 19 Y CD1 . 51867 1 95 . 1 . 1 19 19 TYR CE1 C 13 116.956 . . . . . . . . 19 Y CE1 . 51867 1 96 . 1 . 1 19 19 TYR N N 15 126.219 . . . . . . . . 19 Y N . 51867 1 97 . 1 . 1 20 20 CYS C C 13 175.908 . . . . . . . . 20 C C . 51867 1 98 . 1 . 1 20 20 CYS CA C 13 53.220 . . . . . . . . 20 C CA . 51867 1 99 . 1 . 1 20 20 CYS CB C 13 44.674 . . . . . . . . 20 C CB . 51867 1 100 . 1 . 1 20 20 CYS N N 15 118.016 . . . . . . . . 20 C N . 51867 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51867 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Chain B' _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 DARR' . . . 51867 2 2 '3D NCACX' . . . 51867 2 3 '3D NCOCX' . . . 51867 2 4 '3D CONCA' . . . 51867 2 5 '3D NCACB' . . . 51867 2 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 . . 51867 2 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 . 2 . 2 1 1 PHE C C 13 170.554 . . . . . . . . 1 F C . 51867 2 2 . 2 . 2 1 1 PHE CA C 13 55.237 . . . . . . . . 1 F CA . 51867 2 3 . 2 . 2 1 1 PHE CB C 13 37.055 . . . . . . . . 1 F CB . 51867 2 4 . 2 . 2 1 1 PHE CD1 C 13 132.290 . . . . . . . . 1 F CD1 . 51867 2 5 . 2 . 2 1 1 PHE CE2 C 13 135.049 . . . . . . . . 1 F CE2 . 51867 2 6 . 2 . 2 1 1 PHE CZ C 13 134.304 . . . . . . . . 1 F CZ . 51867 2 7 . 2 . 2 2 2 VAL C C 13 173.081 . . . . . . . . 2 V C . 51867 2 8 . 2 . 2 2 2 VAL CA C 13 61.209 . . . . . . . . 2 V CA . 51867 2 9 . 2 . 2 2 2 VAL CB C 13 35.459 . . . . . . . . 2 V CB . 51867 2 10 . 2 . 2 2 2 VAL CG1 C 13 20.860 . . . . . . . . 2 V CG1 . 51867 2 11 . 2 . 2 2 2 VAL CG2 C 13 19.026 . . . . . . . . 2 V CG2 . 51867 2 12 . 2 . 2 2 2 VAL N N 15 119.537 . . . . . . . . 2 V N . 51867 2 13 . 2 . 2 3 3 ASN C C 13 174.948 . . . . . . . . 3 N C . 51867 2 14 . 2 . 2 3 3 ASN CA C 13 51.296 . . . . . . . . 3 N CA . 51867 2 15 . 2 . 2 3 3 ASN CB C 13 41.123 . . . . . . . . 3 N CB . 51867 2 16 . 2 . 2 3 3 ASN CG C 13 174.756 . . . . . . . . 3 N CG . 51867 2 17 . 2 . 2 3 3 ASN N N 15 125.694 . . . . . . . . 3 N N . 51867 2 18 . 2 . 2 4 4 GLN C C 13 175.198 . . . . . . . . 4 Q C . 51867 2 19 . 2 . 2 4 4 GLN CA C 13 53.392 . . . . . . . . 4 Q CA . 51867 2 20 . 2 . 2 4 4 GLN CB C 13 31.580 . . . . . . . . 4 Q CB . 51867 2 21 . 2 . 2 4 4 GLN CG C 13 33.061 . . . . . . . . 4 Q CG . 51867 2 22 . 2 . 2 4 4 GLN CD C 13 177.581 . . . . . . . . 4 Q CD . 51867 2 23 . 2 . 2 4 4 GLN N N 15 122.443 . . . . . . . . 4 Q N . 51867 2 24 . 2 . 2 5 5 HIS C C 13 174.022 . . . . . . . . 5 H C . 51867 2 25 . 2 . 2 5 5 HIS CA C 13 54.127 . . . . . . . . 5 H CA . 51867 2 26 . 2 . 2 5 5 HIS CB C 13 30.050 . . . . . . . . 5 H CB . 51867 2 27 . 2 . 2 5 5 HIS CG C 13 130.207 . . . . . . . . 5 H CG . 51867 2 28 . 2 . 2 5 5 HIS CD2 C 13 121.159 . . . . . . . . 5 H CD2 . 51867 2 29 . 2 . 2 5 5 HIS CE1 C 13 129.854 . . . . . . . . 5 H CE1 . 51867 2 30 . 2 . 2 5 5 HIS N N 15 112.405 . . . . . . . . 5 H N . 51867 2 31 . 2 . 2 6 6 LEU C C 13 178.769 . . . . . . . . 6 L C . 51867 2 32 . 2 . 2 6 6 LEU CA C 13 54.651 . . . . . . . . 6 L CA . 51867 2 33 . 2 . 2 6 6 LEU CB C 13 39.472 . . . . . . . . 6 L CB . 51867 2 34 . 2 . 2 6 6 LEU CG C 13 24.173 . . . . . . . . 6 L CG . 51867 2 35 . 2 . 2 6 6 LEU CD1 C 13 27.058 . . . . . . . . 6 L CD1 . 51867 2 36 . 2 . 2 6 6 LEU CD2 C 13 25.894 . . . . . . . . 6 L CD2 . 51867 2 37 . 2 . 2 6 6 LEU N N 15 120.540 . . . . . . . . 6 L N . 51867 2 38 . 2 . 2 7 7 CYS C C 13 174.476 . . . . . . . . 7 C C . 51867 2 39 . 2 . 2 7 7 CYS CA C 13 59.721 . . . . . . . . 7 C CA . 51867 2 40 . 2 . 2 7 7 CYS CB C 13 42.905 . . . . . . . . 7 C CB . 51867 2 41 . 2 . 2 7 7 CYS N N 15 117.225 . . . . . . . . 7 C N . 51867 2 42 . 2 . 2 8 8 GLY C C 13 171.902 . . . . . . . . 8 G C . 51867 2 43 . 2 . 2 8 8 GLY CA C 13 46.180 . . . . . . . . 8 G CA . 51867 2 44 . 2 . 2 8 8 GLY N N 15 103.946 . . . . . . . . 8 G N . 51867 2 45 . 2 . 2 9 9 SER C C 13 173.386 . . . . . . . . 9 S C . 51867 2 46 . 2 . 2 9 9 SER CA C 13 56.277 . . . . . . . . 9 S CA . 51867 2 47 . 2 . 2 9 9 SER CB C 13 63.904 . . . . . . . . 9 S CB . 51867 2 48 . 2 . 2 9 9 SER N N 15 107.928 . . . . . . . . 9 S N . 51867 2 49 . 2 . 2 10 10 HIS C C 13 175.939 . . . . . . . . 10 H C . 51867 2 50 . 2 . 2 10 10 HIS CA C 13 56.157 . . . . . . . . 10 H CA . 51867 2 51 . 2 . 2 10 10 HIS CB C 13 24.120 . . . . . . . . 10 H CB . 51867 2 52 . 2 . 2 10 10 HIS CG C 13 131.999 . . . . . . . . 10 H CG . 51867 2 53 . 2 . 2 10 10 HIS CD2 C 13 129.867 . . . . . . . . 10 H CD2 . 51867 2 54 . 2 . 2 10 10 HIS CE1 C 13 120.138 . . . . . . . . 10 H CE1 . 51867 2 55 . 2 . 2 10 10 HIS N N 15 113.879 . . . . . . . . 10 H N . 51867 2 56 . 2 . 2 11 11 LEU C C 13 176.738 . . . . . . . . 11 L C . 51867 2 57 . 2 . 2 11 11 LEU CA C 13 60.196 . . . . . . . . 11 L CA . 51867 2 58 . 2 . 2 11 11 LEU CB C 13 43.230 . . . . . . . . 11 L CB . 51867 2 59 . 2 . 2 11 11 LEU CG C 13 29.144 . . . . . . . . 11 L CG . 51867 2 60 . 2 . 2 11 11 LEU CD1 C 13 25.672 . . . . . . . . 11 L CD1 . 51867 2 61 . 2 . 2 11 11 LEU CD2 C 13 26.689 . . . . . . . . 11 L CD2 . 51867 2 62 . 2 . 2 11 11 LEU N N 15 123.139 . . . . . . . . 11 L N . 51867 2 63 . 2 . 2 12 12 VAL C C 13 176.108 . . . . . . . . 12 V C . 51867 2 64 . 2 . 2 12 12 VAL CA C 13 59.271 . . . . . . . . 12 V CA . 51867 2 65 . 2 . 2 12 12 VAL CB C 13 36.024 . . . . . . . . 12 V CB . 51867 2 66 . 2 . 2 12 12 VAL CG1 C 13 22.800 . . . . . . . . 12 V CG1 . 51867 2 67 . 2 . 2 12 12 VAL CG2 C 13 20.675 . . . . . . . . 12 V CG2 . 51867 2 68 . 2 . 2 12 12 VAL N N 15 114.091 . . . . . . . . 12 V N . 51867 2 69 . 2 . 2 13 13 GLU C C 13 174.772 . . . . . . . . 13 E C . 51867 2 70 . 2 . 2 13 13 GLU CA C 13 58.958 . . . . . . . . 13 E CA . 51867 2 71 . 2 . 2 13 13 GLU CB C 13 27.447 . . . . . . . . 13 E CB . 51867 2 72 . 2 . 2 13 13 GLU CG C 13 36.037 . . . . . . . . 13 E CG . 51867 2 73 . 2 . 2 13 13 GLU CD C 13 181.105 . . . . . . . . 13 E CD . 51867 2 74 . 2 . 2 13 13 GLU N N 15 126.588 . . . . . . . . 13 E N . 51867 2 75 . 2 . 2 14 14 ALA C C 13 172.209 . . . . . . . . 14 A C . 51867 2 76 . 2 . 2 14 14 ALA CA C 13 50.793 . . . . . . . . 14 A CA . 51867 2 77 . 2 . 2 14 14 ALA CB C 13 21.228 . . . . . . . . 14 A CB . 51867 2 78 . 2 . 2 14 14 ALA N N 15 122.561 . . . . . . . . 14 A N . 51867 2 79 . 2 . 2 15 15 LEU C C 13 172.631 . . . . . . . . 15 L C . 51867 2 80 . 2 . 2 15 15 LEU CA C 13 54.043 . . . . . . . . 15 L CA . 51867 2 81 . 2 . 2 15 15 LEU CB C 13 44.450 . . . . . . . . 15 L CB . 51867 2 82 . 2 . 2 15 15 LEU CG C 13 29.138 . . . . . . . . 15 L CG . 51867 2 83 . 2 . 2 15 15 LEU CD1 C 13 24.886 . . . . . . . . 15 L CD1 . 51867 2 84 . 2 . 2 15 15 LEU CD2 C 13 23.063 . . . . . . . . 15 L CD2 . 51867 2 85 . 2 . 2 15 15 LEU N N 15 127.716 . . . . . . . . 15 L N . 51867 2 86 . 2 . 2 16 16 TYR C C 13 173.430 . . . . . . . . 16 Y C . 51867 2 87 . 2 . 2 16 16 TYR CA C 13 55.982 . . . . . . . . 16 Y CA . 51867 2 88 . 2 . 2 16 16 TYR CB C 13 40.997 . . . . . . . . 16 Y CB . 51867 2 89 . 2 . 2 16 16 TYR CG C 13 132.884 . . . . . . . . 16 Y CG . 51867 2 90 . 2 . 2 16 16 TYR CD1 C 13 130.916 . . . . . . . . 16 Y CD1 . 51867 2 91 . 2 . 2 16 16 TYR CE1 C 13 117.462 . . . . . . . . 16 Y CE1 . 51867 2 92 . 2 . 2 16 16 TYR N N 15 123.352 . . . . . . . . 16 Y N . 51867 2 93 . 2 . 2 17 17 LEU C C 13 174.436 . . . . . . . . 17 L C . 51867 2 94 . 2 . 2 17 17 LEU CA C 13 55.213 . . . . . . . . 17 L CA . 51867 2 95 . 2 . 2 17 17 LEU CB C 13 42.241 . . . . . . . . 17 L CB . 51867 2 96 . 2 . 2 17 17 LEU CG C 13 30.282 . . . . . . . . 17 L CG . 51867 2 97 . 2 . 2 17 17 LEU CD1 C 13 23.821 . . . . . . . . 17 L CD1 . 51867 2 98 . 2 . 2 17 17 LEU CD2 C 13 26.719 . . . . . . . . 17 L CD2 . 51867 2 99 . 2 . 2 17 17 LEU N N 15 124.733 . . . . . . . . 17 L N . 51867 2 100 . 2 . 2 18 18 VAL C C 13 174.245 . . . . . . . . 18 V C . 51867 2 101 . 2 . 2 18 18 VAL CA C 13 61.821 . . . . . . . . 18 V CA . 51867 2 102 . 2 . 2 18 18 VAL CB C 13 34.226 . . . . . . . . 18 V CB . 51867 2 103 . 2 . 2 18 18 VAL CG1 C 13 20.852 . . . . . . . . 18 V CG1 . 51867 2 104 . 2 . 2 18 18 VAL N N 15 124.637 . . . . . . . . 18 V N . 51867 2 105 . 2 . 2 19 19 CYS C C 13 174.189 . . . . . . . . 19 C C . 51867 2 106 . 2 . 2 19 19 CYS CA C 13 52.059 . . . . . . . . 19 C CA . 51867 2 107 . 2 . 2 19 19 CYS CB C 13 42.709 . . . . . . . . 19 C CB . 51867 2 108 . 2 . 2 19 19 CYS N N 15 127.169 . . . . . . . . 19 C N . 51867 2 109 . 2 . 2 20 20 GLY C C 13 173.494 . . . . . . . . 20 G C . 51867 2 110 . 2 . 2 20 20 GLY CA C 13 45.383 . . . . . . . . 20 G CA . 51867 2 111 . 2 . 2 20 20 GLY N N 15 112.221 . . . . . . . . 20 G N . 51867 2 112 . 2 . 2 21 21 GLU C C 13 177.847 . . . . . . . . 21 E C . 51867 2 113 . 2 . 2 21 21 GLU CA C 13 54.251 . . . . . . . . 21 E CA . 51867 2 114 . 2 . 2 21 21 GLU CB C 13 27.014 . . . . . . . . 21 E CB . 51867 2 115 . 2 . 2 21 21 GLU CD C 13 179.297 . . . . . . . . 21 E CD . 51867 2 116 . 2 . 2 21 21 GLU N N 15 120.516 . . . . . . . . 21 E N . 51867 2 117 . 2 . 2 22 22 ARG CA C 13 57.982 . . . . . . . . 22 R CA . 51867 2 118 . 2 . 2 22 22 ARG CB C 13 29.439 . . . . . . . . 22 R CB . 51867 2 119 . 2 . 2 22 22 ARG CG C 13 28.172 . . . . . . . . 22 R CG . 51867 2 120 . 2 . 2 22 22 ARG CD C 13 43.364 . . . . . . . . 22 R CD . 51867 2 121 . 2 . 2 22 22 ARG CZ C 13 159.146 . . . . . . . . 22 R CZ . 51867 2 stop_ save_