data_53405 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53405 _Entry.Title ; human Islet AmyloidPolyPeptide (hIAPP) in low salt buffer pH 5.6, 10oC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-25 _Entry.Accession_date 2025-10-25 _Entry.Last_release_date 2025-10-27 _Entry.Original_release_date 2025-10-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '1H assignments of human Islet AmyloidPolyPeptide (hIAPP) in low salt buffer pH 5.6, 10oC' _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 Douglas Laurents . V. . 0000-0002-4187-165X 53405 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53405 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 212 53405 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 . . 2026-06-06 . original BMRB . 53405 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53405 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42017387 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; QBP1 Peptide as a Potential Anti-Amyloidogenic Therapy for Type 2 Diabetes: An In Vitro Study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advance' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2198-3844 _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 e08344 _Citation.Page_last e08344 _Citation.Year 2026 _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 Maria Tjero-Ojeda . . . . 53405 1 2 Ada 'Bernaus Vives' . . . . 53405 1 3 Michal Wojciechowski . . . . 53405 1 4 'Dinh Quoc Huy' Pham . . . . 53405 1 5 Mateusz Chwastyk . . . . 53405 1 6 mario Vallejo . . . . 53405 1 7 Anna Novials . . . . 53405 1 8 Douglas Laurents . . . . 53405 1 9 'Mariano Sixto' 'Carrion Vazquez' . . . . 53405 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amylin, Human islet amyloid polypeptide' 53405 1 'amyloid diseases, self-assembly, aggregation, oligomers, fibrils' 53405 1 'anti-amyloidogenic inhibitor, QBP1 peptide, therapy' 53405 1 'pancreatic Beta-cell, INS-1E cell, Type 2 Diabetes (T2D)' 53405 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53405 _Assembly.ID 1 _Assembly.Name hIAPP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3903 _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 hIAPP 1 $entity_1 . . yes native no no . . . 53405 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 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . . . 53405 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53405 _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 ; TCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTY ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 2KB8 . 'Micelle-bound amylin' . . . . . . . . . . . . . . 53405 1 2 yes BMRB 51259 . 'Amylin in solution pH 6.5 10oC' . . . . . . . . . . . . . . 53405 1 3 yes BMRB 17394 . 'Amylin in SDS micelles at pH 7.2' . . . . . . . . . . . . . . 53405 1 4 yes BMRB 5302 . 'Amylin in Detergent micelles' . . . . . . . . . . . . . . 53405 1 5 yes BMRB 51183 . 'Amylin reduced and PEGylated' . . . . . . . . . . . . . . 53405 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Hormone 53405 1 stop_ 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 . THR . 53405 1 2 . CYS . 53405 1 3 . ASN . 53405 1 4 . THR . 53405 1 5 . ALA . 53405 1 6 . THR . 53405 1 7 . CYS . 53405 1 8 . ALA . 53405 1 9 . THR . 53405 1 10 . GLN . 53405 1 11 . ARG . 53405 1 12 . LEU . 53405 1 13 . ALA . 53405 1 14 . ASN . 53405 1 15 . PHE . 53405 1 16 . LEU . 53405 1 17 . VAL . 53405 1 18 . HIS . 53405 1 19 . SER . 53405 1 20 . SER . 53405 1 21 . ASN . 53405 1 22 . ASN . 53405 1 23 . PHE . 53405 1 24 . GLY . 53405 1 25 . ALA . 53405 1 26 . ILE . 53405 1 27 . LEU . 53405 1 28 . SER . 53405 1 29 . SER . 53405 1 30 . THR . 53405 1 31 . ASN . 53405 1 32 . VAL . 53405 1 33 . GLY . 53405 1 34 . SER . 53405 1 35 . ASN . 53405 1 36 . THR . 53405 1 37 . TYR . 53405 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 . THR 1 1 53405 1 . CYS 2 2 53405 1 . ASN 3 3 53405 1 . THR 4 4 53405 1 . ALA 5 5 53405 1 . THR 6 6 53405 1 . CYS 7 7 53405 1 . ALA 8 8 53405 1 . THR 9 9 53405 1 . GLN 10 10 53405 1 . ARG 11 11 53405 1 . LEU 12 12 53405 1 . ALA 13 13 53405 1 . ASN 14 14 53405 1 . PHE 15 15 53405 1 . LEU 16 16 53405 1 . VAL 17 17 53405 1 . HIS 18 18 53405 1 . SER 19 19 53405 1 . SER 20 20 53405 1 . ASN 21 21 53405 1 . ASN 22 22 53405 1 . PHE 23 23 53405 1 . GLY 24 24 53405 1 . ALA 25 25 53405 1 . ILE 26 26 53405 1 . LEU 27 27 53405 1 . SER 28 28 53405 1 . SER 29 29 53405 1 . THR 30 30 53405 1 . ASN 31 31 53405 1 . VAL 32 32 53405 1 . GLY 33 33 53405 1 . SER 34 34 53405 1 . ASN 35 35 53405 1 . THR 36 36 53405 1 . TYR 37 37 53405 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 53405 _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 . . . . . . . . . . . . . 53405 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 53405 _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' . . . . . . . . . . . . . . . . 53405 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53405 _Sample.ID 1 _Sample.Name 'hIAPP sample 1' _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 hIAPP 'natural abundance' . . 1 $entity_1 . . 100 . . uM 10 . . . 53405 1 2 DSS 'natural abundance' . . . . . . 100 . . uM 10 . . . 53405 1 3 KH2PO4 'natural abundance' . . . . . . 1000 . . uM 50 . . . 53405 1 4 'sodium acetate' 'natural abundance' . . . . . . 400 . . uM 40 . . . 53405 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 53405 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 1' _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' 0.01 . M 53405 1 pH 5.58 0.05 pH 53405 1 pressure 0.90 . atm 53405 1 temperature 283.2 0.1 K 53405 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53405 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53405 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53405 _Software.ID 2 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53405 2 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 53405 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz Spectrometer Madrid' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 53405 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53405 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53405 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53405 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 53405 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'hIAPP pH 5.6, 10C chemical shifts' _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 . . . . . 53405 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 53405 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hIAPP chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 2 '2D 1H-1H TOCSY' . . . 53405 1 3 '2D 1H-1H NOESY' . . . 53405 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 2 $software_2 . . 53405 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 3 3 ASN H H 1 8.47 0.01 . 1 . . . . . 3 ASN H . 53405 1 2 . 1 . 1 3 3 ASN HA H 1 4.76 0.01 . 1 . . . . . 3 ASN HA . 53405 1 3 . 1 . 1 3 3 ASN HB2 H 1 2.86 0.01 . 2 . . . . . 3 ASN HB2 . 53405 1 4 . 1 . 1 3 3 ASN HB3 H 1 2.74 0.01 . 2 . . . . . 3 ASN HB3 . 53405 1 5 . 1 . 1 3 3 ASN HD21 H 1 7.66 0.02 . 1 . . . . . 3 ASN HD21 . 53405 1 6 . 1 . 1 3 3 ASN HD22 H 1 6.95 0.02 . 1 . . . . . 3 ASN HD22 . 53405 1 7 . 1 . 1 4 4 THR HA H 1 4.54 0.01 . 1 . . . . . 4 THR HA . 53405 1 8 . 1 . 1 5 5 ALA H H 1 8.75 0.01 . 1 . . . . . 5 ALA H . 53405 1 9 . 1 . 1 5 5 ALA HA H 1 4.21 0.01 . 1 . . . . . 5 ALA HA . 53405 1 10 . 1 . 1 5 5 ALA HB1 H 1 1.49 0.01 . 1 . . . . . 5 ALA MB . 53405 1 11 . 1 . 1 5 5 ALA HB2 H 1 1.49 0.01 . 1 . . . . . 5 ALA MB . 53405 1 12 . 1 . 1 5 5 ALA HB3 H 1 1.49 0.01 . 1 . . . . . 5 ALA MB . 53405 1 13 . 1 . 1 6 6 THR H H 1 7.97 0.01 . 1 . . . . . 6 THR H . 53405 1 14 . 1 . 1 6 6 THR HA H 1 4.30 0.01 . 1 . . . . . 6 THR HA . 53405 1 15 . 1 . 1 6 6 THR HB H 1 4.22 0.01 . 1 . . . . . 6 THR HB . 53405 1 16 . 1 . 1 6 6 THR HG21 H 1 1.20 0.01 . 1 . . . . . 6 THR MG . 53405 1 17 . 1 . 1 6 6 THR HG22 H 1 1.20 0.01 . 1 . . . . . 6 THR MG . 53405 1 18 . 1 . 1 6 6 THR HG23 H 1 1.20 0.01 . 1 . . . . . 6 THR MG . 53405 1 19 . 1 . 1 7 7 CYS H H 1 8.16 0.01 . 1 . . . . . 7 CYS H . 53405 1 20 . 1 . 1 7 7 CYS HA H 1 4.57 0.01 . 1 . . . . . 7 CYS HA . 53405 1 21 . 1 . 1 7 7 CYS HB2 H 1 3.28 0.01 . 2 . . . . . 7 CYS HB2 . 53405 1 22 . 1 . 1 7 7 CYS HB3 H 1 3.09 0.01 . 2 . . . . . 7 CYS HB3 . 53405 1 23 . 1 . 1 8 8 ALA H H 1 8.23 0.01 . 1 . . . . . 8 ALA H . 53405 1 24 . 1 . 1 8 8 ALA HA H 1 4.30 0.01 . 1 . . . . . 8 ALA HA . 53405 1 25 . 1 . 1 8 8 ALA HB1 H 1 1.44 0.01 . 1 . . . . . 8 ALA MB . 53405 1 26 . 1 . 1 8 8 ALA HB2 H 1 1.44 0.01 . 1 . . . . . 8 ALA MB . 53405 1 27 . 1 . 1 8 8 ALA HB3 H 1 1.44 0.01 . 1 . . . . . 8 ALA MB . 53405 1 28 . 1 . 1 9 9 THR H H 1 8.17 0.01 . 1 . . . . . 9 THR H . 53405 1 29 . 1 . 1 9 9 THR HA H 1 4.23 0.02 . 4 . . . . . 9 THR HA . 53405 1 30 . 1 . 1 9 9 THR HB H 1 4.23 0.02 . 4 . . . . . 9 THR HB . 53405 1 31 . 1 . 1 9 9 THR HG21 H 1 1.23 0.01 . 1 . . . . . 9 THR MG . 53405 1 32 . 1 . 1 9 9 THR HG22 H 1 1.23 0.01 . 1 . . . . . 9 THR MG . 53405 1 33 . 1 . 1 9 9 THR HG23 H 1 1.23 0.01 . 1 . . . . . 9 THR MG . 53405 1 34 . 1 . 1 10 10 GLN H H 1 8.31 0.01 . 1 . . . . . 10 GLN H . 53405 1 35 . 1 . 1 10 10 GLN HA H 1 4.28 0.01 . 1 . . . . . 10 GLN HA . 53405 1 36 . 1 . 1 10 10 GLN HB2 H 1 2.09 0.01 . 2 . . . . . 10 GLN HB2 . 53405 1 37 . 1 . 1 10 10 GLN HB3 H 1 2.02 0.01 . 2 . . . . . 10 GLN HB3 . 53405 1 38 . 1 . 1 10 10 GLN HG2 H 1 2.38 0.01 . 2 . . . . . 10 GLN HG2 . 53405 1 39 . 1 . 1 10 10 GLN HG3 H 1 2.38 0.01 . 2 . . . . . 10 GLN HG3 . 53405 1 40 . 1 . 1 10 10 GLN HE21 H 1 7.64 0.02 . 5 . . . . . 10 GLN HE21 . 53405 1 41 . 1 . 1 10 10 GLN HE22 H 1 6.92 0.02 . 5 . . . . . 10 GLN HE22 . 53405 1 42 . 1 . 1 11 11 ARG H H 1 8.37 0.01 . 1 . . . . . 11 ARG H . 53405 1 43 . 1 . 1 11 11 ARG HA H 1 4.27 0.01 . 1 . . . . . 11 ARG HA . 53405 1 44 . 1 . 1 11 11 ARG HB2 H 1 1.82 0.01 . 2 . . . . . 11 ARG HB2 . 53405 1 45 . 1 . 1 11 11 ARG HB3 H 1 1.79 0.01 . 2 . . . . . 11 ARG HB3 . 53405 1 46 . 1 . 1 11 11 ARG HG2 H 1 1.65 0.01 . 2 . . . . . 11 ARG HG2 . 53405 1 47 . 1 . 1 11 11 ARG HG3 H 1 1.59 0.01 . 2 . . . . . 11 ARG HG3 . 53405 1 48 . 1 . 1 11 11 ARG HD2 H 1 3.17 0.01 . 2 . . . . . 11 ARG HD2 . 53405 1 49 . 1 . 1 11 11 ARG HD3 H 1 3.17 0.01 . 2 . . . . . 11 ARG HD3 . 53405 1 50 . 1 . 1 12 12 LEU H H 1 8.25 0.01 . 1 . . . . . 12 LEU H . 53405 1 51 . 1 . 1 12 12 LEU HA H 1 4.33 0.01 . 1 . . . . . 12 LEU HA . 53405 1 52 . 1 . 1 12 12 LEU HB2 H 1 1.67 0.01 . 2 . . . . . 12 LEU HB2 . 53405 1 53 . 1 . 1 12 12 LEU HB3 H 1 1.67 0.01 . 2 . . . . . 12 LEU HB3 . 53405 1 54 . 1 . 1 12 12 LEU HG H 1 1.60 0.01 . 1 . . . . . 12 LEU HG . 53405 1 55 . 1 . 1 12 12 LEU HD11 H 1 0.88 0.01 . 2 . . . . . 12 LEU MD1 . 53405 1 56 . 1 . 1 12 12 LEU HD12 H 1 0.88 0.01 . 2 . . . . . 12 LEU MD1 . 53405 1 57 . 1 . 1 12 12 LEU HD13 H 1 0.88 0.01 . 2 . . . . . 12 LEU MD1 . 53405 1 58 . 1 . 1 12 12 LEU HD21 H 1 0.88 0.01 . 2 . . . . . 12 LEU MD2 . 53405 1 59 . 1 . 1 12 12 LEU HD22 H 1 0.88 0.01 . 2 . . . . . 12 LEU MD2 . 53405 1 60 . 1 . 1 12 12 LEU HD23 H 1 0.88 0.01 . 2 . . . . . 12 LEU MD2 . 53405 1 61 . 1 . 1 13 13 ALA H H 1 8.28 0.01 . 1 . . . . . 13 ALA H . 53405 1 62 . 1 . 1 13 13 ALA HA H 1 4.44 0.01 . 1 . . . . . 13 ALA HA . 53405 1 63 . 1 . 1 13 13 ALA HB1 H 1 1.33 0.01 . 1 . . . . . 13 ALA MB . 53405 1 64 . 1 . 1 13 13 ALA HB2 H 1 1.33 0.01 . 1 . . . . . 13 ALA MB . 53405 1 65 . 1 . 1 13 13 ALA HB3 H 1 1.33 0.01 . 1 . . . . . 13 ALA MB . 53405 1 66 . 1 . 1 14 14 ASN H H 1 8.29 0.01 . 1 . . . . . 14 ASN H . 53405 1 67 . 1 . 1 14 14 ASN HA H 1 4.59 0.01 . 1 . . . . . 14 ASN HA . 53405 1 68 . 1 . 1 14 14 ASN HB2 H 1 2.72 0.02 . 2 . . . . . 14 ASN HB2 . 53405 1 69 . 1 . 1 14 14 ASN HB3 H 1 2.72 0.02 . 2 . . . . . 14 ASN HB3 . 53405 1 70 . 1 . 1 14 14 ASN HD21 H 1 7.50 0.02 . 1 . . . . . 14 ASN HD21 . 53405 1 71 . 1 . 1 14 14 ASN HD22 H 1 6.94 0.02 . 5 . . . . . 14 ASN HD22 . 53405 1 72 . 1 . 1 15 15 PHE H H 1 8.08 0.01 . 1 . . . . . 15 PHE H . 53405 1 73 . 1 . 1 15 15 PHE HA H 1 4.57 0.01 . 1 . . . . . 15 PHE HA . 53405 1 74 . 1 . 1 15 15 PHE HB2 H 1 3.16 0.01 . 1 . . . . . 15 PHE HB2 . 53405 1 75 . 1 . 1 15 15 PHE HB3 H 1 3.07 0.01 . 1 . . . . . 15 PHE HB3 . 53405 1 76 . 1 . 1 15 15 PHE HD1 H 1 7.24 0.01 . 3 . . . . . 15 PHE HD1 . 53405 1 77 . 1 . 1 15 15 PHE HD2 H 1 7.24 0.01 . 3 . . . . . 15 PHE HD2 . 53405 1 78 . 1 . 1 15 15 PHE HE1 H 1 7.34 0.01 . 5 . . . . . 15 PHE HE1 . 53405 1 79 . 1 . 1 15 15 PHE HE2 H 1 7.34 0.01 . 5 . . . . . 15 PHE HE2 . 53405 1 80 . 1 . 1 15 15 PHE HZ H 1 7.29 0.01 . 5 . . . . . 15 PHE HZ . 53405 1 81 . 1 . 1 16 16 LEU H H 1 8.11 0.01 . 1 . . . . . 16 LEU H . 53405 1 82 . 1 . 1 16 16 LEU HA H 1 4.30 0.01 . 1 . . . . . 16 LEU HA . 53405 1 83 . 1 . 1 16 16 LEU HB2 H 1 1.60 0.01 . 2 . . . . . 16 LEU HB2 . 53405 1 84 . 1 . 1 16 16 LEU HB3 H 1 1.60 0.01 . 2 . . . . . 16 LEU HB3 . 53405 1 85 . 1 . 1 16 16 LEU HG H 1 1.48 0.01 . 1 . . . . . 16 LEU HG . 53405 1 86 . 1 . 1 17 17 VAL H H 1 8.03 0.01 . 1 . . . . . 17 VAL H . 53405 1 87 . 1 . 1 17 17 VAL HA H 1 4.00 0.01 . 1 . . . . . 17 VAL HA . 53405 1 88 . 1 . 1 17 17 VAL HB H 1 2.01 0.01 . 1 . . . . . 17 VAL HB . 53405 1 89 . 1 . 1 17 17 VAL HG11 H 1 0.92 0.01 . 2 . . . . . 17 VAL MG1 . 53405 1 90 . 1 . 1 17 17 VAL HG12 H 1 0.92 0.01 . 2 . . . . . 17 VAL MG1 . 53405 1 91 . 1 . 1 17 17 VAL HG13 H 1 0.92 0.01 . 2 . . . . . 17 VAL MG1 . 53405 1 92 . 1 . 1 17 17 VAL HG21 H 1 0.87 0.01 . 2 . . . . . 17 VAL MG2 . 53405 1 93 . 1 . 1 17 17 VAL HG22 H 1 0.87 0.01 . 2 . . . . . 17 VAL MG2 . 53405 1 94 . 1 . 1 17 17 VAL HG23 H 1 0.87 0.01 . 2 . . . . . 17 VAL MG2 . 53405 1 95 . 1 . 1 18 18 HIS H H 1 8.60 0.01 . 1 . . . . . 18 HIS H . 53405 1 96 . 1 . 1 18 18 HIS HA H 1 4.72 0.01 . 1 . . . . . 18 HIS HA . 53405 1 97 . 1 . 1 18 18 HIS HB2 H 1 3.23 0.01 . 2 . . . . . 18 HIS HB2 . 53405 1 98 . 1 . 1 18 18 HIS HB3 H 1 3.14 0.01 . 2 . . . . . 18 HIS HB3 . 53405 1 99 . 1 . 1 19 19 SER H H 1 8.44 0.01 . 1 . . . . . 19 SER H . 53405 1 100 . 1 . 1 19 19 SER HA H 1 4.46 0.01 . 1 . . . . . 19 SER HA . 53405 1 101 . 1 . 1 19 19 SER HB2 H 1 3.87 0.01 . 2 . . . . . 19 SER HB2 . 53405 1 102 . 1 . 1 19 19 SER HB3 H 1 3.81 0.01 . 2 . . . . . 19 SER HB3 . 53405 1 103 . 1 . 1 20 20 SER H H 1 8.55 0.01 . 1 . . . . . 20 SER H . 53405 1 104 . 1 . 1 20 20 SER HA H 1 4.47 0.01 . 1 . . . . . 20 SER HA . 53405 1 105 . 1 . 1 20 20 SER HB2 H 1 3.90 0.01 . 2 . . . . . 20 SER HB2 . 53405 1 106 . 1 . 1 20 20 SER HB3 H 1 3.85 0.01 . 2 . . . . . 20 SER HB3 . 53405 1 107 . 1 . 1 21 21 ASN H H 1 8.47 0.01 . 1 . . . . . 21 ASN H . 53405 1 108 . 1 . 1 21 21 ASN HA H 1 4.66 0.01 . 1 . . . . . 21 ASN HA . 53405 1 109 . 1 . 1 21 21 ASN HB2 H 1 2.71 0.01 . 2 . . . . . 21 ASN HB2 . 53405 1 110 . 1 . 1 21 21 ASN HB3 H 1 2.71 0.01 . 2 . . . . . 21 ASN HB3 . 53405 1 111 . 1 . 1 21 21 ASN HD21 H 1 7.63 0.01 . 1 . . . . . 21 ASN HD21 . 53405 1 112 . 1 . 1 21 21 ASN HD22 H 1 6.94 0.02 . 5 . . . . . 21 ASN HD22 . 53405 1 113 . 1 . 1 22 22 ASN H H 1 8.36 0.01 . 1 . . . . . 22 ASN H . 53405 1 114 . 1 . 1 22 22 ASN HA H 1 4.66 0.01 . 1 . . . . . 22 ASN HA . 53405 1 115 . 1 . 1 22 22 ASN HB2 H 1 2.75 0.01 . 2 . . . . . 22 ASN HB2 . 53405 1 116 . 1 . 1 22 22 ASN HB3 H 1 2.64 0.01 . 2 . . . . . 22 ASN HB3 . 53405 1 117 . 1 . 1 22 22 ASN HD21 H 1 7.58 0.01 . 1 . . . . . 22 ASN HD21 . 53405 1 118 . 1 . 1 22 22 ASN HD22 H 1 6.94 0.02 . 5 . . . . . 22 ASN HD22 . 53405 1 119 . 1 . 1 23 23 PHE H H 1 8.30 0.01 . 1 . . . . . 23 PHE H . 53405 1 120 . 1 . 1 23 23 PHE HA H 1 4.55 0.01 . 1 . . . . . 23 PHE HA . 53405 1 121 . 1 . 1 23 23 PHE HB2 H 1 3.19 0.01 . 2 . . . . . 23 PHE HB2 . 53405 1 122 . 1 . 1 23 23 PHE HB3 H 1 3.04 0.01 . 2 . . . . . 23 PHE HB3 . 53405 1 123 . 1 . 1 23 23 PHE HD1 H 1 7.24 0.01 . 3 . . . . . 23 PHE HD1 . 53405 1 124 . 1 . 1 23 23 PHE HD2 H 1 7.24 0.01 . 3 . . . . . 23 PHE HD2 . 53405 1 125 . 1 . 1 23 23 PHE HE1 H 1 7.34 0.01 . 5 . . . . . 23 PHE HE1 . 53405 1 126 . 1 . 1 23 23 PHE HE2 H 1 7.34 0.01 . 5 . . . . . 23 PHE HE2 . 53405 1 127 . 1 . 1 23 23 PHE HZ H 1 7.29 0.01 . 5 . . . . . 23 PHE HZ . 53405 1 128 . 1 . 1 24 24 GLY H H 1 8.37 0.01 . 1 . . . . . 24 GLY H . 53405 1 129 . 1 . 1 24 24 GLY HA2 H 1 3.90 0.01 . 2 . . . . . 24 GLY HA2 . 53405 1 130 . 1 . 1 24 24 GLY HA3 H 1 3.82 0.01 . 2 . . . . . 24 GLY HA3 . 53405 1 131 . 1 . 1 25 25 ALA H H 1 8.05 0.01 . 1 . . . . . 25 ALA H . 53405 1 132 . 1 . 1 25 25 ALA HA H 1 4.30 0.01 . 1 . . . . . 25 ALA HA . 53405 1 133 . 1 . 1 25 25 ALA HB1 H 1 1.36 0.01 . 1 . . . . . 25 ALA MB . 53405 1 134 . 1 . 1 25 25 ALA HB2 H 1 1.36 0.01 . 1 . . . . . 25 ALA MB . 53405 1 135 . 1 . 1 25 25 ALA HB3 H 1 1.36 0.01 . 1 . . . . . 25 ALA MB . 53405 1 136 . 1 . 1 26 26 ILE H H 1 8.25 0.01 . 1 . . . . . 26 ILE H . 53405 1 137 . 1 . 1 26 26 ILE HA H 1 4.12 0.01 . 1 . . . . . 26 ILE HA . 53405 1 138 . 1 . 1 26 26 ILE HB H 1 1.84 0.01 . 1 . . . . . 26 ILE HB . 53405 1 139 . 1 . 1 26 26 ILE HG12 H 1 1.36 0.01 . 1 . . . . . 26 ILE HG12 . 53405 1 140 . 1 . 1 26 26 ILE HG13 H 1 1.18 0.01 . 1 . . . . . 26 ILE HG13 . 53405 1 141 . 1 . 1 26 26 ILE HG21 H 1 0.88 0.01 . 4 . . . . . 26 ILE MG . 53405 1 142 . 1 . 1 26 26 ILE HG22 H 1 0.88 0.01 . 4 . . . . . 26 ILE MG . 53405 1 143 . 1 . 1 26 26 ILE HG23 H 1 0.88 0.01 . 4 . . . . . 26 ILE MG . 53405 1 144 . 1 . 1 26 26 ILE HD11 H 1 0.88 0.01 . 4 . . . . . 26 ILE MD . 53405 1 145 . 1 . 1 26 26 ILE HD12 H 1 0.88 0.01 . 4 . . . . . 26 ILE MD . 53405 1 146 . 1 . 1 26 26 ILE HD13 H 1 0.88 0.01 . 4 . . . . . 26 ILE MD . 53405 1 147 . 1 . 1 27 27 LEU H H 1 8.47 0.01 . 1 . . . . . 27 LEU H . 53405 1 148 . 1 . 1 27 27 LEU HA H 1 4.42 0.01 . 1 . . . . . 27 LEU HA . 53405 1 149 . 1 . 1 27 27 LEU HB2 H 1 1.65 0.01 . 2 . . . . . 27 LEU HB2 . 53405 1 150 . 1 . 1 27 27 LEU HB3 H 1 1.65 0.01 . 2 . . . . . 27 LEU HB3 . 53405 1 151 . 1 . 1 27 27 LEU HG H 1 1.58 0.01 . 1 . . . . . 27 LEU HG . 53405 1 152 . 1 . 1 27 27 LEU HD11 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD1 . 53405 1 153 . 1 . 1 27 27 LEU HD12 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD1 . 53405 1 154 . 1 . 1 27 27 LEU HD13 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD1 . 53405 1 155 . 1 . 1 27 27 LEU HD21 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD2 . 53405 1 156 . 1 . 1 27 27 LEU HD22 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD2 . 53405 1 157 . 1 . 1 27 27 LEU HD23 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD2 . 53405 1 158 . 1 . 1 28 28 SER H H 1 8.42 0.01 . 1 . . . . . 28 SER H . 53405 1 159 . 1 . 1 28 28 SER HA H 1 4.48 0.01 . 1 . . . . . 28 SER HA . 53405 1 160 . 1 . 1 28 28 SER HB2 H 1 3.85 0.01 . 2 . . . . . 28 SER HB2 . 53405 1 161 . 1 . 1 28 28 SER HB3 H 1 3.91 0.01 . 2 . . . . . 28 SER HB3 . 53405 1 162 . 1 . 1 29 29 SER H H 1 8.48 0.01 . 1 . . . . . 29 SER H . 53405 1 163 . 1 . 1 29 29 SER HA H 1 4.52 0.01 . 1 . . . . . 29 SER HA . 53405 1 164 . 1 . 1 29 29 SER HB2 H 1 3.87 0.01 . 2 . . . . . 29 SER HB2 . 53405 1 165 . 1 . 1 29 29 SER HB3 H 1 3.95 0.01 . 2 . . . . . 29 SER HB3 . 53405 1 166 . 1 . 1 30 30 THR H H 1 8.22 0.01 . 1 . . . . . 30 THR H . 53405 1 167 . 1 . 1 30 30 THR HA H 1 4.36 0.01 . 1 . . . . . 30 THR HA . 53405 1 168 . 1 . 1 30 30 THR HG21 H 1 1.20 0.01 . 1 . . . . . 30 THR MG . 53405 1 169 . 1 . 1 30 30 THR HG22 H 1 1.20 0.01 . 1 . . . . . 30 THR MG . 53405 1 170 . 1 . 1 30 30 THR HG23 H 1 1.20 0.01 . 1 . . . . . 30 THR MG . 53405 1 171 . 1 . 1 31 31 ASN H H 1 8.47 0.01 . 1 . . . . . 31 ASN H . 53405 1 172 . 1 . 1 31 31 ASN HA H 1 4.77 0.01 . 1 . . . . . 31 ASN HA . 53405 1 173 . 1 . 1 31 31 ASN HB2 H 1 2.85 0.01 . 2 . . . . . 31 ASN HB2 . 53405 1 174 . 1 . 1 31 31 ASN HB3 H 1 2.74 0.01 . 2 . . . . . 31 ASN HB3 . 53405 1 175 . 1 . 1 31 31 ASN HD21 H 1 7.64 0.02 . 5 . . . . . 31 ASN HD21 . 53405 1 176 . 1 . 1 31 31 ASN HD22 H 1 6.94 0.02 . 5 . . . . . 31 ASN HD22 . 53405 1 177 . 1 . 1 32 32 VAL H H 1 8.24 0.01 . 1 . . . . . 32 VAL H . 53405 1 178 . 1 . 1 32 32 VAL HA H 1 4.11 0.01 . 1 . . . . . 32 VAL HA . 53405 1 179 . 1 . 1 32 32 VAL HB H 1 2.13 0.01 . 1 . . . . . 32 VAL HB . 53405 1 180 . 1 . 1 32 32 VAL HG11 H 1 0.94 0.01 . 2 . . . . . 32 VAL MG1 . 53405 1 181 . 1 . 1 32 32 VAL HG12 H 1 0.94 0.01 . 2 . . . . . 32 VAL MG1 . 53405 1 182 . 1 . 1 32 32 VAL HG13 H 1 0.94 0.01 . 2 . . . . . 32 VAL MG1 . 53405 1 183 . 1 . 1 32 32 VAL HG21 H 1 0.94 0.01 . 2 . . . . . 32 VAL MG2 . 53405 1 184 . 1 . 1 32 32 VAL HG22 H 1 0.94 0.01 . 2 . . . . . 32 VAL MG2 . 53405 1 185 . 1 . 1 32 32 VAL HG23 H 1 0.94 0.01 . 2 . . . . . 32 VAL MG2 . 53405 1 186 . 1 . 1 33 33 GLY H H 1 8.58 0.01 . 1 . . . . . 33 GLY H . 53405 1 187 . 1 . 1 33 33 GLY HA2 H 1 3.99 0.01 . 2 . . . . . 33 GLY HA2 . 53405 1 188 . 1 . 1 33 33 GLY HA3 H 1 3.99 0.01 . 2 . . . . . 33 GLY HA3 . 53405 1 189 . 1 . 1 34 34 SER H H 1 8.29 0.01 . 1 . . . . . 34 SER H . 53405 1 190 . 1 . 1 34 34 SER HA H 1 4.44 0.01 . 1 . . . . . 34 SER HA . 53405 1 191 . 1 . 1 34 34 SER HB2 H 1 3.89 0.01 . 2 . . . . . 34 SER HB2 . 53405 1 192 . 1 . 1 34 34 SER HB3 H 1 3.85 0.01 . 2 . . . . . 34 SER HB3 . 53405 1 193 . 1 . 1 35 35 ASN H H 1 8.60 0.01 . 1 . . . . . 35 ASN H . 53405 1 194 . 1 . 1 35 35 ASN HA H 1 4.76 0.01 . 1 . . . . . 35 ASN HA . 53405 1 195 . 1 . 1 35 35 ASN HB2 H 1 2.80 0.01 . 2 . . . . . 35 ASN HB2 . 53405 1 196 . 1 . 1 35 35 ASN HB3 H 1 2.75 0.01 . 2 . . . . . 35 ASN HB3 . 53405 1 197 . 1 . 1 35 35 ASN HD21 H 1 7.64 0.02 . 5 . . . . . 35 ASN HD21 . 53405 1 198 . 1 . 1 35 35 ASN HD22 H 1 6.94 0.02 . 5 . . . . . 35 ASN HD22 . 53405 1 199 . 1 . 1 36 36 THR H H 1 8.13 0.01 . 1 . . . . . 36 THR H . 53405 1 200 . 1 . 1 36 36 THR HA H 1 4.23 0.01 . 1 . . . . . 36 THR HA . 53405 1 201 . 1 . 1 36 36 THR HB H 1 4.11 0.01 . 1 . . . . . 36 THR HB . 53405 1 202 . 1 . 1 36 36 THR HG21 H 1 1.07 0.01 . 1 . . . . . 36 THR MG . 53405 1 203 . 1 . 1 36 36 THR HG22 H 1 1.07 0.01 . 1 . . . . . 36 THR MG . 53405 1 204 . 1 . 1 36 36 THR HG23 H 1 1.07 0.01 . 1 . . . . . 36 THR MG . 53405 1 205 . 1 . 1 37 37 TYR H H 1 8.20 0.01 . 1 . . . . . 37 TYR H . 53405 1 206 . 1 . 1 37 37 TYR HA H 1 4.54 0.01 . 1 . . . . . 37 TYR HA . 53405 1 207 . 1 . 1 37 37 TYR HB2 H 1 3.09 0.01 . 2 . . . . . 37 TYR HB2 . 53405 1 208 . 1 . 1 37 37 TYR HB3 H 1 2.93 0.01 . 2 . . . . . 37 TYR HB3 . 53405 1 209 . 1 . 1 37 37 TYR HD1 H 1 7.13 0.01 . 3 . . . . . 37 TYR HD1 . 53405 1 210 . 1 . 1 37 37 TYR HD2 H 1 7.13 0.01 . 3 . . . . . 37 TYR HD2 . 53405 1 211 . 1 . 1 37 37 TYR HE1 H 1 6.83 0.01 . 3 . . . . . 37 TYR HE1 . 53405 1 212 . 1 . 1 37 37 TYR HE2 H 1 6.83 0.01 . 3 . . . . . 37 TYR HE2 . 53405 1 stop_ save_