data_30320 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30320 _Entry.Title ; De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-01 _Entry.Accession_date 2017-08-01 _Entry.Last_release_date 2017-09-27 _Entry.Original_release_date 2017-09-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 H. Wu H. . . . 30320 2 Y. Wu Y. . . . 30320 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Covalent constrained peptide' . 30320 'DE NOVO PROTEIN' . 30320 'De Novo design' . 30320 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30320 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 30320 '1H chemical shifts' 190 30320 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 . . 2017-11-22 2017-08-01 update BMRB 'update entry citation' 30320 1 . . 2017-09-28 2017-08-01 original author 'original release' 30320 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WOD 'BMRB Entry Tracking System' 30320 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30320 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1710695114 _Citation.PubMed_ID 28973862 _Citation.Full_citation . _Citation.Title ; De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0353 _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 10852 _Citation.Page_last 10857 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bobo Dang B. . . . 30320 1 2 Haifan Wu H. . . . 30320 1 3 'Vikram Khipple' Mulligan V. K. . . 30320 1 4 Marco Mravic M. . . . 30320 1 5 Yibing Wu Y. . . . 30320 1 6 Thomas Lemmin T. . . . 30320 1 7 Alexander Ford A. . . . 30320 1 8 Daniel-Adriano Silva D. A. . . 30320 1 9 David Baker D. . . . 30320 1 10 William DeGrado W. F. . . 30320 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30320 _Assembly.ID 1 _Assembly.Name '38-mer peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30320 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30320 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SPEERAQLLTAAEKADELGC PEERAQLLTAAEKADELG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4058.436 _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 . SER . 30320 1 2 . PRO . 30320 1 3 . GLU . 30320 1 4 . GLU . 30320 1 5 . ARG . 30320 1 6 . ALA . 30320 1 7 . GLN . 30320 1 8 . LEU . 30320 1 9 . LEU . 30320 1 10 . THR . 30320 1 11 . ALA . 30320 1 12 . ALA . 30320 1 13 . GLU . 30320 1 14 . LYS . 30320 1 15 . ALA . 30320 1 16 . ASP . 30320 1 17 . GLU . 30320 1 18 . LEU . 30320 1 19 . GLY . 30320 1 20 . CYS . 30320 1 21 . PRO . 30320 1 22 . GLU . 30320 1 23 . GLU . 30320 1 24 . ARG . 30320 1 25 . ALA . 30320 1 26 . GLN . 30320 1 27 . LEU . 30320 1 28 . LEU . 30320 1 29 . THR . 30320 1 30 . ALA . 30320 1 31 . ALA . 30320 1 32 . GLU . 30320 1 33 . LYS . 30320 1 34 . ALA . 30320 1 35 . ASP . 30320 1 36 . GLU . 30320 1 37 . LEU . 30320 1 38 . GLY . 30320 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 30320 1 . PRO 2 2 30320 1 . GLU 3 3 30320 1 . GLU 4 4 30320 1 . ARG 5 5 30320 1 . ALA 6 6 30320 1 . GLN 7 7 30320 1 . LEU 8 8 30320 1 . LEU 9 9 30320 1 . THR 10 10 30320 1 . ALA 11 11 30320 1 . ALA 12 12 30320 1 . GLU 13 13 30320 1 . LYS 14 14 30320 1 . ALA 15 15 30320 1 . ASP 16 16 30320 1 . GLU 17 17 30320 1 . LEU 18 18 30320 1 . GLY 19 19 30320 1 . CYS 20 20 30320 1 . PRO 21 21 30320 1 . GLU 22 22 30320 1 . GLU 23 23 30320 1 . ARG 24 24 30320 1 . ALA 25 25 30320 1 . GLN 26 26 30320 1 . LEU 27 27 30320 1 . LEU 28 28 30320 1 . THR 29 29 30320 1 . ALA 30 30 30320 1 . ALA 31 31 30320 1 . GLU 32 32 30320 1 . LYS 33 33 30320 1 . ALA 34 34 30320 1 . ASP 35 35 30320 1 . GLU 36 36 30320 1 . LEU 37 37 30320 1 . GLY 38 38 30320 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30320 _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 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30320 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30320 _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' . . . . . . . . . . . . . . . . 30320 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30320 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM non-labeled 1, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM 0.05 . . . 30320 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 30320 _Sample_condition_list.ID 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' 50 1 mM 30320 1 pH 4.0 . pH 30320 1 pressure 1 . atm 30320 1 temperature 298 0.5 K 30320 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30320 _Software.ID 2 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30320 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30320 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30320 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30320 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30320 3 'structure calculation' 30320 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30320 _Software.ID 4 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30320 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30320 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30320 _Software.ID 1 _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' . . 30320 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30320 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 30320 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30320 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceII . 900 . . . 30320 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30320 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30320 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30320 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30320 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 30320 _Chem_shift_reference.ID 1 _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 water protons . . . . ppm 4.77 internal indirect 0.251449528 . . . . . 30320 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 30320 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 30320 _Assigned_chem_shift_list.ID 1 _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 NOESY' . . . 30320 1 2 '2D 1H-1H TOCSY' . . . 30320 1 3 '2D 1H-13C HSQC' . . . 30320 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 8.07 0.05 . 1 . . . . A 1 SER H1 . 30320 1 2 . 1 1 1 1 SER HA H 1 4.97 0.05 . 1 . . . . A 1 SER HA . 30320 1 3 . 1 1 1 1 SER CB C 13 63.45 0.20 . 1 . . . . A 1 SER CB . 30320 1 4 . 1 1 2 2 PRO HA H 1 4.28 0.05 . 1 . . . . A 2 PRO HA . 30320 1 5 . 1 1 2 2 PRO HB2 H 1 1.98 0.05 . 1 . . . . A 2 PRO HB2 . 30320 1 6 . 1 1 2 2 PRO HB3 H 1 2.38 0.05 . 1 . . . . A 2 PRO HB3 . 30320 1 7 . 1 1 2 2 PRO HG2 H 1 2.13 0.05 . 1 . . . . A 2 PRO HG2 . 30320 1 8 . 1 1 2 2 PRO HG3 H 1 2.05 0.05 . 1 . . . . A 2 PRO HG3 . 30320 1 9 . 1 1 2 2 PRO HD2 H 1 3.92 0.05 . 1 . . . . A 2 PRO HD2 . 30320 1 10 . 1 1 2 2 PRO HD3 H 1 3.79 0.05 . 1 . . . . A 2 PRO HD3 . 30320 1 11 . 1 1 2 2 PRO CA C 13 64.98 0.20 . 1 . . . . A 2 PRO CA . 30320 1 12 . 1 1 2 2 PRO CB C 13 31.96 0.20 . 1 . . . . A 2 PRO CB . 30320 1 13 . 1 1 2 2 PRO CD C 13 50.78 0.20 . 1 . . . . A 2 PRO CD . 30320 1 14 . 1 1 3 3 GLU H H 1 8.58 0.05 . 1 . . . . A 3 GLU H . 30320 1 15 . 1 1 3 3 GLU HA H 1 4.20 0.05 . 1 . . . . A 3 GLU HA . 30320 1 16 . 1 1 3 3 GLU HB2 H 1 2.04 0.05 . 1 . . . . A 3 GLU HB2 . 30320 1 17 . 1 1 3 3 GLU HB3 H 1 2.07 0.05 . 1 . . . . A 3 GLU HB3 . 30320 1 18 . 1 1 3 3 GLU HG2 H 1 2.43 0.05 . 1 . . . . A 3 GLU HG2 . 30320 1 19 . 1 1 3 3 GLU HG3 H 1 2.46 0.05 . 1 . . . . A 3 GLU HG3 . 30320 1 20 . 1 1 3 3 GLU CA C 13 58.70 0.20 . 1 . . . . A 3 GLU CA . 30320 1 21 . 1 1 3 3 GLU CB C 13 28.16 0.20 . 1 . . . . A 3 GLU CB . 30320 1 22 . 1 1 4 4 GLU H H 1 7.89 0.05 . 1 . . . . A 4 GLU H . 30320 1 23 . 1 1 4 4 GLU HA H 1 4.17 0.05 . 1 . . . . A 4 GLU HA . 30320 1 24 . 1 1 4 4 GLU HG2 H 1 2.41 0.05 . 1 . . . . A 4 GLU HG2 . 30320 1 25 . 1 1 4 4 GLU HG3 H 1 2.45 0.05 . 1 . . . . A 4 GLU HG3 . 30320 1 26 . 1 1 4 4 GLU CA C 13 58.03 0.20 . 1 . . . . A 4 GLU CA . 30320 1 27 . 1 1 5 5 ARG H H 1 8.15 0.05 . 1 . . . . A 5 ARG H . 30320 1 28 . 1 1 5 5 ARG HA H 1 3.95 0.05 . 1 . . . . A 5 ARG HA . 30320 1 29 . 1 1 5 5 ARG HB2 H 1 1.82 0.05 . 1 . . . . A 5 ARG HB2 . 30320 1 30 . 1 1 5 5 ARG HB3 H 1 1.92 0.05 . 1 . . . . A 5 ARG HB3 . 30320 1 31 . 1 1 5 5 ARG HG2 H 1 1.56 0.05 . 1 . . . . A 5 ARG HG2 . 30320 1 32 . 1 1 5 5 ARG HG3 H 1 1.71 0.05 . 1 . . . . A 5 ARG HG3 . 30320 1 33 . 1 1 5 5 ARG HD2 H 1 3.12 0.05 . 1 . . . . A 5 ARG HD2 . 30320 1 34 . 1 1 5 5 ARG HD3 H 1 3.20 0.05 . 1 . . . . A 5 ARG HD3 . 30320 1 35 . 1 1 5 5 ARG HE H 1 7.27 0.05 . 1 . . . . A 5 ARG HE . 30320 1 36 . 1 1 5 5 ARG CB C 13 30.08 0.20 . 1 . . . . A 5 ARG CB . 30320 1 37 . 1 1 6 6 ALA H H 1 8.05 0.05 . 1 . . . . A 6 ALA H . 30320 1 38 . 1 1 6 6 ALA HA H 1 4.14 0.05 . 1 . . . . A 6 ALA HA . 30320 1 39 . 1 1 6 6 ALA CA C 13 54.66 0.20 . 1 . . . . A 6 ALA CA . 30320 1 40 . 1 1 6 6 ALA CB C 13 18.38 0.20 . 1 . . . . A 6 ALA CB . 30320 1 41 . 1 1 7 7 GLN H H 1 7.93 0.05 . 1 . . . . A 7 GLN H . 30320 1 42 . 1 1 7 7 GLN HA H 1 4.13 0.05 . 1 . . . . A 7 GLN HA . 30320 1 43 . 1 1 7 7 GLN HG2 H 1 2.41 0.05 . 1 . . . . A 7 GLN HG2 . 30320 1 44 . 1 1 7 7 GLN HG3 H 1 2.52 0.05 . 1 . . . . A 7 GLN HG3 . 30320 1 45 . 1 1 7 7 GLN HE21 H 1 7.44 0.05 . 1 . . . . A 7 GLN HE21 . 30320 1 46 . 1 1 7 7 GLN HE22 H 1 6.81 0.05 . 1 . . . . A 7 GLN HE22 . 30320 1 47 . 1 1 8 8 LEU H H 1 8.11 0.05 . 1 . . . . A 8 LEU H . 30320 1 48 . 1 1 8 8 LEU HA H 1 4.19 0.05 . 1 . . . . A 8 LEU HA . 30320 1 49 . 1 1 8 8 LEU HB2 H 1 1.75 0.05 . 1 . . . . A 8 LEU HB2 . 30320 1 50 . 1 1 8 8 LEU HB3 H 1 1.83 0.05 . 1 . . . . A 8 LEU HB3 . 30320 1 51 . 1 1 8 8 LEU HG H 1 1.55 0.05 . 1 . . . . A 8 LEU HG . 30320 1 52 . 1 1 8 8 LEU HD11 H 1 0.83 0.05 . 2 . . . . A 8 LEU HD11 . 30320 1 53 . 1 1 8 8 LEU HD12 H 1 0.83 0.05 . 2 . . . . A 8 LEU HD12 . 30320 1 54 . 1 1 8 8 LEU HD13 H 1 0.83 0.05 . 2 . . . . A 8 LEU HD13 . 30320 1 55 . 1 1 8 8 LEU HD21 H 1 0.87 0.05 . 2 . . . . A 8 LEU HD21 . 30320 1 56 . 1 1 8 8 LEU HD22 H 1 0.87 0.05 . 2 . . . . A 8 LEU HD22 . 30320 1 57 . 1 1 8 8 LEU HD23 H 1 0.87 0.05 . 2 . . . . A 8 LEU HD23 . 30320 1 58 . 1 1 8 8 LEU CB C 13 42.18 0.20 . 1 . . . . A 8 LEU CB . 30320 1 59 . 1 1 9 9 LEU H H 1 8.24 0.05 . 1 . . . . A 9 LEU H . 30320 1 60 . 1 1 9 9 LEU HA H 1 4.18 0.05 . 1 . . . . A 9 LEU HA . 30320 1 61 . 1 1 9 9 LEU HB2 H 1 1.74 0.05 . 1 . . . . A 9 LEU HB2 . 30320 1 62 . 1 1 9 9 LEU HB3 H 1 1.83 0.05 . 1 . . . . A 9 LEU HB3 . 30320 1 63 . 1 1 9 9 LEU HG H 1 1.55 0.05 . 1 . . . . A 9 LEU HG . 30320 1 64 . 1 1 9 9 LEU HD11 H 1 0.81 0.05 . 2 . . . . A 9 LEU HD11 . 30320 1 65 . 1 1 9 9 LEU HD12 H 1 0.81 0.05 . 2 . . . . A 9 LEU HD12 . 30320 1 66 . 1 1 9 9 LEU HD13 H 1 0.81 0.05 . 2 . . . . A 9 LEU HD13 . 30320 1 67 . 1 1 9 9 LEU HD21 H 1 0.86 0.05 . 2 . . . . A 9 LEU HD21 . 30320 1 68 . 1 1 9 9 LEU HD22 H 1 0.86 0.05 . 2 . . . . A 9 LEU HD22 . 30320 1 69 . 1 1 9 9 LEU HD23 H 1 0.86 0.05 . 2 . . . . A 9 LEU HD23 . 30320 1 70 . 1 1 9 9 LEU CA C 13 57.23 0.20 . 1 . . . . A 9 LEU CA . 30320 1 71 . 1 1 9 9 LEU CB C 13 41.82 0.20 . 1 . . . . A 9 LEU CB . 30320 1 72 . 1 1 10 10 THR H H 1 8.10 0.05 . 1 . . . . A 10 THR H . 30320 1 73 . 1 1 10 10 THR HA H 1 4.31 0.05 . 1 . . . . A 10 THR HA . 30320 1 74 . 1 1 10 10 THR HB H 1 4.08 0.05 . 1 . . . . A 10 THR HB . 30320 1 75 . 1 1 10 10 THR CB C 13 69.30 0.20 . 1 . . . . A 10 THR CB . 30320 1 76 . 1 1 11 11 ALA H H 1 8.11 0.05 . 1 . . . . A 11 ALA H . 30320 1 77 . 1 1 11 11 ALA HA H 1 4.13 0.05 . 1 . . . . A 11 ALA HA . 30320 1 78 . 1 1 11 11 ALA CA C 13 54.84 0.20 . 1 . . . . A 11 ALA CA . 30320 1 79 . 1 1 11 11 ALA CB C 13 18.08 0.20 . 1 . . . . A 11 ALA CB . 30320 1 80 . 1 1 12 12 ALA H H 1 8.44 0.05 . 1 . . . . A 12 ALA H . 30320 1 81 . 1 1 12 12 ALA HA H 1 4.06 0.05 . 1 . . . . A 12 ALA HA . 30320 1 82 . 1 1 12 12 ALA CA C 13 54.84 0.20 . 1 . . . . A 12 ALA CA . 30320 1 83 . 1 1 12 12 ALA CB C 13 18.08 0.20 . 1 . . . . A 12 ALA CB . 30320 1 84 . 1 1 13 13 GLU H H 1 7.92 0.05 . 1 . . . . A 13 GLU H . 30320 1 85 . 1 1 13 13 GLU HA H 1 4.17 0.05 . 1 . . . . A 13 GLU HA . 30320 1 86 . 1 1 13 13 GLU CA C 13 57.75 0.20 . 1 . . . . A 13 GLU CA . 30320 1 87 . 1 1 14 14 LYS H H 1 7.94 0.05 . 1 . . . . A 14 LYS H . 30320 1 88 . 1 1 14 14 LYS HA H 1 4.13 0.05 . 1 . . . . A 14 LYS HA . 30320 1 89 . 1 1 14 14 LYS HB2 H 1 1.85 0.05 . 1 . . . . A 14 LYS HB2 . 30320 1 90 . 1 1 14 14 LYS HB3 H 1 1.91 0.05 . 1 . . . . A 14 LYS HB3 . 30320 1 91 . 1 1 14 14 LYS HG2 H 1 1.47 0.05 . 1 . . . . A 14 LYS HG2 . 30320 1 92 . 1 1 14 14 LYS HG3 H 1 1.54 0.05 . 1 . . . . A 14 LYS HG3 . 30320 1 93 . 1 1 14 14 LYS CB C 13 32.24 0.20 . 1 . . . . A 14 LYS CB . 30320 1 94 . 1 1 15 15 ALA H H 1 7.99 0.05 . 1 . . . . A 15 ALA H . 30320 1 95 . 1 1 15 15 ALA HA H 1 4.15 0.05 . 1 . . . . A 15 ALA HA . 30320 1 96 . 1 1 15 15 ALA CA C 13 54.09 0.20 . 1 . . . . A 15 ALA CA . 30320 1 97 . 1 1 15 15 ALA CB C 13 18.16 0.20 . 1 . . . . A 15 ALA CB . 30320 1 98 . 1 1 16 16 ASP H H 1 8.05 0.05 . 1 . . . . A 16 ASP H . 30320 1 99 . 1 1 16 16 ASP HA H 1 4.49 0.05 . 1 . . . . A 16 ASP HA . 30320 1 100 . 1 1 16 16 ASP HB2 H 1 2.78 0.05 . 1 . . . . A 16 ASP HB2 . 30320 1 101 . 1 1 16 16 ASP HB3 H 1 2.94 0.05 . 1 . . . . A 16 ASP HB3 . 30320 1 102 . 1 1 16 16 ASP CA C 13 61.37 0.20 . 1 . . . . A 16 ASP CA . 30320 1 103 . 1 1 16 16 ASP CB C 13 39.65 0.20 . 1 . . . . A 16 ASP CB . 30320 1 104 . 1 1 17 17 GLU H H 1 8.06 0.05 . 1 . . . . A 17 GLU H . 30320 1 105 . 1 1 17 17 GLU HA H 1 4.20 0.05 . 1 . . . . A 17 GLU HA . 30320 1 106 . 1 1 17 17 GLU HB2 H 1 2.12 0.05 . 1 . . . . A 17 GLU HB2 . 30320 1 107 . 1 1 17 17 GLU HB3 H 1 2.16 0.05 . 1 . . . . A 17 GLU HB3 . 30320 1 108 . 1 1 17 17 GLU HG2 H 1 2.45 0.05 . 1 . . . . A 17 GLU HG2 . 30320 1 109 . 1 1 17 17 GLU HG3 H 1 2.56 0.05 . 1 . . . . A 17 GLU HG3 . 30320 1 110 . 1 1 17 17 GLU CA C 13 57.69 0.20 . 1 . . . . A 17 GLU CA . 30320 1 111 . 1 1 17 17 GLU CB C 13 28.14 0.20 . 1 . . . . A 17 GLU CB . 30320 1 112 . 1 1 18 18 LEU H H 1 8.03 0.05 . 1 . . . . A 18 LEU H . 30320 1 113 . 1 1 18 18 LEU HA H 1 4.34 0.05 . 1 . . . . A 18 LEU HA . 30320 1 114 . 1 1 18 18 LEU HB2 H 1 1.70 0.05 . 1 . . . . A 18 LEU HB2 . 30320 1 115 . 1 1 18 18 LEU HB3 H 1 1.73 0.05 . 1 . . . . A 18 LEU HB3 . 30320 1 116 . 1 1 18 18 LEU HG H 1 1.63 0.05 . 1 . . . . A 18 LEU HG . 30320 1 117 . 1 1 18 18 LEU HD11 H 1 0.86 0.05 . 2 . . . . A 18 LEU HD11 . 30320 1 118 . 1 1 18 18 LEU HD12 H 1 0.86 0.05 . 2 . . . . A 18 LEU HD12 . 30320 1 119 . 1 1 18 18 LEU HD13 H 1 0.86 0.05 . 2 . . . . A 18 LEU HD13 . 30320 1 120 . 1 1 18 18 LEU HD21 H 1 0.90 0.05 . 2 . . . . A 18 LEU HD21 . 30320 1 121 . 1 1 18 18 LEU HD22 H 1 0.90 0.05 . 2 . . . . A 18 LEU HD22 . 30320 1 122 . 1 1 18 18 LEU HD23 H 1 0.90 0.05 . 2 . . . . A 18 LEU HD23 . 30320 1 123 . 1 1 18 18 LEU CA C 13 55.37 0.20 . 1 . . . . A 18 LEU CA . 30320 1 124 . 1 1 18 18 LEU CB C 13 42.20 0.20 . 1 . . . . A 18 LEU CB . 30320 1 125 . 1 1 19 19 GLY H H 1 8.08 0.05 . 1 . . . . A 19 GLY H . 30320 1 126 . 1 1 19 19 GLY HA2 H 1 4.02 0.05 . 1 . . . . A 19 GLY HA2 . 30320 1 127 . 1 1 19 19 GLY HA3 H 1 4.02 0.05 . 1 . . . . A 19 GLY HA3 . 30320 1 128 . 1 1 19 19 GLY CA C 13 45.75 0.20 . 1 . . . . A 19 GLY CA . 30320 1 129 . 1 1 20 20 CYS H H 1 8.05 0.05 . 1 . . . . A 20 CYS H . 30320 1 130 . 1 1 20 20 CYS HA H 1 4.96 0.05 . 1 . . . . A 20 CYS HA . 30320 1 131 . 1 1 20 20 CYS HB2 H 1 2.94 0.05 . 1 . . . . A 20 CYS HB2 . 30320 1 132 . 1 1 20 20 CYS HB3 H 1 3.02 0.05 . 1 . . . . A 20 CYS HB3 . 30320 1 133 . 1 1 20 20 CYS CB C 13 27.71 0.20 . 1 . . . . A 20 CYS CB . 30320 1 134 . 1 1 21 21 PRO HA H 1 4.29 0.05 . 1 . . . . A 21 PRO HA . 30320 1 135 . 1 1 21 21 PRO HB2 H 1 1.99 0.05 . 1 . . . . A 21 PRO HB2 . 30320 1 136 . 1 1 21 21 PRO HB3 H 1 2.35 0.05 . 1 . . . . A 21 PRO HB3 . 30320 1 137 . 1 1 21 21 PRO HG2 H 1 2.08 0.05 . 1 . . . . A 21 PRO HG2 . 30320 1 138 . 1 1 21 21 PRO HG3 H 1 2.05 0.05 . 1 . . . . A 21 PRO HG3 . 30320 1 139 . 1 1 21 21 PRO HD2 H 1 3.86 0.05 . 1 . . . . A 21 PRO HD2 . 30320 1 140 . 1 1 21 21 PRO HD3 H 1 3.68 0.05 . 1 . . . . A 21 PRO HD3 . 30320 1 141 . 1 1 21 21 PRO CA C 13 64.98 0.20 . 1 . . . . A 21 PRO CA . 30320 1 142 . 1 1 21 21 PRO CB C 13 31.96 0.20 . 1 . . . . A 21 PRO CB . 30320 1 143 . 1 1 21 21 PRO CD C 13 50.98 0.20 . 1 . . . . A 21 PRO CD . 30320 1 144 . 1 1 22 22 GLU H H 1 8.72 0.05 . 1 . . . . A 22 GLU H . 30320 1 145 . 1 1 22 22 GLU HA H 1 4.24 0.05 . 1 . . . . A 22 GLU HA . 30320 1 146 . 1 1 22 22 GLU CA C 13 58.70 0.20 . 1 . . . . A 22 GLU CA . 30320 1 147 . 1 1 22 22 GLU CB C 13 28.17 0.20 . 1 . . . . A 22 GLU CB . 30320 1 148 . 1 1 23 23 GLU H H 1 7.89 0.05 . 1 . . . . A 23 GLU H . 30320 1 149 . 1 1 23 23 GLU HA H 1 4.17 0.05 . 1 . . . . A 23 GLU HA . 30320 1 150 . 1 1 23 23 GLU CA C 13 58.09 0.20 . 1 . . . . A 23 GLU CA . 30320 1 151 . 1 1 24 24 ARG H H 1 8.07 0.05 . 1 . . . . A 24 ARG H . 30320 1 152 . 1 1 24 24 ARG HA H 1 3.97 0.05 . 1 . . . . A 24 ARG HA . 30320 1 153 . 1 1 24 24 ARG HB2 H 1 1.80 0.05 . 1 . . . . A 24 ARG HB2 . 30320 1 154 . 1 1 24 24 ARG HB3 H 1 1.93 0.05 . 1 . . . . A 24 ARG HB3 . 30320 1 155 . 1 1 24 24 ARG HG2 H 1 1.56 0.05 . 1 . . . . A 24 ARG HG2 . 30320 1 156 . 1 1 24 24 ARG HG3 H 1 1.71 0.05 . 1 . . . . A 24 ARG HG3 . 30320 1 157 . 1 1 24 24 ARG HD2 H 1 3.12 0.05 . 1 . . . . A 24 ARG HD2 . 30320 1 158 . 1 1 24 24 ARG HD3 H 1 3.19 0.05 . 1 . . . . A 24 ARG HD3 . 30320 1 159 . 1 1 24 24 ARG HE H 1 7.33 0.05 . 1 . . . . A 24 ARG HE . 30320 1 160 . 1 1 24 24 ARG CB C 13 30.08 0.20 . 1 . . . . A 24 ARG CB . 30320 1 161 . 1 1 25 25 ALA H H 1 8.10 0.05 . 1 . . . . A 25 ALA H . 30320 1 162 . 1 1 25 25 ALA HA H 1 4.14 0.05 . 1 . . . . A 25 ALA HA . 30320 1 163 . 1 1 25 25 ALA CA C 13 54.66 0.20 . 1 . . . . A 25 ALA CA . 30320 1 164 . 1 1 25 25 ALA CB C 13 18.38 0.20 . 1 . . . . A 25 ALA CB . 30320 1 165 . 1 1 26 26 GLN H H 1 7.95 0.05 . 1 . . . . A 26 GLN H . 30320 1 166 . 1 1 26 26 GLN HA H 1 4.15 0.05 . 1 . . . . A 26 GLN HA . 30320 1 167 . 1 1 26 26 GLN HG2 H 1 2.41 0.05 . 1 . . . . A 26 GLN HG2 . 30320 1 168 . 1 1 26 26 GLN HG3 H 1 2.50 0.05 . 1 . . . . A 26 GLN HG3 . 30320 1 169 . 1 1 26 26 GLN HE21 H 1 7.46 0.05 . 1 . . . . A 26 GLN HE21 . 30320 1 170 . 1 1 26 26 GLN HE22 H 1 6.82 0.05 . 1 . . . . A 26 GLN HE22 . 30320 1 171 . 1 1 27 27 LEU H H 1 8.16 0.05 . 1 . . . . A 27 LEU H . 30320 1 172 . 1 1 27 27 LEU HA H 1 4.19 0.05 . 1 . . . . A 27 LEU HA . 30320 1 173 . 1 1 27 27 LEU HB2 H 1 1.74 0.05 . 1 . . . . A 27 LEU HB2 . 30320 1 174 . 1 1 27 27 LEU HB3 H 1 1.81 0.05 . 1 . . . . A 27 LEU HB3 . 30320 1 175 . 1 1 27 27 LEU HG H 1 1.54 0.05 . 1 . . . . A 27 LEU HG . 30320 1 176 . 1 1 27 27 LEU HD11 H 1 0.82 0.05 . 2 . . . . A 27 LEU HD11 . 30320 1 177 . 1 1 27 27 LEU HD12 H 1 0.82 0.05 . 2 . . . . A 27 LEU HD12 . 30320 1 178 . 1 1 27 27 LEU HD13 H 1 0.82 0.05 . 2 . . . . A 27 LEU HD13 . 30320 1 179 . 1 1 27 27 LEU HD21 H 1 0.86 0.05 . 2 . . . . A 27 LEU HD21 . 30320 1 180 . 1 1 27 27 LEU HD22 H 1 0.86 0.05 . 2 . . . . A 27 LEU HD22 . 30320 1 181 . 1 1 27 27 LEU HD23 H 1 0.86 0.05 . 2 . . . . A 27 LEU HD23 . 30320 1 182 . 1 1 27 27 LEU CB C 13 42.18 0.20 . 1 . . . . A 27 LEU CB . 30320 1 183 . 1 1 28 28 LEU H H 1 8.28 0.05 . 1 . . . . A 28 LEU H . 30320 1 184 . 1 1 28 28 LEU HA H 1 4.19 0.05 . 1 . . . . A 28 LEU HA . 30320 1 185 . 1 1 28 28 LEU HB2 H 1 1.73 0.05 . 1 . . . . A 28 LEU HB2 . 30320 1 186 . 1 1 28 28 LEU HB3 H 1 1.82 0.05 . 1 . . . . A 28 LEU HB3 . 30320 1 187 . 1 1 28 28 LEU HG H 1 1.54 0.05 . 1 . . . . A 28 LEU HG . 30320 1 188 . 1 1 28 28 LEU HD11 H 1 0.81 0.05 . 2 . . . . A 28 LEU HD11 . 30320 1 189 . 1 1 28 28 LEU HD12 H 1 0.81 0.05 . 2 . . . . A 28 LEU HD12 . 30320 1 190 . 1 1 28 28 LEU HD13 H 1 0.81 0.05 . 2 . . . . A 28 LEU HD13 . 30320 1 191 . 1 1 28 28 LEU HD21 H 1 0.86 0.05 . 2 . . . . A 28 LEU HD21 . 30320 1 192 . 1 1 28 28 LEU HD22 H 1 0.86 0.05 . 2 . . . . A 28 LEU HD22 . 30320 1 193 . 1 1 28 28 LEU HD23 H 1 0.86 0.05 . 2 . . . . A 28 LEU HD23 . 30320 1 194 . 1 1 28 28 LEU CA C 13 57.23 0.20 . 1 . . . . A 28 LEU CA . 30320 1 195 . 1 1 28 28 LEU CB C 13 41.82 0.20 . 1 . . . . A 28 LEU CB . 30320 1 196 . 1 1 29 29 THR H H 1 8.06 0.05 . 1 . . . . A 29 THR H . 30320 1 197 . 1 1 29 29 THR HA H 1 4.32 0.05 . 1 . . . . A 29 THR HA . 30320 1 198 . 1 1 29 29 THR HB H 1 4.09 0.05 . 1 . . . . A 29 THR HB . 30320 1 199 . 1 1 29 29 THR CB C 13 69.30 0.20 . 1 . . . . A 29 THR CB . 30320 1 200 . 1 1 30 30 ALA H H 1 8.13 0.05 . 1 . . . . A 30 ALA H . 30320 1 201 . 1 1 30 30 ALA HA H 1 4.14 0.05 . 1 . . . . A 30 ALA HA . 30320 1 202 . 1 1 30 30 ALA CA C 13 54.84 0.20 . 1 . . . . A 30 ALA CA . 30320 1 203 . 1 1 30 30 ALA CB C 13 18.34 0.20 . 1 . . . . A 30 ALA CB . 30320 1 204 . 1 1 31 31 ALA H H 1 8.43 0.05 . 1 . . . . A 31 ALA H . 30320 1 205 . 1 1 31 31 ALA HA H 1 4.07 0.05 . 1 . . . . A 31 ALA HA . 30320 1 206 . 1 1 31 31 ALA CA C 13 54.71 0.20 . 1 . . . . A 31 ALA CA . 30320 1 207 . 1 1 31 31 ALA CB C 13 18.08 0.20 . 1 . . . . A 31 ALA CB . 30320 1 208 . 1 1 32 32 GLU H H 1 7.89 0.05 . 1 . . . . A 32 GLU H . 30320 1 209 . 1 1 32 32 GLU HA H 1 4.17 0.05 . 1 . . . . A 32 GLU HA . 30320 1 210 . 1 1 32 32 GLU CA C 13 57.75 0.20 . 1 . . . . A 32 GLU CA . 30320 1 211 . 1 1 33 33 LYS H H 1 7.97 0.05 . 1 . . . . A 33 LYS H . 30320 1 212 . 1 1 33 33 LYS HA H 1 4.12 0.05 . 1 . . . . A 33 LYS HA . 30320 1 213 . 1 1 33 33 LYS HB2 H 1 1.86 0.05 . 1 . . . . A 33 LYS HB2 . 30320 1 214 . 1 1 33 33 LYS HB3 H 1 1.90 0.05 . 1 . . . . A 33 LYS HB3 . 30320 1 215 . 1 1 33 33 LYS CB C 13 32.24 0.20 . 1 . . . . A 33 LYS CB . 30320 1 216 . 1 1 33 33 LYS CE C 13 42.18 0.20 . 1 . . . . A 33 LYS CE . 30320 1 217 . 1 1 34 34 ALA H H 1 8.00 0.05 . 1 . . . . A 34 ALA H . 30320 1 218 . 1 1 34 34 ALA HA H 1 4.12 0.05 . 1 . . . . A 34 ALA HA . 30320 1 219 . 1 1 34 34 ALA CA C 13 54.09 0.20 . 1 . . . . A 34 ALA CA . 30320 1 220 . 1 1 34 34 ALA CB C 13 18.16 0.20 . 1 . . . . A 34 ALA CB . 30320 1 221 . 1 1 35 35 ASP H H 1 8.06 0.05 . 1 . . . . A 35 ASP H . 30320 1 222 . 1 1 35 35 ASP HA H 1 4.47 0.05 . 1 . . . . A 35 ASP HA . 30320 1 223 . 1 1 35 35 ASP HB2 H 1 2.77 0.05 . 1 . . . . A 35 ASP HB2 . 30320 1 224 . 1 1 35 35 ASP HB3 H 1 2.98 0.05 . 1 . . . . A 35 ASP HB3 . 30320 1 225 . 1 1 35 35 ASP CA C 13 61.37 0.20 . 1 . . . . A 35 ASP CA . 30320 1 226 . 1 1 35 35 ASP CB C 13 39.58 0.20 . 1 . . . . A 35 ASP CB . 30320 1 227 . 1 1 36 36 GLU H H 1 8.10 0.05 . 1 . . . . A 36 GLU H . 30320 1 228 . 1 1 36 36 GLU HA H 1 4.13 0.05 . 1 . . . . A 36 GLU HA . 30320 1 229 . 1 1 36 36 GLU HG2 H 1 2.47 0.05 . 1 . . . . A 36 GLU HG2 . 30320 1 230 . 1 1 36 36 GLU HG3 H 1 2.60 0.05 . 1 . . . . A 36 GLU HG3 . 30320 1 231 . 1 1 36 36 GLU CA C 13 58.16 0.20 . 1 . . . . A 36 GLU CA . 30320 1 232 . 1 1 36 36 GLU CB C 13 28.14 0.20 . 1 . . . . A 36 GLU CB . 30320 1 233 . 1 1 37 37 LEU H H 1 7.97 0.05 . 1 . . . . A 37 LEU H . 30320 1 234 . 1 1 37 37 LEU HA H 1 4.30 0.05 . 1 . . . . A 37 LEU HA . 30320 1 235 . 1 1 37 37 LEU HB2 H 1 1.73 0.05 . 1 . . . . A 37 LEU HB2 . 30320 1 236 . 1 1 37 37 LEU HB3 H 1 1.76 0.05 . 1 . . . . A 37 LEU HB3 . 30320 1 237 . 1 1 37 37 LEU HG H 1 1.66 0.05 . 1 . . . . A 37 LEU HG . 30320 1 238 . 1 1 37 37 LEU HD11 H 1 0.87 0.05 . 2 . . . . A 37 LEU HD11 . 30320 1 239 . 1 1 37 37 LEU HD12 H 1 0.87 0.05 . 2 . . . . A 37 LEU HD12 . 30320 1 240 . 1 1 37 37 LEU HD13 H 1 0.87 0.05 . 2 . . . . A 37 LEU HD13 . 30320 1 241 . 1 1 37 37 LEU HD21 H 1 0.89 0.05 . 2 . . . . A 37 LEU HD21 . 30320 1 242 . 1 1 37 37 LEU HD22 H 1 0.89 0.05 . 2 . . . . A 37 LEU HD22 . 30320 1 243 . 1 1 37 37 LEU HD23 H 1 0.89 0.05 . 2 . . . . A 37 LEU HD23 . 30320 1 244 . 1 1 37 37 LEU CA C 13 55.38 0.20 . 1 . . . . A 37 LEU CA . 30320 1 245 . 1 1 38 38 GLY H H 1 8.08 0.05 . 1 . . . . A 38 GLY H . 30320 1 246 . 1 1 38 38 GLY HA2 H 1 4.02 0.05 . 1 . . . . A 38 GLY HA2 . 30320 1 247 . 1 1 38 38 GLY HA3 H 1 4.02 0.05 . 1 . . . . A 38 GLY HA3 . 30320 1 248 . 1 1 38 38 GLY CA C 13 45.75 0.20 . 1 . . . . A 38 GLY CA . 30320 1 stop_ save_