data_27420 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27420 _Entry.Title ; Chemical shifts for the de novo mini protein gHH_44 in the reduced state. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-06 _Entry.Accession_date 2018-03-06 _Entry.Last_release_date 2018-03-07 _Entry.Original_release_date 2018-03-07 _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 . _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 Garry Buchko . W. . . 27420 2 Christopher Bahl . . . . 27420 3 David Baker . . . . 27420 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27420 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 27420 '15N chemical shifts' 28 27420 '1H chemical shifts' 163 27420 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 . . 2018-10-26 2018-03-06 update BMRB 'update entry citation' 27420 1 . . 2018-04-11 2018-03-06 original author 'original release' 27420 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27420 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30152054 _Citation.Full_citation . _Citation.Title ; Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide-rich de novo designed peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 27 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1611 _Citation.Page_last 1623 _Citation.Year 2018 _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 Garry Buchko G. W. . . 27420 1 2 Surya Pulavarti . . . . 27420 1 3 Victor Ovchinnikov V. . . . 27420 1 4 Elizabeth Shaw E. A. . . 27420 1 5 Stephen Rettie S. A. . . 27420 1 6 Peter Myler P. J. . . 27420 1 7 Martin Karplus M. . . . 27420 1 8 Thomas Szyperski T. . . . 27420 1 9 David Baker D. . . . 27420 1 10 Christopher Bahl C. D. . . 27420 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cysteine-rich 27420 1 'drug design' 27420 1 'drug discovery' 27420 1 'peptide topology' 27420 1 'structural biology' 27420 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27420 _Assembly.ID 1 _Assembly.Name gHH_44 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 gHH_44 1 $gHH_44 A . yes native no no . . . 27420 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gHH_44 _Entity.Sf_category entity _Entity.Sf_framecode gHH_44 _Entity.Entry_ID 27420 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name gHH_44 _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 ; AEDCERIRKELEKNPNDEIK KKLEKCQA ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 27420 1 2 . GLU . 27420 1 3 . ASP . 27420 1 4 . CYS . 27420 1 5 . GLU . 27420 1 6 . ARG . 27420 1 7 . ILE . 27420 1 8 . ARG . 27420 1 9 . LYS . 27420 1 10 . GLU . 27420 1 11 . LEU . 27420 1 12 . GLU . 27420 1 13 . LYS . 27420 1 14 . ASN . 27420 1 15 . PRO . 27420 1 16 . ASN . 27420 1 17 . ASP . 27420 1 18 . GLU . 27420 1 19 . ILE . 27420 1 20 . LYS . 27420 1 21 . LYS . 27420 1 22 . LYS . 27420 1 23 . LEU . 27420 1 24 . GLU . 27420 1 25 . LYS . 27420 1 26 . CYS . 27420 1 27 . GLN . 27420 1 28 . ALA . 27420 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 . ALA 1 1 27420 1 . GLU 2 2 27420 1 . ASP 3 3 27420 1 . CYS 4 4 27420 1 . GLU 5 5 27420 1 . ARG 6 6 27420 1 . ILE 7 7 27420 1 . ARG 8 8 27420 1 . LYS 9 9 27420 1 . GLU 10 10 27420 1 . LEU 11 11 27420 1 . GLU 12 12 27420 1 . LYS 13 13 27420 1 . ASN 14 14 27420 1 . PRO 15 15 27420 1 . ASN 16 16 27420 1 . ASP 17 17 27420 1 . GLU 18 18 27420 1 . ILE 19 19 27420 1 . LYS 20 20 27420 1 . LYS 21 21 27420 1 . LYS 22 22 27420 1 . LEU 23 23 27420 1 . GLU 24 24 27420 1 . LYS 25 25 27420 1 . CYS 26 26 27420 1 . GLN 27 27 27420 1 . ALA 28 28 27420 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 27420 _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 $gHH_44 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 27420 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 27420 _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 $gHH_44 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCDB368 . . . 27420 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27420 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 gHH_44 '[U-99% 13C; U-99% 15N]' . . 1 $gHH_44 . . 1 . . mM . . . . 27420 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27420 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 27420 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 27420 _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' 25 . mM 27420 1 pH 4.8 . pH 27420 1 pressure 1 . atm 27420 1 temperature 273 . K 27420 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 27420 _Software.ID 1 _Software.Type . _Software.Name Felix _Software.Version 2007 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 27420 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27420 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27420 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 1.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27420 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27420 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27420 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27420 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27420 _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 spectrometer_1 Agilent VXRS . 800 . . . 27420 1 2 spectrometer_2 Agilent VXRS . 600 . . . 27420 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 27420 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27420 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27420 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27420 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27420 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27420 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27420 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27420 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27420 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27420 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27420 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27420 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27420 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27420 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27420 1 2 '2D 1H-13C HSQC aliphatic' . . . 27420 1 3 '3D C(CO)NH' . . . 27420 1 4 '3D HNCACB' . . . 27420 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 $SPARKY . . 27420 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 ALA HA H 1 4.15 0.02 . 1 . . . . . 1 ALA HA . 27420 1 2 . 1 1 1 1 ALA HB1 H 1 1.57 0.02 . 1 . . . . . 1 ALA HB . 27420 1 3 . 1 1 1 1 ALA HB2 H 1 1.57 0.02 . 1 . . . . . 1 ALA HB . 27420 1 4 . 1 1 1 1 ALA HB3 H 1 1.57 0.02 . 1 . . . . . 1 ALA HB . 27420 1 5 . 1 1 1 1 ALA CA C 13 51.7 0.2 . 1 . . . . . 1 ALA CA . 27420 1 6 . 1 1 1 1 ALA CB C 13 19.4 0.2 . 1 . . . . . 1 ALA CB . 27420 1 7 . 1 1 2 2 GLU H H 1 8.80 0.02 . 1 . . . . . 2 GLU H . 27420 1 8 . 1 1 2 2 GLU HA H 1 4.37 0.02 . 1 . . . . . 2 GLU HA . 27420 1 9 . 1 1 2 2 GLU HB2 H 1 2.06 0.02 . 2 . . . . . 2 GLU HB2 . 27420 1 10 . 1 1 2 2 GLU HB3 H 1 1.97 0.02 . 2 . . . . . 2 GLU HB3 . 27420 1 11 . 1 1 2 2 GLU HG2 H 1 2.33 0.02 . 2 . . . . . 2 GLU HG2 . 27420 1 12 . 1 1 2 2 GLU HG3 H 1 2.33 0.02 . 2 . . . . . 2 GLU HG3 . 27420 1 13 . 1 1 2 2 GLU CA C 13 56.1 0.2 . 1 . . . . . 2 GLU CA . 27420 1 14 . 1 1 2 2 GLU CB C 13 30.3 0.2 . 1 . . . . . 2 GLU CB . 27420 1 15 . 1 1 2 2 GLU CG C 13 35.5 0.2 . 1 . . . . . 2 GLU CG . 27420 1 16 . 1 1 2 2 GLU N N 15 120.5 0.2 . 1 . . . . . 2 GLU N . 27420 1 17 . 1 1 3 3 ASP H H 1 8.64 0.02 . 1 . . . . . 3 ASP H . 27420 1 18 . 1 1 3 3 ASP HA H 1 4.37 0.02 . 1 . . . . . 3 ASP HA . 27420 1 19 . 1 1 3 3 ASP HB2 H 1 2.85 0.02 . 2 . . . . . 3 ASP HB2 . 27420 1 20 . 1 1 3 3 ASP HB3 H 1 2.75 0.02 . 2 . . . . . 3 ASP HB3 . 27420 1 21 . 1 1 3 3 ASP CA C 13 56.1 0.2 . 1 . . . . . 3 ASP CA . 27420 1 22 . 1 1 3 3 ASP CB C 13 40.7 0.2 . 1 . . . . . 3 ASP CB . 27420 1 23 . 1 1 3 3 ASP N N 15 121.6 0.2 . 1 . . . . . 3 ASP N . 27420 1 24 . 1 1 4 4 CYS H H 1 8.63 0.02 . 1 . . . . . 4 CYS H . 27420 1 25 . 1 1 4 4 CYS HA H 1 4.45 0.02 . 1 . . . . . 4 CYS HA . 27420 1 26 . 1 1 4 4 CYS HB2 H 1 3.13 0.02 . 2 . . . . . 4 CYS HB2 . 27420 1 27 . 1 1 4 4 CYS HB3 H 1 3.00 0.02 . 2 . . . . . 4 CYS HB3 . 27420 1 28 . 1 1 4 4 CYS CA C 13 57.1 0.2 . 1 . . . . . 4 CYS CA . 27420 1 29 . 1 1 4 4 CYS CB C 13 39.2 0.2 . 1 . . . . . 4 CYS CB . 27420 1 30 . 1 1 4 4 CYS N N 15 120.2 0.2 . 1 . . . . . 4 CYS N . 27420 1 31 . 1 1 5 5 GLU H H 1 8.45 0.02 . 1 . . . . . 5 GLU H . 27420 1 32 . 1 1 5 5 GLU HA H 1 4.11 0.02 . 1 . . . . . 5 GLU HA . 27420 1 33 . 1 1 5 5 GLU HB2 H 1 2.14 0.02 . 2 . . . . . 5 GLU HB2 . 27420 1 34 . 1 1 5 5 GLU HB3 H 1 2.07 0.02 . 2 . . . . . 5 GLU HB3 . 27420 1 35 . 1 1 5 5 GLU HG2 H 1 2.36 0.02 . 2 . . . . . 5 GLU HG2 . 27420 1 36 . 1 1 5 5 GLU HG3 H 1 2.36 0.02 . 2 . . . . . 5 GLU HG3 . 27420 1 37 . 1 1 5 5 GLU CB C 13 28.6 0.2 . 1 . . . . . 5 GLU CB . 27420 1 38 . 1 1 5 5 GLU CG C 13 35.1 0.2 . 1 . . . . . 5 GLU CG . 27420 1 39 . 1 1 5 5 GLU N N 15 120.5 0.2 . 1 . . . . . 5 GLU N . 27420 1 40 . 1 1 6 6 ARG H H 1 7.90 0.02 . 1 . . . . . 6 ARG H . 27420 1 41 . 1 1 6 6 ARG HA H 1 4.04 0.02 . 1 . . . . . 6 ARG HA . 27420 1 42 . 1 1 6 6 ARG HB2 H 1 1.92 0.02 . 2 . . . . . 6 ARG HB2 . 27420 1 43 . 1 1 6 6 ARG HB3 H 1 1.92 0.02 . 2 . . . . . 6 ARG HB3 . 27420 1 44 . 1 1 6 6 ARG HG2 H 1 1.73 0.02 . 2 . . . . . 6 ARG HG2 . 27420 1 45 . 1 1 6 6 ARG HG3 H 1 1.62 0.02 . 2 . . . . . 6 ARG HG3 . 27420 1 46 . 1 1 6 6 ARG HD2 H 1 3.24 0.02 . 2 . . . . . 6 ARG HD2 . 27420 1 47 . 1 1 6 6 ARG HD3 H 1 3.24 0.02 . 2 . . . . . 6 ARG HD3 . 27420 1 48 . 1 1 6 6 ARG CA C 13 59.1 0.2 . 1 . . . . . 6 ARG CA . 27420 1 49 . 1 1 6 6 ARG CB C 13 29.8 0.2 . 1 . . . . . 6 ARG CB . 27420 1 50 . 1 1 6 6 ARG CG C 13 27.4 0.2 . 1 . . . . . 6 ARG CG . 27420 1 51 . 1 1 6 6 ARG CD C 13 43.3 0.2 . 1 . . . . . 6 ARG CD . 27420 1 52 . 1 1 6 6 ARG N N 15 119.4 0.2 . 1 . . . . . 6 ARG N . 27420 1 53 . 1 1 7 7 ILE H H 1 7.66 0.02 . 1 . . . . . 7 ILE H . 27420 1 54 . 1 1 7 7 ILE HA H 1 3.78 0.02 . 1 . . . . . 7 ILE HA . 27420 1 55 . 1 1 7 7 ILE HB H 1 1.91 0.02 . 1 . . . . . 7 ILE HB . 27420 1 56 . 1 1 7 7 ILE HG12 H 1 1.71 0.02 . 2 . . . . . 7 ILE HG12 . 27420 1 57 . 1 1 7 7 ILE HG13 H 1 1.08 0.02 . 2 . . . . . 7 ILE HG13 . 27420 1 58 . 1 1 7 7 ILE HG21 H 1 0.87 0.02 . 1 . . . . . 7 ILE HG2 . 27420 1 59 . 1 1 7 7 ILE HG22 H 1 0.87 0.02 . 1 . . . . . 7 ILE HG2 . 27420 1 60 . 1 1 7 7 ILE HG23 H 1 0.87 0.02 . 1 . . . . . 7 ILE HG2 . 27420 1 61 . 1 1 7 7 ILE HD11 H 1 0.83 0.02 . 1 . . . . . 7 ILE HD1 . 27420 1 62 . 1 1 7 7 ILE HD12 H 1 0.83 0.02 . 1 . . . . . 7 ILE HD1 . 27420 1 63 . 1 1 7 7 ILE HD13 H 1 0.83 0.02 . 1 . . . . . 7 ILE HD1 . 27420 1 64 . 1 1 7 7 ILE CA C 13 64.2 0.2 . 1 . . . . . 7 ILE CA . 27420 1 65 . 1 1 7 7 ILE CB C 13 37.7 0.2 . 1 . . . . . 7 ILE CB . 27420 1 66 . 1 1 7 7 ILE CG1 C 13 28.4 0.2 . 1 . . . . . 7 ILE CG1 . 27420 1 67 . 1 1 7 7 ILE CG2 C 13 18.6 0.2 . 1 . . . . . 7 ILE CG2 . 27420 1 68 . 1 1 7 7 ILE CD1 C 13 13.7 0.2 . 1 . . . . . 7 ILE CD1 . 27420 1 69 . 1 1 7 7 ILE N N 15 119.2 0.2 . 1 . . . . . 7 ILE N . 27420 1 70 . 1 1 8 8 ARG H H 1 8.19 0.02 . 1 . . . . . 8 ARG H . 27420 1 71 . 1 1 8 8 ARG HA H 1 3.86 0.02 . 1 . . . . . 8 ARG HA . 27420 1 72 . 1 1 8 8 ARG HB2 H 1 1.91 0.02 . 2 . . . . . 8 ARG HB2 . 27420 1 73 . 1 1 8 8 ARG HB3 H 1 1.91 0.02 . 2 . . . . . 8 ARG HB3 . 27420 1 74 . 1 1 8 8 ARG HG2 H 1 1.74 0.02 . 2 . . . . . 8 ARG HG2 . 27420 1 75 . 1 1 8 8 ARG HG3 H 1 1.58 0.02 . 2 . . . . . 8 ARG HG3 . 27420 1 76 . 1 1 8 8 ARG HD2 H 1 3.22 0.02 . 2 . . . . . 8 ARG HD2 . 27420 1 77 . 1 1 8 8 ARG HD3 H 1 3.22 0.02 . 2 . . . . . 8 ARG HD3 . 27420 1 78 . 1 1 8 8 ARG CA C 13 60.1 0.2 . 1 . . . . . 8 ARG CA . 27420 1 79 . 1 1 8 8 ARG CB C 13 29.9 0.2 . 1 . . . . . 8 ARG CB . 27420 1 80 . 1 1 8 8 ARG CG C 13 28.3 0.2 . 1 . . . . . 8 ARG CG . 27420 1 81 . 1 1 8 8 ARG CD C 13 43.1 0.2 . 1 . . . . . 8 ARG CD . 27420 1 82 . 1 1 8 8 ARG N N 15 119.9 0.2 . 1 . . . . . 8 ARG N . 27420 1 83 . 1 1 9 9 LYS H H 1 7.93 0.02 . 1 . . . . . 9 LYS H . 27420 1 84 . 1 1 9 9 LYS HA H 1 4.08 0.02 . 1 . . . . . 9 LYS HA . 27420 1 85 . 1 1 9 9 LYS N N 15 117.9 0.2 . 1 . . . . . 9 LYS N . 27420 1 86 . 1 1 10 10 GLU H H 1 7.92 0.02 . 1 . . . . . 10 GLU H . 27420 1 87 . 1 1 10 10 GLU HA H 1 4.09 0.02 . 1 . . . . . 10 GLU HA . 27420 1 88 . 1 1 10 10 GLU HB2 H 1 2.66 0.02 . 2 . . . . . 10 GLU HB2 . 27420 1 89 . 1 1 10 10 GLU HB3 H 1 2.14 0.02 . 2 . . . . . 10 GLU HB3 . 27420 1 90 . 1 1 10 10 GLU HG2 H 1 2.51 0.02 . 2 . . . . . 10 GLU HG2 . 27420 1 91 . 1 1 10 10 GLU HG3 H 1 2.35 0.02 . 2 . . . . . 10 GLU HG3 . 27420 1 92 . 1 1 10 10 GLU CB C 13 28.8 0.2 . 1 . . . . . 10 GLU CB . 27420 1 93 . 1 1 10 10 GLU CG C 13 35.3 0.2 . 1 . . . . . 10 GLU CG . 27420 1 94 . 1 1 10 10 GLU N N 15 120.3 0.2 . 1 . . . . . 10 GLU N . 27420 1 95 . 1 1 11 11 LEU HA H 1 4.02 0.02 . 1 . . . . . 11 LEU HA . 27420 1 96 . 1 1 11 11 LEU HB2 H 1 1.87 0.02 . 2 . . . . . 11 LEU HB2 . 27420 1 97 . 1 1 11 11 LEU HB3 H 1 1.60 0.02 . 2 . . . . . 11 LEU HB3 . 27420 1 98 . 1 1 11 11 LEU HG H 1 1.68 0.02 . 1 . . . . . 11 LEU HG . 27420 1 99 . 1 1 11 11 LEU HD11 H 1 0.95 0.02 . 2 . . . . . 11 LEU HD1 . 27420 1 100 . 1 1 11 11 LEU HD12 H 1 0.95 0.02 . 2 . . . . . 11 LEU HD1 . 27420 1 101 . 1 1 11 11 LEU HD13 H 1 0.95 0.02 . 2 . . . . . 11 LEU HD1 . 27420 1 102 . 1 1 11 11 LEU HD21 H 1 0.92 0.02 . 2 . . . . . 11 LEU HD2 . 27420 1 103 . 1 1 11 11 LEU HD22 H 1 0.92 0.02 . 2 . . . . . 11 LEU HD2 . 27420 1 104 . 1 1 11 11 LEU HD23 H 1 0.92 0.02 . 2 . . . . . 11 LEU HD2 . 27420 1 105 . 1 1 11 11 LEU CA C 13 56.9 0.2 . 1 . . . . . 11 LEU CA . 27420 1 106 . 1 1 11 11 LEU CB C 13 41.8 0.2 . 1 . . . . . 11 LEU CB . 27420 1 107 . 1 1 11 11 LEU CG C 13 26.8 0.2 . 1 . . . . . 11 LEU CG . 27420 1 108 . 1 1 11 11 LEU CD1 C 13 25.4 0.2 . 2 . . . . . 11 LEU CD1 . 27420 1 109 . 1 1 11 11 LEU CD2 C 13 25.6 0.2 . 2 . . . . . 11 LEU CD2 . 27420 1 110 . 1 1 12 12 GLU H H 1 7.67 0.02 . 1 . . . . . 12 GLU H . 27420 1 111 . 1 1 12 12 GLU HA H 1 3.98 0.02 . 1 . . . . . 12 GLU HA . 27420 1 112 . 1 1 12 12 GLU HB2 H 1 2.10 0.02 . 2 . . . . . 12 GLU HB2 . 27420 1 113 . 1 1 12 12 GLU HB3 H 1 2.10 0.02 . 2 . . . . . 12 GLU HB3 . 27420 1 114 . 1 1 12 12 GLU HG2 H 1 2.51 0.02 . 2 . . . . . 12 GLU HG2 . 27420 1 115 . 1 1 12 12 GLU HG3 H 1 2.31 0.02 . 2 . . . . . 12 GLU HG3 . 27420 1 116 . 1 1 12 12 GLU CA C 13 58.2 0.2 . 1 . . . . . 12 GLU CA . 27420 1 117 . 1 1 12 12 GLU CB C 13 29.4 0.2 . 1 . . . . . 12 GLU CB . 27420 1 118 . 1 1 12 12 GLU CG C 13 35.6 0.2 . 1 . . . . . 12 GLU CG . 27420 1 119 . 1 1 12 12 GLU N N 15 116.2 0.2 . 1 . . . . . 12 GLU N . 27420 1 120 . 1 1 13 13 LYS H H 1 7.38 0.02 . 1 . . . . . 13 LYS H . 27420 1 121 . 1 1 13 13 LYS HA H 1 4.26 0.02 . 1 . . . . . 13 LYS HA . 27420 1 122 . 1 1 13 13 LYS HB2 H 1 1.89 0.02 . 2 . . . . . 13 LYS HB2 . 27420 1 123 . 1 1 13 13 LYS HB3 H 1 1.84 0.02 . 2 . . . . . 13 LYS HB3 . 27420 1 124 . 1 1 13 13 LYS HG2 H 1 1.53 0.02 . 2 . . . . . 13 LYS HG2 . 27420 1 125 . 1 1 13 13 LYS HG3 H 1 1.47 0.02 . 2 . . . . . 13 LYS HG3 . 27420 1 126 . 1 1 13 13 LYS CA C 13 57.1 0.2 . 1 . . . . . 13 LYS CA . 27420 1 127 . 1 1 13 13 LYS CB C 13 33.3 0.2 . 1 . . . . . 13 LYS CB . 27420 1 128 . 1 1 13 13 LYS CG C 13 24.8 0.2 . 1 . . . . . 13 LYS CG . 27420 1 129 . 1 1 13 13 LYS N N 15 116.4 0.2 . 1 . . . . . 13 LYS N . 27420 1 130 . 1 1 14 14 ASN H H 1 8.01 0.02 . 1 . . . . . 14 ASN H . 27420 1 131 . 1 1 14 14 ASN HA H 1 5.05 0.02 . 1 . . . . . 14 ASN HA . 27420 1 132 . 1 1 14 14 ASN HB2 H 1 2.83 0.02 . 2 . . . . . 14 ASN HB2 . 27420 1 133 . 1 1 14 14 ASN HB3 H 1 2.67 0.02 . 2 . . . . . 14 ASN HB3 . 27420 1 134 . 1 1 14 14 ASN HD21 H 1 6.92 0.02 . 2 . . . . . 14 ASN HD21 . 27420 1 135 . 1 1 14 14 ASN HD22 H 1 7.71 0.02 . 2 . . . . . 14 ASN HD22 . 27420 1 136 . 1 1 14 14 ASN CA C 13 51.1 0.2 . 1 . . . . . 14 ASN CA . 27420 1 137 . 1 1 14 14 ASN CB C 13 39.3 0.2 . 1 . . . . . 14 ASN CB . 27420 1 138 . 1 1 14 14 ASN N N 15 115.6 0.2 . 1 . . . . . 14 ASN N . 27420 1 139 . 1 1 14 14 ASN ND2 N 15 112.4 0.2 . 1 . . . . . 14 ASN ND2 . 27420 1 140 . 1 1 15 15 PRO HA H 1 4.46 0.02 . 1 . . . . . 15 PRO HA . 27420 1 141 . 1 1 15 15 PRO HB2 H 1 2.27 0.02 . 2 . . . . . 15 PRO HB2 . 27420 1 142 . 1 1 15 15 PRO HB3 H 1 2.01 0.02 . 2 . . . . . 15 PRO HB3 . 27420 1 143 . 1 1 15 15 PRO HG2 H 1 2.06 0.02 . 2 . . . . . 15 PRO HG2 . 27420 1 144 . 1 1 15 15 PRO HG3 H 1 2.05 0.02 . 2 . . . . . 15 PRO HG3 . 27420 1 145 . 1 1 15 15 PRO HD2 H 1 3.69 0.02 . 2 . . . . . 15 PRO HD2 . 27420 1 146 . 1 1 15 15 PRO HD3 H 1 3.49 0.02 . 2 . . . . . 15 PRO HD3 . 27420 1 147 . 1 1 15 15 PRO CA C 13 63.7 0.2 . 1 . . . . . 15 PRO CA . 27420 1 148 . 1 1 15 15 PRO CB C 13 31.1 0.2 . 1 . . . . . 15 PRO CB . 27420 1 149 . 1 1 15 15 PRO CG C 13 27.3 0.2 . 1 . . . . . 15 PRO CG . 27420 1 150 . 1 1 15 15 PRO CD C 13 49.9 0.2 . 1 . . . . . 15 PRO CD . 27420 1 151 . 1 1 16 16 ASN H H 1 8.64 0.02 . 1 . . . . . 16 ASN H . 27420 1 152 . 1 1 16 16 ASN HA H 1 4.72 0.02 . 1 . . . . . 16 ASN HA . 27420 1 153 . 1 1 16 16 ASN HB2 H 1 2.98 0.02 . 2 . . . . . 16 ASN HB2 . 27420 1 154 . 1 1 16 16 ASN HB3 H 1 2.90 0.02 . 2 . . . . . 16 ASN HB3 . 27420 1 155 . 1 1 16 16 ASN HD21 H 1 7.61 0.02 . 2 . . . . . 16 ASN HD21 . 27420 1 156 . 1 1 16 16 ASN HD22 H 1 6.97 0.02 . 2 . . . . . 16 ASN HD22 . 27420 1 157 . 1 1 16 16 ASN CA C 13 53.0 0.2 . 1 . . . . . 16 ASN CA . 27420 1 158 . 1 1 16 16 ASN CB C 13 39.8 0.2 . 1 . . . . . 16 ASN CB . 27420 1 159 . 1 1 16 16 ASN N N 15 121.6 0.2 . 1 . . . . . 16 ASN N . 27420 1 160 . 1 1 16 16 ASN ND2 N 15 113.8 0.2 . 1 . . . . . 16 ASN ND2 . 27420 1 161 . 1 1 17 17 ASP H H 1 8.72 0.02 . 1 . . . . . 17 ASP H . 27420 1 162 . 1 1 17 17 ASP HA H 1 4.40 0.02 . 1 . . . . . 17 ASP HA . 27420 1 163 . 1 1 17 17 ASP HB2 H 1 2.68 0.02 . 2 . . . . . 17 ASP HB2 . 27420 1 164 . 1 1 17 17 ASP HB3 H 1 2.68 0.02 . 2 . . . . . 17 ASP HB3 . 27420 1 165 . 1 1 17 17 ASP CA C 13 57.1 0.2 . 1 . . . . . 17 ASP CA . 27420 1 166 . 1 1 17 17 ASP CB C 13 40.9 0.2 . 1 . . . . . 17 ASP CB . 27420 1 167 . 1 1 17 17 ASP N N 15 120.9 0.2 . 1 . . . . . 17 ASP N . 27420 1 168 . 1 1 18 18 GLU H H 1 8.41 0.02 . 1 . . . . . 18 GLU H . 27420 1 169 . 1 1 18 18 GLU HA H 1 4.10 0.02 . 1 . . . . . 18 GLU HA . 27420 1 170 . 1 1 18 18 GLU N N 15 120.6 0.2 . 1 . . . . . 18 GLU N . 27420 1 171 . 1 1 19 19 ILE H H 1 8.25 0.02 . 1 . . . . . 19 ILE H . 27420 1 172 . 1 1 19 19 ILE HA H 1 3.86 0.02 . 1 . . . . . 19 ILE HA . 27420 1 173 . 1 1 19 19 ILE HB H 1 1.94 0.02 . 1 . . . . . 19 ILE HB . 27420 1 174 . 1 1 19 19 ILE HG12 H 1 1.64 0.02 . 2 . . . . . 19 ILE HG12 . 27420 1 175 . 1 1 19 19 ILE HG13 H 1 1.28 0.02 . 2 . . . . . 19 ILE HG13 . 27420 1 176 . 1 1 19 19 ILE HG21 H 1 0.96 0.02 . 1 . . . . . 19 ILE HG2 . 27420 1 177 . 1 1 19 19 ILE HG22 H 1 0.96 0.02 . 1 . . . . . 19 ILE HG2 . 27420 1 178 . 1 1 19 19 ILE HG23 H 1 0.96 0.02 . 1 . . . . . 19 ILE HG2 . 27420 1 179 . 1 1 19 19 ILE HD11 H 1 0.89 0.02 . 1 . . . . . 19 ILE HD1 . 27420 1 180 . 1 1 19 19 ILE HD12 H 1 0.89 0.02 . 1 . . . . . 19 ILE HD1 . 27420 1 181 . 1 1 19 19 ILE HD13 H 1 0.89 0.02 . 1 . . . . . 19 ILE HD1 . 27420 1 182 . 1 1 19 19 ILE CA C 13 63.2 0.2 . 1 . . . . . 19 ILE CA . 27420 1 183 . 1 1 19 19 ILE CB C 13 37.1 0.2 . 1 . . . . . 19 ILE CB . 27420 1 184 . 1 1 19 19 ILE CG1 C 13 28.5 0.2 . 1 . . . . . 19 ILE CG1 . 27420 1 185 . 1 1 19 19 ILE CG2 C 13 18.7 0.2 . 1 . . . . . 19 ILE CG2 . 27420 1 186 . 1 1 19 19 ILE CD1 C 13 12.6 0.2 . 1 . . . . . 19 ILE CD1 . 27420 1 187 . 1 1 19 19 ILE N N 15 120.4 0.2 . 1 . . . . . 19 ILE N . 27420 1 188 . 1 1 20 20 LYS H H 1 7.94 0.02 . 1 . . . . . 20 LYS H . 27420 1 189 . 1 1 20 20 LYS HA H 1 3.90 0.02 . 1 . . . . . 20 LYS HA . 27420 1 190 . 1 1 20 20 LYS HB2 H 1 1.95 0.02 . 2 . . . . . 20 LYS HB2 . 27420 1 191 . 1 1 20 20 LYS HB3 H 1 1.91 0.02 . 2 . . . . . 20 LYS HB3 . 27420 1 192 . 1 1 20 20 LYS CA C 13 60.0 0.2 . 1 . . . . . 20 LYS CA . 27420 1 193 . 1 1 20 20 LYS CB C 13 32.5 0.2 . 1 . . . . . 20 LYS CB . 27420 1 194 . 1 1 20 20 LYS N N 15 121.1 0.2 . 1 . . . . . 20 LYS N . 27420 1 195 . 1 1 21 21 LYS H H 1 8.87 0.02 . 1 . . . . . 21 LYS H . 27420 1 196 . 1 1 21 21 LYS HA H 1 4.11 0.02 . 1 . . . . . 21 LYS HA . 27420 1 197 . 1 1 21 21 LYS CA C 13 58.8 0.2 . 1 . . . . . 21 LYS CA . 27420 1 198 . 1 1 21 21 LYS CB C 13 32.0 0.2 . 1 . . . . . 21 LYS CB . 27420 1 199 . 1 1 21 21 LYS N N 15 118.5 0.2 . 1 . . . . . 21 LYS N . 27420 1 200 . 1 1 22 22 LYS H H 1 7.77 0.02 . 1 . . . . . 22 LYS H . 27420 1 201 . 1 1 22 22 LYS HA H 1 4.06 0.02 . 1 . . . . . 22 LYS HA . 27420 1 202 . 1 1 22 22 LYS HB2 H 1 2.04 0.02 . 2 . . . . . 22 LYS HB2 . 27420 1 203 . 1 1 22 22 LYS HB3 H 1 1.89 0.02 . 2 . . . . . 22 LYS HB3 . 27420 1 204 . 1 1 22 22 LYS CB C 13 32.6 0.2 . 1 . . . . . 22 LYS CB . 27420 1 205 . 1 1 22 22 LYS N N 15 119.4 0.2 . 1 . . . . . 22 LYS N . 27420 1 206 . 1 1 23 23 LEU H H 1 8.18 0.02 . 1 . . . . . 23 LEU H . 27420 1 207 . 1 1 23 23 LEU HA H 1 4.08 0.02 . 1 . . . . . 23 LEU HA . 27420 1 208 . 1 1 23 23 LEU HB2 H 1 1.94 0.02 . 2 . . . . . 23 LEU HB2 . 27420 1 209 . 1 1 23 23 LEU HB3 H 1 1.54 0.02 . 2 . . . . . 23 LEU HB3 . 27420 1 210 . 1 1 23 23 LEU HG H 1 1.65 0.02 . 1 . . . . . 23 LEU HG . 27420 1 211 . 1 1 23 23 LEU HD11 H 1 0.92 0.02 . 2 . . . . . 23 LEU HD1 . 27420 1 212 . 1 1 23 23 LEU HD12 H 1 0.92 0.02 . 2 . . . . . 23 LEU HD1 . 27420 1 213 . 1 1 23 23 LEU HD13 H 1 0.92 0.02 . 2 . . . . . 23 LEU HD1 . 27420 1 214 . 1 1 23 23 LEU HD21 H 1 0.89 0.02 . 2 . . . . . 23 LEU HD2 . 27420 1 215 . 1 1 23 23 LEU HD22 H 1 0.89 0.02 . 2 . . . . . 23 LEU HD2 . 27420 1 216 . 1 1 23 23 LEU HD23 H 1 0.89 0.02 . 2 . . . . . 23 LEU HD2 . 27420 1 217 . 1 1 23 23 LEU CA C 13 57.2 0.2 . 1 . . . . . 23 LEU CA . 27420 1 218 . 1 1 23 23 LEU CB C 13 41.3 0.2 . 1 . . . . . 23 LEU CB . 27420 1 219 . 1 1 23 23 LEU CG C 13 26.7 0.2 . 1 . . . . . 23 LEU CG . 27420 1 220 . 1 1 23 23 LEU CD1 C 13 24.6 0.2 . 2 . . . . . 23 LEU CD1 . 27420 1 221 . 1 1 23 23 LEU CD2 C 13 25.7 0.2 . 2 . . . . . 23 LEU CD2 . 27420 1 222 . 1 1 23 23 LEU N N 15 120.5 0.2 . 1 . . . . . 23 LEU N . 27420 1 223 . 1 1 24 24 GLU H H 1 7.96 0.02 . 1 . . . . . 24 GLU H . 27420 1 224 . 1 1 24 24 GLU HA H 1 4.08 0.02 . 1 . . . . . 24 GLU HA . 27420 1 225 . 1 1 24 24 GLU N N 15 118.7 0.2 . 1 . . . . . 24 GLU N . 27420 1 226 . 1 1 25 25 LYS H H 1 7.66 0.02 . 1 . . . . . 25 LYS H . 27420 1 227 . 1 1 25 25 LYS HA H 1 4.32 0.02 . 1 . . . . . 25 LYS HA . 27420 1 228 . 1 1 25 25 LYS HB2 H 1 1.99 0.02 . 2 . . . . . 25 LYS HB2 . 27420 1 229 . 1 1 25 25 LYS HB3 H 1 1.84 0.02 . 2 . . . . . 25 LYS HB3 . 27420 1 230 . 1 1 25 25 LYS HG2 H 1 1.54 0.02 . 2 . . . . . 25 LYS HG2 . 27420 1 231 . 1 1 25 25 LYS HG3 H 1 1.47 0.02 . 2 . . . . . 25 LYS HG3 . 27420 1 232 . 1 1 25 25 LYS CA C 13 56.7 0.2 . 1 . . . . . 25 LYS CA . 27420 1 233 . 1 1 25 25 LYS CB C 13 32.3 0.2 . 1 . . . . . 25 LYS CB . 27420 1 234 . 1 1 25 25 LYS CG C 13 24.9 0.2 . 1 . . . . . 25 LYS CG . 27420 1 235 . 1 1 25 25 LYS N N 15 116.6 0.2 . 1 . . . . . 25 LYS N . 27420 1 236 . 1 1 26 26 CYS H H 1 7.83 0.02 . 1 . . . . . 26 CYS H . 27420 1 237 . 1 1 26 26 CYS HA H 1 4.50 0.02 . 1 . . . . . 26 CYS HA . 27420 1 238 . 1 1 26 26 CYS HB2 H 1 3.30 0.02 . 2 . . . . . 26 CYS HB2 . 27420 1 239 . 1 1 26 26 CYS HB3 H 1 3.18 0.02 . 2 . . . . . 26 CYS HB3 . 27420 1 240 . 1 1 26 26 CYS CA C 13 57.8 0.2 . 1 . . . . . 26 CYS CA . 27420 1 241 . 1 1 26 26 CYS CB C 13 41.6 0.2 . 1 . . . . . 26 CYS CB . 27420 1 242 . 1 1 26 26 CYS N N 15 118.9 0.2 . 1 . . . . . 26 CYS N . 27420 1 243 . 1 1 27 27 GLN H H 1 8.26 0.02 . 1 . . . . . 27 GLN H . 27420 1 244 . 1 1 27 27 GLN HA H 1 4.37 0.02 . 1 . . . . . 27 GLN HA . 27420 1 245 . 1 1 27 27 GLN HB2 H 1 2.17 0.02 . 2 . . . . . 27 GLN HB2 . 27420 1 246 . 1 1 27 27 GLN HB3 H 1 2.04 0.02 . 2 . . . . . 27 GLN HB3 . 27420 1 247 . 1 1 27 27 GLN HG2 H 1 2.47 0.02 . 2 . . . . . 27 GLN HG2 . 27420 1 248 . 1 1 27 27 GLN HG3 H 1 2.40 0.02 . 2 . . . . . 27 GLN HG3 . 27420 1 249 . 1 1 27 27 GLN HE21 H 1 7.56 0.02 . 2 . . . . . 27 GLN HE21 . 27420 1 250 . 1 1 27 27 GLN HE22 H 1 6.87 0.02 . 2 . . . . . 27 GLN HE22 . 27420 1 251 . 1 1 27 27 GLN CA C 13 55.9 0.2 . 1 . . . . . 27 GLN CA . 27420 1 252 . 1 1 27 27 GLN CB C 13 29.7 0.2 . 1 . . . . . 27 GLN CB . 27420 1 253 . 1 1 27 27 GLN CG C 13 34.1 0.2 . 1 . . . . . 27 GLN CG . 27420 1 254 . 1 1 27 27 GLN N N 15 120.4 0.2 . 1 . . . . . 27 GLN N . 27420 1 255 . 1 1 27 27 GLN NE2 N 15 111.8 0.2 . 1 . . . . . 27 GLN NE2 . 27420 1 256 . 1 1 28 28 ALA H H 1 7.90 0.02 . 1 . . . . . 28 ALA H . 27420 1 257 . 1 1 28 28 ALA HA H 1 4.14 0.02 . 1 . . . . . 28 ALA HA . 27420 1 258 . 1 1 28 28 ALA HB1 H 1 1.40 0.02 . 1 . . . . . 28 ALA HB . 27420 1 259 . 1 1 28 28 ALA HB2 H 1 1.40 0.02 . 1 . . . . . 28 ALA HB . 27420 1 260 . 1 1 28 28 ALA HB3 H 1 1.40 0.02 . 1 . . . . . 28 ALA HB . 27420 1 261 . 1 1 28 28 ALA CA C 13 53.9 0.2 . 1 . . . . . 28 ALA CA . 27420 1 262 . 1 1 28 28 ALA CB C 13 19.7 0.2 . 1 . . . . . 28 ALA CB . 27420 1 263 . 1 1 28 28 ALA N N 15 130.5 0.2 . 1 . . . . . 28 ALA N . 27420 1 stop_ save_