data_30240 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30240 _Entry.Title ; Solution structure of the de novo mini protein HHH_rd1_0142 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-31 _Entry.Accession_date 2017-01-31 _Entry.Last_release_date 2017-04-24 _Entry.Original_release_date 2017-04-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 S. Houliston S. . . . 30240 2 G. Rocklin G. J. . . 30240 3 A. Lemak A. . . . 30240 4 L. Carter L. . . . 30240 5 T. Chidyausiku T. M. . . 30240 6 D. Baker D. . . . 30240 7 C. Arrowsmith C. H. . . 30240 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID all-alpha . 30240 'de novo design' . 30240 helix-helix-helix . 30240 'mini protein' . 30240 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30240 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 168 30240 '15N chemical shifts' 40 30240 '1H chemical shifts' 280 30240 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 . . 2017-07-20 . original BMRB . 30240 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30241 'de novo mini protein EEHEE_rd3_1049' 30240 BMRB 30242 'de novo mini protein EHEE_rd1_0284' 30240 PDB 5UOI 'BMRB Entry Tracking System' 30240 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30240 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/science.aan0693 _Citation.PubMed_ID 28706065 _Citation.Full_citation . _Citation.Title ; Global analysis of protein folding using massively parallel design, synthesis, and testing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 357 _Citation.Journal_issue 6347 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 168 _Citation.Page_last 175 _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 Gabriel Rocklin G. J. . . 30240 1 2 Tamuka Chidyausiku T. M. . . 30240 1 3 Inna Goreshnik I. . . . 30240 1 4 Alex Ford A. . . . 30240 1 5 Scott Houliston S. . . . 30240 1 6 Alexander Lemak A. . . . 30240 1 7 Lauren Carter L. . . . 30240 1 8 Rashmi Ravichandran R. . . . 30240 1 9 Vikram Mulligan V. K. . . 30240 1 10 Aaron Chevalier A. . . . 30240 1 11 Cheryl Arrowsmith C. H. . . 30240 1 12 David Baker D. . . . 30240 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30240 _Assembly.ID 1 _Assembly.Name HHH_rd1_0142 _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 . . . . . . 30240 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30240 _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 ; RKWEEIAERLREEFNINPEE AREAVEKAGGNEEEARRIVK KRL ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5190.805 _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 . ARG . 30240 1 2 . LYS . 30240 1 3 . TRP . 30240 1 4 . GLU . 30240 1 5 . GLU . 30240 1 6 . ILE . 30240 1 7 . ALA . 30240 1 8 . GLU . 30240 1 9 . ARG . 30240 1 10 . LEU . 30240 1 11 . ARG . 30240 1 12 . GLU . 30240 1 13 . GLU . 30240 1 14 . PHE . 30240 1 15 . ASN . 30240 1 16 . ILE . 30240 1 17 . ASN . 30240 1 18 . PRO . 30240 1 19 . GLU . 30240 1 20 . GLU . 30240 1 21 . ALA . 30240 1 22 . ARG . 30240 1 23 . GLU . 30240 1 24 . ALA . 30240 1 25 . VAL . 30240 1 26 . GLU . 30240 1 27 . LYS . 30240 1 28 . ALA . 30240 1 29 . GLY . 30240 1 30 . GLY . 30240 1 31 . ASN . 30240 1 32 . GLU . 30240 1 33 . GLU . 30240 1 34 . GLU . 30240 1 35 . ALA . 30240 1 36 . ARG . 30240 1 37 . ARG . 30240 1 38 . ILE . 30240 1 39 . VAL . 30240 1 40 . LYS . 30240 1 41 . LYS . 30240 1 42 . ARG . 30240 1 43 . LEU . 30240 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 . ARG 1 1 30240 1 . LYS 2 2 30240 1 . TRP 3 3 30240 1 . GLU 4 4 30240 1 . GLU 5 5 30240 1 . ILE 6 6 30240 1 . ALA 7 7 30240 1 . GLU 8 8 30240 1 . ARG 9 9 30240 1 . LEU 10 10 30240 1 . ARG 11 11 30240 1 . GLU 12 12 30240 1 . GLU 13 13 30240 1 . PHE 14 14 30240 1 . ASN 15 15 30240 1 . ILE 16 16 30240 1 . ASN 17 17 30240 1 . PRO 18 18 30240 1 . GLU 19 19 30240 1 . GLU 20 20 30240 1 . ALA 21 21 30240 1 . ARG 22 22 30240 1 . GLU 23 23 30240 1 . ALA 24 24 30240 1 . VAL 25 25 30240 1 . GLU 26 26 30240 1 . LYS 27 27 30240 1 . ALA 28 28 30240 1 . GLY 29 29 30240 1 . GLY 30 30 30240 1 . ASN 31 31 30240 1 . GLU 32 32 30240 1 . GLU 33 33 30240 1 . GLU 34 34 30240 1 . ALA 35 35 30240 1 . ARG 36 36 30240 1 . ARG 37 37 30240 1 . ILE 38 38 30240 1 . VAL 39 39 30240 1 . LYS 40 40 30240 1 . LYS 41 41 30240 1 . ARG 42 42 30240 1 . LEU 43 43 30240 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 30240 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 30240 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 30240 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30240 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30240 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 150 mM unlabeled sodium chloride, 400 uM [U-13C; U-15N] protein, 50 mM unlabeled sodium phosphate, 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 protein '[U-13C; U-15N]' . . 1 $entity_1 . . 400 . . uM 200 . . . 30240 1 2 'sodium chloride' unlabeled . . . . . . 150 . . mM . . . . 30240 1 3 'sodium phosphate' unlabeled . . . . . . 50 . . mM . . . . 30240 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 30240 _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' 150 . mM 30240 1 pH 7.4 . pH 30240 1 pressure 1 . Pa 30240 1 temperature 298 . K 30240 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30240 _Software.ID 1 _Software.Name ABACUS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lemak and Arrowsmith' . . 30240 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30240 1 'peak picking' 30240 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30240 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30240 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30240 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30240 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30240 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30240 3 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 30240 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30240 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30240 _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 'Avance III' . 600 . . . 30240 1 2 NMR_spectrometer_2 Bruker 'Avance II' . 800 . . . 30240 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 30240 _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 '3D 15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30240 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30240 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30240 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30240 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30240 1 6 '3D 13C NOESY (aromatic and aliphatic)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30240 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 30240 _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 0.000 internal indirect 0.25144953 . . . . . 30240 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 30240 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30240 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 30240 _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 '3D 15N NOESY' . . . 30240 1 2 '3D HNCA' . . . 30240 1 3 '3D HNCO' . . . 30240 1 4 '3D CBCA(CO)NH' . . . 30240 1 5 '3D HBHA(CO)NH' . . . 30240 1 6 '3D 13C NOESY (aromatic and aliphatic)' . . . 30240 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.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 TRP HA H 1 4.461 0.04 . 1 . . . A 3 TRP HA . 30240 1 2 . 1 1 3 3 TRP HB2 H 1 3.220 0.04 . 2 . . . A 3 TRP HB2 . 30240 1 3 . 1 1 3 3 TRP HB3 H 1 3.220 0.04 . 2 . . . A 3 TRP HB3 . 30240 1 4 . 1 1 3 3 TRP CA C 13 59.334 0.40 . 1 . . . A 3 TRP CA . 30240 1 5 . 1 1 3 3 TRP CB C 13 27.762 0.40 . 1 . . . A 3 TRP CB . 30240 1 6 . 1 1 4 4 GLU H H 1 8.724 0.04 . 1 . . . A 4 GLU H . 30240 1 7 . 1 1 4 4 GLU HA H 1 3.991 0.04 . 1 . . . A 4 GLU HA . 30240 1 8 . 1 1 4 4 GLU HB2 H 1 1.948 0.04 . 2 . . . A 4 GLU HB2 . 30240 1 9 . 1 1 4 4 GLU HB3 H 1 2.000 0.04 . 2 . . . A 4 GLU HB3 . 30240 1 10 . 1 1 4 4 GLU HG2 H 1 2.257 0.04 . 2 . . . A 4 GLU HG2 . 30240 1 11 . 1 1 4 4 GLU HG3 H 1 2.257 0.04 . 2 . . . A 4 GLU HG3 . 30240 1 12 . 1 1 4 4 GLU CA C 13 59.975 0.40 . 1 . . . A 4 GLU CA . 30240 1 13 . 1 1 4 4 GLU CB C 13 28.635 0.40 . 1 . . . A 4 GLU CB . 30240 1 14 . 1 1 4 4 GLU CG C 13 36.315 0.40 . 1 . . . A 4 GLU CG . 30240 1 15 . 1 1 4 4 GLU N N 15 120.432 0.40 . 1 . . . A 4 GLU N . 30240 1 16 . 1 1 5 5 GLU HA H 1 4.049 0.04 . 1 . . . A 5 GLU HA . 30240 1 17 . 1 1 5 5 GLU HB2 H 1 2.047 0.04 . 2 . . . A 5 GLU HB2 . 30240 1 18 . 1 1 5 5 GLU HB3 H 1 2.047 0.04 . 2 . . . A 5 GLU HB3 . 30240 1 19 . 1 1 5 5 GLU HG2 H 1 2.243 0.04 . 2 . . . A 5 GLU HG2 . 30240 1 20 . 1 1 5 5 GLU HG3 H 1 2.243 0.04 . 2 . . . A 5 GLU HG3 . 30240 1 21 . 1 1 5 5 GLU C C 13 179.343 0.40 . 1 . . . A 5 GLU C . 30240 1 22 . 1 1 5 5 GLU CA C 13 59.218 0.40 . 1 . . . A 5 GLU CA . 30240 1 23 . 1 1 5 5 GLU CB C 13 29.090 0.40 . 1 . . . A 5 GLU CB . 30240 1 24 . 1 1 5 5 GLU CG C 13 36.254 0.40 . 1 . . . A 5 GLU CG . 30240 1 25 . 1 1 6 6 ILE H H 1 7.574 0.04 . 1 . . . A 6 ILE H . 30240 1 26 . 1 1 6 6 ILE HA H 1 3.472 0.04 . 1 . . . A 6 ILE HA . 30240 1 27 . 1 1 6 6 ILE HB H 1 1.794 0.04 . 1 . . . A 6 ILE HB . 30240 1 28 . 1 1 6 6 ILE HG12 H 1 0.895 0.04 . 2 . . . A 6 ILE HG12 . 30240 1 29 . 1 1 6 6 ILE HG13 H 1 1.753 0.04 . 2 . . . A 6 ILE HG13 . 30240 1 30 . 1 1 6 6 ILE HG21 H 1 0.633 0.04 . 1 . . . A 6 ILE HG21 . 30240 1 31 . 1 1 6 6 ILE HG22 H 1 0.633 0.04 . 1 . . . A 6 ILE HG22 . 30240 1 32 . 1 1 6 6 ILE HG23 H 1 0.633 0.04 . 1 . . . A 6 ILE HG23 . 30240 1 33 . 1 1 6 6 ILE HD11 H 1 0.737 0.04 . 1 . . . A 6 ILE HD11 . 30240 1 34 . 1 1 6 6 ILE HD12 H 1 0.737 0.04 . 1 . . . A 6 ILE HD12 . 30240 1 35 . 1 1 6 6 ILE HD13 H 1 0.737 0.04 . 1 . . . A 6 ILE HD13 . 30240 1 36 . 1 1 6 6 ILE C C 13 177.812 0.40 . 1 . . . A 6 ILE C . 30240 1 37 . 1 1 6 6 ILE CA C 13 65.102 0.40 . 1 . . . A 6 ILE CA . 30240 1 38 . 1 1 6 6 ILE CB C 13 37.943 0.40 . 1 . . . A 6 ILE CB . 30240 1 39 . 1 1 6 6 ILE CG1 C 13 28.082 0.40 . 1 . . . A 6 ILE CG1 . 30240 1 40 . 1 1 6 6 ILE CG2 C 13 17.786 0.40 . 1 . . . A 6 ILE CG2 . 30240 1 41 . 1 1 6 6 ILE CD1 C 13 14.108 0.40 . 1 . . . A 6 ILE CD1 . 30240 1 42 . 1 1 6 6 ILE N N 15 119.414 0.40 . 1 . . . A 6 ILE N . 30240 1 43 . 1 1 7 7 ALA H H 1 7.966 0.04 . 1 . . . A 7 ALA H . 30240 1 44 . 1 1 7 7 ALA HA H 1 3.684 0.04 . 1 . . . A 7 ALA HA . 30240 1 45 . 1 1 7 7 ALA HB1 H 1 1.382 0.04 . 1 . . . A 7 ALA HB1 . 30240 1 46 . 1 1 7 7 ALA HB2 H 1 1.382 0.04 . 1 . . . A 7 ALA HB2 . 30240 1 47 . 1 1 7 7 ALA HB3 H 1 1.382 0.04 . 1 . . . A 7 ALA HB3 . 30240 1 48 . 1 1 7 7 ALA C C 13 179.275 0.40 . 1 . . . A 7 ALA C . 30240 1 49 . 1 1 7 7 ALA CA C 13 55.731 0.40 . 1 . . . A 7 ALA CA . 30240 1 50 . 1 1 7 7 ALA CB C 13 17.404 0.40 . 1 . . . A 7 ALA CB . 30240 1 51 . 1 1 7 7 ALA N N 15 120.901 0.40 . 1 . . . A 7 ALA N . 30240 1 52 . 1 1 8 8 GLU H H 1 7.982 0.04 . 1 . . . A 8 GLU H . 30240 1 53 . 1 1 8 8 GLU HA H 1 4.001 0.04 . 1 . . . A 8 GLU HA . 30240 1 54 . 1 1 8 8 GLU HB2 H 1 2.057 0.04 . 2 . . . A 8 GLU HB2 . 30240 1 55 . 1 1 8 8 GLU HB3 H 1 2.057 0.04 . 2 . . . A 8 GLU HB3 . 30240 1 56 . 1 1 8 8 GLU C C 13 178.796 0.40 . 1 . . . A 8 GLU C . 30240 1 57 . 1 1 8 8 GLU CA C 13 59.443 0.40 . 1 . . . A 8 GLU CA . 30240 1 58 . 1 1 8 8 GLU CB C 13 29.233 0.40 . 1 . . . A 8 GLU CB . 30240 1 59 . 1 1 8 8 GLU N N 15 117.519 0.40 . 1 . . . A 8 GLU N . 30240 1 60 . 1 1 9 9 ARG H H 1 7.537 0.04 . 1 . . . A 9 ARG H . 30240 1 61 . 1 1 9 9 ARG HA H 1 4.077 0.04 . 1 . . . A 9 ARG HA . 30240 1 62 . 1 1 9 9 ARG HB2 H 1 1.801 0.04 . 2 . . . A 9 ARG HB2 . 30240 1 63 . 1 1 9 9 ARG HB3 H 1 1.976 0.04 . 2 . . . A 9 ARG HB3 . 30240 1 64 . 1 1 9 9 ARG HG2 H 1 1.548 0.04 . 2 . . . A 9 ARG HG2 . 30240 1 65 . 1 1 9 9 ARG HG3 H 1 1.749 0.04 . 2 . . . A 9 ARG HG3 . 30240 1 66 . 1 1 9 9 ARG HD2 H 1 3.091 0.04 . 2 . . . A 9 ARG HD2 . 30240 1 67 . 1 1 9 9 ARG HD3 H 1 3.185 0.04 . 2 . . . A 9 ARG HD3 . 30240 1 68 . 1 1 9 9 ARG C C 13 179.931 0.40 . 1 . . . A 9 ARG C . 30240 1 69 . 1 1 9 9 ARG CA C 13 59.810 0.40 . 1 . . . A 9 ARG CA . 30240 1 70 . 1 1 9 9 ARG CB C 13 30.058 0.40 . 1 . . . A 9 ARG CB . 30240 1 71 . 1 1 9 9 ARG CG C 13 28.485 0.40 . 1 . . . A 9 ARG CG . 30240 1 72 . 1 1 9 9 ARG CD C 13 43.562 0.40 . 1 . . . A 9 ARG CD . 30240 1 73 . 1 1 9 9 ARG N N 15 119.539 0.40 . 1 . . . A 9 ARG N . 30240 1 74 . 1 1 10 10 LEU H H 1 8.158 0.04 . 1 . . . A 10 LEU H . 30240 1 75 . 1 1 10 10 LEU HA H 1 4.186 0.04 . 1 . . . A 10 LEU HA . 30240 1 76 . 1 1 10 10 LEU HB2 H 1 1.354 0.04 . 2 . . . A 10 LEU HB2 . 30240 1 77 . 1 1 10 10 LEU HB3 H 1 1.964 0.04 . 2 . . . A 10 LEU HB3 . 30240 1 78 . 1 1 10 10 LEU HG H 1 1.894 0.04 . 1 . . . A 10 LEU HG . 30240 1 79 . 1 1 10 10 LEU HD11 H 1 0.699 0.04 . 2 . . . A 10 LEU HD11 . 30240 1 80 . 1 1 10 10 LEU HD12 H 1 0.699 0.04 . 2 . . . A 10 LEU HD12 . 30240 1 81 . 1 1 10 10 LEU HD13 H 1 0.699 0.04 . 2 . . . A 10 LEU HD13 . 30240 1 82 . 1 1 10 10 LEU HD21 H 1 0.780 0.04 . 2 . . . A 10 LEU HD21 . 30240 1 83 . 1 1 10 10 LEU HD22 H 1 0.780 0.04 . 2 . . . A 10 LEU HD22 . 30240 1 84 . 1 1 10 10 LEU HD23 H 1 0.780 0.04 . 2 . . . A 10 LEU HD23 . 30240 1 85 . 1 1 10 10 LEU C C 13 179.001 0.40 . 1 . . . A 10 LEU C . 30240 1 86 . 1 1 10 10 LEU CA C 13 58.094 0.40 . 1 . . . A 10 LEU CA . 30240 1 87 . 1 1 10 10 LEU CB C 13 42.438 0.40 . 1 . . . A 10 LEU CB . 30240 1 88 . 1 1 10 10 LEU CG C 13 26.700 0.40 . 1 . . . A 10 LEU CG . 30240 1 89 . 1 1 10 10 LEU CD1 C 13 26.523 0.40 . 2 . . . A 10 LEU CD1 . 30240 1 90 . 1 1 10 10 LEU CD2 C 13 23.526 0.40 . 2 . . . A 10 LEU CD2 . 30240 1 91 . 1 1 10 10 LEU N N 15 119.872 0.40 . 1 . . . A 10 LEU N . 30240 1 92 . 1 1 11 11 ARG H H 1 8.180 0.04 . 1 . . . A 11 ARG H . 30240 1 93 . 1 1 11 11 ARG HA H 1 3.824 0.04 . 1 . . . A 11 ARG HA . 30240 1 94 . 1 1 11 11 ARG HB2 H 1 1.775 0.04 . 2 . . . A 11 ARG HB2 . 30240 1 95 . 1 1 11 11 ARG HB3 H 1 1.987 0.04 . 2 . . . A 11 ARG HB3 . 30240 1 96 . 1 1 11 11 ARG HG2 H 1 1.600 0.04 . 2 . . . A 11 ARG HG2 . 30240 1 97 . 1 1 11 11 ARG HG3 H 1 1.866 0.04 . 2 . . . A 11 ARG HG3 . 30240 1 98 . 1 1 11 11 ARG HD2 H 1 3.140 0.04 . 2 . . . A 11 ARG HD2 . 30240 1 99 . 1 1 11 11 ARG HD3 H 1 3.140 0.04 . 2 . . . A 11 ARG HD3 . 30240 1 100 . 1 1 11 11 ARG C C 13 178.727 0.40 . 1 . . . A 11 ARG C . 30240 1 101 . 1 1 11 11 ARG CA C 13 60.076 0.40 . 1 . . . A 11 ARG CA . 30240 1 102 . 1 1 11 11 ARG CB C 13 29.675 0.40 . 1 . . . A 11 ARG CB . 30240 1 103 . 1 1 11 11 ARG CG C 13 26.504 0.40 . 1 . . . A 11 ARG CG . 30240 1 104 . 1 1 11 11 ARG CD C 13 43.599 0.40 . 1 . . . A 11 ARG CD . 30240 1 105 . 1 1 11 11 ARG N N 15 119.126 0.40 . 1 . . . A 11 ARG N . 30240 1 106 . 1 1 12 12 GLU H H 1 7.714 0.04 . 1 . . . A 12 GLU H . 30240 1 107 . 1 1 12 12 GLU HA H 1 3.959 0.04 . 1 . . . A 12 GLU HA . 30240 1 108 . 1 1 12 12 GLU HB2 H 1 1.973 0.04 . 2 . . . A 12 GLU HB2 . 30240 1 109 . 1 1 12 12 GLU HB3 H 1 2.023 0.04 . 2 . . . A 12 GLU HB3 . 30240 1 110 . 1 1 12 12 GLU HG2 H 1 2.272 0.04 . 2 . . . A 12 GLU HG2 . 30240 1 111 . 1 1 12 12 GLU HG3 H 1 2.151 0.04 . 2 . . . A 12 GLU HG3 . 30240 1 112 . 1 1 12 12 GLU C C 13 178.126 0.40 . 1 . . . A 12 GLU C . 30240 1 113 . 1 1 12 12 GLU CA C 13 58.619 0.40 . 1 . . . A 12 GLU CA . 30240 1 114 . 1 1 12 12 GLU CB C 13 29.935 0.40 . 1 . . . A 12 GLU CB . 30240 1 115 . 1 1 12 12 GLU CG C 13 36.045 0.40 . 1 . . . A 12 GLU CG . 30240 1 116 . 1 1 12 12 GLU N N 15 117.599 0.40 . 1 . . . A 12 GLU N . 30240 1 117 . 1 1 13 13 GLU H H 1 7.943 0.04 . 1 . . . A 13 GLU H . 30240 1 118 . 1 1 13 13 GLU HA H 1 3.743 0.04 . 1 . . . A 13 GLU HA . 30240 1 119 . 1 1 13 13 GLU HB2 H 1 1.357 0.04 . 2 . . . A 13 GLU HB2 . 30240 1 120 . 1 1 13 13 GLU HB3 H 1 1.739 0.04 . 2 . . . A 13 GLU HB3 . 30240 1 121 . 1 1 13 13 GLU HG2 H 1 0.892 0.04 . 2 . . . A 13 GLU HG2 . 30240 1 122 . 1 1 13 13 GLU HG3 H 1 1.797 0.04 . 2 . . . A 13 GLU HG3 . 30240 1 123 . 1 1 13 13 GLU C C 13 177.907 0.40 . 1 . . . A 13 GLU C . 30240 1 124 . 1 1 13 13 GLU CA C 13 59.045 0.40 . 1 . . . A 13 GLU CA . 30240 1 125 . 1 1 13 13 GLU CB C 13 30.105 0.40 . 1 . . . A 13 GLU CB . 30240 1 126 . 1 1 13 13 GLU CG C 13 35.215 0.40 . 1 . . . A 13 GLU CG . 30240 1 127 . 1 1 13 13 GLU N N 15 118.123 0.40 . 1 . . . A 13 GLU N . 30240 1 128 . 1 1 14 14 PHE H H 1 7.914 0.04 . 1 . . . A 14 PHE H . 30240 1 129 . 1 1 14 14 PHE HA H 1 4.545 0.04 . 1 . . . A 14 PHE HA . 30240 1 130 . 1 1 14 14 PHE HB2 H 1 2.560 0.04 . 2 . . . A 14 PHE HB2 . 30240 1 131 . 1 1 14 14 PHE HB3 H 1 3.171 0.04 . 2 . . . A 14 PHE HB3 . 30240 1 132 . 1 1 14 14 PHE C C 13 174.995 0.40 . 1 . . . A 14 PHE C . 30240 1 133 . 1 1 14 14 PHE CA C 13 58.210 0.40 . 1 . . . A 14 PHE CA . 30240 1 134 . 1 1 14 14 PHE CB C 13 40.715 0.40 . 1 . . . A 14 PHE CB . 30240 1 135 . 1 1 14 14 PHE N N 15 112.375 0.40 . 1 . . . A 14 PHE N . 30240 1 136 . 1 1 15 15 ASN H H 1 8.097 0.04 . 1 . . . A 15 ASN H . 30240 1 137 . 1 1 15 15 ASN HA H 1 4.526 0.04 . 1 . . . A 15 ASN HA . 30240 1 138 . 1 1 15 15 ASN HB2 H 1 2.642 0.04 . 2 . . . A 15 ASN HB2 . 30240 1 139 . 1 1 15 15 ASN HB3 H 1 3.100 0.04 . 2 . . . A 15 ASN HB3 . 30240 1 140 . 1 1 15 15 ASN HD21 H 1 6.707 0.04 . 2 . . . A 15 ASN HD21 . 30240 1 141 . 1 1 15 15 ASN HD22 H 1 7.471 0.04 . 2 . . . A 15 ASN HD22 . 30240 1 142 . 1 1 15 15 ASN C C 13 174.599 0.40 . 1 . . . A 15 ASN C . 30240 1 143 . 1 1 15 15 ASN CA C 13 54.138 0.40 . 1 . . . A 15 ASN CA . 30240 1 144 . 1 1 15 15 ASN CB C 13 36.874 0.40 . 1 . . . A 15 ASN CB . 30240 1 145 . 1 1 15 15 ASN N N 15 118.363 0.40 . 1 . . . A 15 ASN N . 30240 1 146 . 1 1 15 15 ASN ND2 N 15 111.975 0.40 . 1 . . . A 15 ASN ND2 . 30240 1 147 . 1 1 16 16 ILE H H 1 6.766 0.04 . 1 . . . A 16 ILE H . 30240 1 148 . 1 1 16 16 ILE HA H 1 4.627 0.04 . 1 . . . A 16 ILE HA . 30240 1 149 . 1 1 16 16 ILE HB H 1 2.050 0.04 . 1 . . . A 16 ILE HB . 30240 1 150 . 1 1 16 16 ILE HG12 H 1 0.918 0.04 . 2 . . . A 16 ILE HG12 . 30240 1 151 . 1 1 16 16 ILE HG13 H 1 1.239 0.04 . 2 . . . A 16 ILE HG13 . 30240 1 152 . 1 1 16 16 ILE HG21 H 1 0.739 0.04 . 1 . . . A 16 ILE HG21 . 30240 1 153 . 1 1 16 16 ILE HG22 H 1 0.739 0.04 . 1 . . . A 16 ILE HG22 . 30240 1 154 . 1 1 16 16 ILE HG23 H 1 0.739 0.04 . 1 . . . A 16 ILE HG23 . 30240 1 155 . 1 1 16 16 ILE HD11 H 1 0.581 0.04 . 1 . . . A 16 ILE HD11 . 30240 1 156 . 1 1 16 16 ILE HD12 H 1 0.581 0.04 . 1 . . . A 16 ILE HD12 . 30240 1 157 . 1 1 16 16 ILE HD13 H 1 0.581 0.04 . 1 . . . A 16 ILE HD13 . 30240 1 158 . 1 1 16 16 ILE C C 13 175.023 0.40 . 1 . . . A 16 ILE C . 30240 1 159 . 1 1 16 16 ILE CA C 13 59.272 0.40 . 1 . . . A 16 ILE CA . 30240 1 160 . 1 1 16 16 ILE CB C 13 39.905 0.40 . 1 . . . A 16 ILE CB . 30240 1 161 . 1 1 16 16 ILE CG1 C 13 25.495 0.40 . 1 . . . A 16 ILE CG1 . 30240 1 162 . 1 1 16 16 ILE CG2 C 13 17.540 0.40 . 1 . . . A 16 ILE CG2 . 30240 1 163 . 1 1 16 16 ILE CD1 C 13 13.945 0.40 . 1 . . . A 16 ILE CD1 . 30240 1 164 . 1 1 16 16 ILE N N 15 109.184 0.40 . 1 . . . A 16 ILE N . 30240 1 165 . 1 1 17 17 ASN H H 1 8.847 0.04 . 1 . . . A 17 ASN H . 30240 1 166 . 1 1 17 17 ASN HA H 1 4.809 0.04 . 1 . . . A 17 ASN HA . 30240 1 167 . 1 1 17 17 ASN HB2 H 1 2.826 0.04 . 2 . . . A 17 ASN HB2 . 30240 1 168 . 1 1 17 17 ASN HB3 H 1 3.003 0.04 . 2 . . . A 17 ASN HB3 . 30240 1 169 . 1 1 17 17 ASN HD21 H 1 6.988 0.04 . 2 . . . A 17 ASN HD21 . 30240 1 170 . 1 1 17 17 ASN HD22 H 1 7.601 0.04 . 2 . . . A 17 ASN HD22 . 30240 1 171 . 1 1 17 17 ASN CA C 13 51.938 0.40 . 1 . . . A 17 ASN CA . 30240 1 172 . 1 1 17 17 ASN CB C 13 37.466 0.40 . 1 . . . A 17 ASN CB . 30240 1 173 . 1 1 17 17 ASN N N 15 120.486 0.40 . 1 . . . A 17 ASN N . 30240 1 174 . 1 1 17 17 ASN ND2 N 15 113.775 0.40 . 1 . . . A 17 ASN ND2 . 30240 1 175 . 1 1 18 18 PRO HA H 1 4.036 0.04 . 1 . . . A 18 PRO HA . 30240 1 176 . 1 1 18 18 PRO HB2 H 1 1.915 0.04 . 2 . . . A 18 PRO HB2 . 30240 1 177 . 1 1 18 18 PRO HB3 H 1 2.347 0.04 . 2 . . . A 18 PRO HB3 . 30240 1 178 . 1 1 18 18 PRO HG2 H 1 1.858 0.04 . 2 . . . A 18 PRO HG2 . 30240 1 179 . 1 1 18 18 PRO HG3 H 1 2.178 0.04 . 2 . . . A 18 PRO HG3 . 30240 1 180 . 1 1 18 18 PRO HD2 H 1 3.828 0.04 . 2 . . . A 18 PRO HD2 . 30240 1 181 . 1 1 18 18 PRO HD3 H 1 3.774 0.04 . 2 . . . A 18 PRO HD3 . 30240 1 182 . 1 1 18 18 PRO C C 13 178.974 0.40 . 1 . . . A 18 PRO C . 30240 1 183 . 1 1 18 18 PRO CA C 13 66.052 0.40 . 1 . . . A 18 PRO CA . 30240 1 184 . 1 1 18 18 PRO CB C 13 32.026 0.40 . 1 . . . A 18 PRO CB . 30240 1 185 . 1 1 18 18 PRO CG C 13 27.939 0.40 . 1 . . . A 18 PRO CG . 30240 1 186 . 1 1 18 18 PRO CD C 13 50.573 0.40 . 1 . . . A 18 PRO CD . 30240 1 187 . 1 1 19 19 GLU H H 1 8.726 0.04 . 1 . . . A 19 GLU H . 30240 1 188 . 1 1 19 19 GLU HA H 1 3.995 0.04 . 1 . . . A 19 GLU HA . 30240 1 189 . 1 1 19 19 GLU HB2 H 1 1.832 0.04 . 2 . . . A 19 GLU HB2 . 30240 1 190 . 1 1 19 19 GLU HB3 H 1 2.131 0.04 . 2 . . . A 19 GLU HB3 . 30240 1 191 . 1 1 19 19 GLU HG2 H 1 2.313 0.04 . 2 . . . A 19 GLU HG2 . 30240 1 192 . 1 1 19 19 GLU HG3 H 1 2.313 0.04 . 2 . . . A 19 GLU HG3 . 30240 1 193 . 1 1 19 19 GLU C C 13 178.974 0.40 . 1 . . . A 19 GLU C . 30240 1 194 . 1 1 19 19 GLU CA C 13 59.920 0.40 . 1 . . . A 19 GLU CA . 30240 1 195 . 1 1 19 19 GLU CB C 13 29.774 0.40 . 1 . . . A 19 GLU CB . 30240 1 196 . 1 1 19 19 GLU CG C 13 36.660 0.40 . 1 . . . A 19 GLU CG . 30240 1 197 . 1 1 19 19 GLU N N 15 118.141 0.40 . 1 . . . A 19 GLU N . 30240 1 198 . 1 1 20 20 GLU H H 1 7.812 0.04 . 1 . . . A 20 GLU H . 30240 1 199 . 1 1 20 20 GLU HA H 1 3.963 0.04 . 1 . . . A 20 GLU HA . 30240 1 200 . 1 1 20 20 GLU HB2 H 1 1.812 0.04 . 2 . . . A 20 GLU HB2 . 30240 1 201 . 1 1 20 20 GLU HB3 H 1 2.128 0.04 . 2 . . . A 20 GLU HB3 . 30240 1 202 . 1 1 20 20 GLU HG2 H 1 2.139 0.04 . 2 . . . A 20 GLU HG2 . 30240 1 203 . 1 1 20 20 GLU HG3 H 1 2.291 0.04 . 2 . . . A 20 GLU HG3 . 30240 1 204 . 1 1 20 20 GLU C C 13 179.507 0.40 . 1 . . . A 20 GLU C . 30240 1 205 . 1 1 20 20 GLU CA C 13 58.741 0.40 . 1 . . . A 20 GLU CA . 30240 1 206 . 1 1 20 20 GLU CB C 13 29.755 0.40 . 1 . . . A 20 GLU CB . 30240 1 207 . 1 1 20 20 GLU CG C 13 36.725 0.40 . 1 . . . A 20 GLU CG . 30240 1 208 . 1 1 20 20 GLU N N 15 120.857 0.40 . 1 . . . A 20 GLU N . 30240 1 209 . 1 1 21 21 ALA H H 1 7.827 0.04 . 1 . . . A 21 ALA H . 30240 1 210 . 1 1 21 21 ALA HA H 1 3.756 0.04 . 1 . . . A 21 ALA HA . 30240 1 211 . 1 1 21 21 ALA HB1 H 1 1.412 0.04 . 1 . . . A 21 ALA HB1 . 30240 1 212 . 1 1 21 21 ALA HB2 H 1 1.412 0.04 . 1 . . . A 21 ALA HB2 . 30240 1 213 . 1 1 21 21 ALA HB3 H 1 1.412 0.04 . 1 . . . A 21 ALA HB3 . 30240 1 214 . 1 1 21 21 ALA C C 13 178.030 0.40 . 1 . . . A 21 ALA C . 30240 1 215 . 1 1 21 21 ALA CA C 13 55.295 0.40 . 1 . . . A 21 ALA CA . 30240 1 216 . 1 1 21 21 ALA CB C 13 18.630 0.40 . 1 . . . A 21 ALA CB . 30240 1 217 . 1 1 21 21 ALA N N 15 122.064 0.40 . 1 . . . A 21 ALA N . 30240 1 218 . 1 1 22 22 ARG H H 1 8.037 0.04 . 1 . . . A 22 ARG H . 30240 1 219 . 1 1 22 22 ARG HA H 1 3.740 0.04 . 1 . . . A 22 ARG HA . 30240 1 220 . 1 1 22 22 ARG HB2 H 1 1.810 0.04 . 2 . . . A 22 ARG HB2 . 30240 1 221 . 1 1 22 22 ARG HB3 H 1 1.870 0.04 . 2 . . . A 22 ARG HB3 . 30240 1 222 . 1 1 22 22 ARG HG2 H 1 1.413 0.04 . 2 . . . A 22 ARG HG2 . 30240 1 223 . 1 1 22 22 ARG HG3 H 1 1.708 0.04 . 2 . . . A 22 ARG HG3 . 30240 1 224 . 1 1 22 22 ARG HD2 H 1 3.117 0.04 . 2 . . . A 22 ARG HD2 . 30240 1 225 . 1 1 22 22 ARG HD3 H 1 3.117 0.04 . 2 . . . A 22 ARG HD3 . 30240 1 226 . 1 1 22 22 ARG CA C 13 59.670 0.40 . 1 . . . A 22 ARG CA . 30240 1 227 . 1 1 22 22 ARG CB C 13 30.100 0.40 . 1 . . . A 22 ARG CB . 30240 1 228 . 1 1 22 22 ARG CG C 13 28.080 0.40 . 1 . . . A 22 ARG CG . 30240 1 229 . 1 1 22 22 ARG CD C 13 43.230 0.40 . 1 . . . A 22 ARG CD . 30240 1 230 . 1 1 22 22 ARG N N 15 116.951 0.40 . 1 . . . A 22 ARG N . 30240 1 231 . 1 1 23 23 GLU HA H 1 3.973 0.04 . 1 . . . A 23 GLU HA . 30240 1 232 . 1 1 23 23 GLU HB2 H 1 1.915 0.04 . 2 . . . A 23 GLU HB2 . 30240 1 233 . 1 1 23 23 GLU HB3 H 1 2.022 0.04 . 2 . . . A 23 GLU HB3 . 30240 1 234 . 1 1 23 23 GLU HG2 H 1 2.281 0.04 . 2 . . . A 23 GLU HG2 . 30240 1 235 . 1 1 23 23 GLU HG3 H 1 2.281 0.04 . 2 . . . A 23 GLU HG3 . 30240 1 236 . 1 1 23 23 GLU C C 13 178.427 0.40 . 1 . . . A 23 GLU C . 30240 1 237 . 1 1 23 23 GLU CA C 13 59.415 0.40 . 1 . . . A 23 GLU CA . 30240 1 238 . 1 1 23 23 GLU CB C 13 29.630 0.40 . 1 . . . A 23 GLU CB . 30240 1 239 . 1 1 23 23 GLU CG C 13 36.428 0.40 . 1 . . . A 23 GLU CG . 30240 1 240 . 1 1 24 24 ALA H H 1 7.549 0.04 . 1 . . . A 24 ALA H . 30240 1 241 . 1 1 24 24 ALA HA H 1 3.860 0.04 . 1 . . . A 24 ALA HA . 30240 1 242 . 1 1 24 24 ALA HB1 H 1 1.264 0.04 . 1 . . . A 24 ALA HB1 . 30240 1 243 . 1 1 24 24 ALA HB2 H 1 1.264 0.04 . 1 . . . A 24 ALA HB2 . 30240 1 244 . 1 1 24 24 ALA HB3 H 1 1.264 0.04 . 1 . . . A 24 ALA HB3 . 30240 1 245 . 1 1 24 24 ALA C C 13 178.741 0.40 . 1 . . . A 24 ALA C . 30240 1 246 . 1 1 24 24 ALA CA C 13 55.452 0.40 . 1 . . . A 24 ALA CA . 30240 1 247 . 1 1 24 24 ALA CB C 13 18.024 0.40 . 1 . . . A 24 ALA CB . 30240 1 248 . 1 1 24 24 ALA N N 15 120.817 0.40 . 1 . . . A 24 ALA N . 30240 1 249 . 1 1 25 25 VAL H H 1 7.471 0.04 . 1 . . . A 25 VAL H . 30240 1 250 . 1 1 25 25 VAL HA H 1 3.021 0.04 . 1 . . . A 25 VAL HA . 30240 1 251 . 1 1 25 25 VAL HB H 1 1.932 0.04 . 1 . . . A 25 VAL HB . 30240 1 252 . 1 1 25 25 VAL HG11 H 1 0.789 0.04 . 2 . . . A 25 VAL HG11 . 30240 1 253 . 1 1 25 25 VAL HG12 H 1 0.789 0.04 . 2 . . . A 25 VAL HG12 . 30240 1 254 . 1 1 25 25 VAL HG13 H 1 0.789 0.04 . 2 . . . A 25 VAL HG13 . 30240 1 255 . 1 1 25 25 VAL HG21 H 1 0.529 0.04 . 2 . . . A 25 VAL HG21 . 30240 1 256 . 1 1 25 25 VAL HG22 H 1 0.529 0.04 . 2 . . . A 25 VAL HG22 . 30240 1 257 . 1 1 25 25 VAL HG23 H 1 0.529 0.04 . 2 . . . A 25 VAL HG23 . 30240 1 258 . 1 1 25 25 VAL C C 13 177.361 0.40 . 1 . . . A 25 VAL C . 30240 1 259 . 1 1 25 25 VAL CA C 13 67.015 0.40 . 1 . . . A 25 VAL CA . 30240 1 260 . 1 1 25 25 VAL CB C 13 31.099 0.40 . 1 . . . A 25 VAL CB . 30240 1 261 . 1 1 25 25 VAL CG1 C 13 23.772 0.40 . 2 . . . A 25 VAL CG1 . 30240 1 262 . 1 1 25 25 VAL CG2 C 13 22.301 0.40 . 2 . . . A 25 VAL CG2 . 30240 1 263 . 1 1 25 25 VAL N N 15 115.207 0.40 . 1 . . . A 25 VAL N . 30240 1 264 . 1 1 26 26 GLU H H 1 8.082 0.04 . 1 . . . A 26 GLU H . 30240 1 265 . 1 1 26 26 GLU HA H 1 3.833 0.04 . 1 . . . A 26 GLU HA . 30240 1 266 . 1 1 26 26 GLU HB2 H 1 2.086 0.04 . 2 . . . A 26 GLU HB2 . 30240 1 267 . 1 1 26 26 GLU HB3 H 1 2.086 0.04 . 2 . . . A 26 GLU HB3 . 30240 1 268 . 1 1 26 26 GLU HG2 H 1 2.275 0.04 . 2 . . . A 26 GLU HG2 . 30240 1 269 . 1 1 26 26 GLU HG3 H 1 2.433 0.04 . 2 . . . A 26 GLU HG3 . 30240 1 270 . 1 1 26 26 GLU C C 13 181.220 0.40 . 1 . . . A 26 GLU C . 30240 1 271 . 1 1 26 26 GLU CA C 13 59.538 0.40 . 1 . . . A 26 GLU CA . 30240 1 272 . 1 1 26 26 GLU CB C 13 29.097 0.40 . 1 . . . A 26 GLU CB . 30240 1 273 . 1 1 26 26 GLU CG C 13 36.424 0.40 . 1 . . . A 26 GLU CG . 30240 1 274 . 1 1 26 26 GLU N N 15 120.218 0.40 . 1 . . . A 26 GLU N . 30240 1 275 . 1 1 27 27 LYS H H 1 8.576 0.04 . 1 . . . A 27 LYS H . 30240 1 276 . 1 1 27 27 LYS HA H 1 3.911 0.04 . 1 . . . A 27 LYS HA . 30240 1 277 . 1 1 27 27 LYS HB2 H 1 1.727 0.04 . 2 . . . A 27 LYS HB2 . 30240 1 278 . 1 1 27 27 LYS HB3 H 1 1.806 0.04 . 2 . . . A 27 LYS HB3 . 30240 1 279 . 1 1 27 27 LYS HG2 H 1 1.372 0.04 . 2 . . . A 27 LYS HG2 . 30240 1 280 . 1 1 27 27 LYS HG3 H 1 1.527 0.04 . 2 . . . A 27 LYS HG3 . 30240 1 281 . 1 1 27 27 LYS HD2 H 1 1.550 0.04 . 2 . . . A 27 LYS HD2 . 30240 1 282 . 1 1 27 27 LYS HD3 H 1 1.550 0.04 . 2 . . . A 27 LYS HD3 . 30240 1 283 . 1 1 27 27 LYS HE2 H 1 2.907 0.04 . 2 . . . A 27 LYS HE2 . 30240 1 284 . 1 1 27 27 LYS HE3 H 1 2.907 0.04 . 2 . . . A 27 LYS HE3 . 30240 1 285 . 1 1 27 27 LYS C C 13 178.181 0.40 . 1 . . . A 27 LYS C . 30240 1 286 . 1 1 27 27 LYS CA C 13 59.198 0.40 . 1 . . . A 27 LYS CA . 30240 1 287 . 1 1 27 27 LYS CB C 13 32.257 0.40 . 1 . . . A 27 LYS CB . 30240 1 288 . 1 1 27 27 LYS CG C 13 25.573 0.40 . 1 . . . A 27 LYS CG . 30240 1 289 . 1 1 27 27 LYS CD C 13 28.906 0.40 . 1 . . . A 27 LYS CD . 30240 1 290 . 1 1 27 27 LYS CE C 13 42.084 0.40 . 1 . . . A 27 LYS CE . 30240 1 291 . 1 1 27 27 LYS N N 15 122.544 0.40 . 1 . . . A 27 LYS N . 30240 1 292 . 1 1 28 28 ALA H H 1 7.439 0.04 . 1 . . . A 28 ALA H . 30240 1 293 . 1 1 28 28 ALA HA H 1 4.135 0.04 . 1 . . . A 28 ALA HA . 30240 1 294 . 1 1 28 28 ALA HB1 H 1 1.315 0.04 . 1 . . . A 28 ALA HB1 . 30240 1 295 . 1 1 28 28 ALA HB2 H 1 1.315 0.04 . 1 . . . A 28 ALA HB2 . 30240 1 296 . 1 1 28 28 ALA HB3 H 1 1.315 0.04 . 1 . . . A 28 ALA HB3 . 30240 1 297 . 1 1 28 28 ALA C C 13 178.072 0.40 . 1 . . . A 28 ALA C . 30240 1 298 . 1 1 28 28 ALA CA C 13 51.413 0.40 . 1 . . . A 28 ALA CA . 30240 1 299 . 1 1 28 28 ALA CB C 13 20.040 0.40 . 1 . . . A 28 ALA CB . 30240 1 300 . 1 1 28 28 ALA N N 15 118.385 0.40 . 1 . . . A 28 ALA N . 30240 1 301 . 1 1 29 29 GLY H H 1 7.845 0.04 . 1 . . . A 29 GLY H . 30240 1 302 . 1 1 29 29 GLY HA2 H 1 3.632 0.04 . 2 . . . A 29 GLY HA2 . 30240 1 303 . 1 1 29 29 GLY HA3 H 1 3.715 0.04 . 2 . . . A 29 GLY HA3 . 30240 1 304 . 1 1 29 29 GLY C C 13 175.624 0.40 . 1 . . . A 29 GLY C . 30240 1 305 . 1 1 29 29 GLY CA C 13 46.790 0.40 . 1 . . . A 29 GLY CA . 30240 1 306 . 1 1 29 29 GLY N N 15 111.256 0.40 . 1 . . . A 29 GLY N . 30240 1 307 . 1 1 30 30 GLY H H 1 7.575 0.04 . 1 . . . A 30 GLY H . 30240 1 308 . 1 1 30 30 GLY HA2 H 1 1.935 0.04 . 2 . . . A 30 GLY HA2 . 30240 1 309 . 1 1 30 30 GLY HA3 H 1 3.234 0.04 . 2 . . . A 30 GLY HA3 . 30240 1 310 . 1 1 30 30 GLY C C 13 171.491 0.40 . 1 . . . A 30 GLY C . 30240 1 311 . 1 1 30 30 GLY CA C 13 43.917 0.40 . 1 . . . A 30 GLY CA . 30240 1 312 . 1 1 30 30 GLY N N 15 103.432 0.40 . 1 . . . A 30 GLY N . 30240 1 313 . 1 1 31 31 ASN H H 1 6.709 0.04 . 1 . . . A 31 ASN H . 30240 1 314 . 1 1 31 31 ASN HA H 1 4.501 0.04 . 1 . . . A 31 ASN HA . 30240 1 315 . 1 1 31 31 ASN HB2 H 1 2.625 0.04 . 2 . . . A 31 ASN HB2 . 30240 1 316 . 1 1 31 31 ASN HB3 H 1 2.895 0.04 . 2 . . . A 31 ASN HB3 . 30240 1 317 . 1 1 31 31 ASN HD21 H 1 7.027 0.04 . 2 . . . A 31 ASN HD21 . 30240 1 318 . 1 1 31 31 ASN HD22 H 1 7.680 0.04 . 2 . . . A 31 ASN HD22 . 30240 1 319 . 1 1 31 31 ASN C C 13 174.882 0.40 . 1 . . . A 31 ASN C . 30240 1 320 . 1 1 31 31 ASN CA C 13 52.742 0.40 . 1 . . . A 31 ASN CA . 30240 1 321 . 1 1 31 31 ASN CB C 13 39.013 0.40 . 1 . . . A 31 ASN CB . 30240 1 322 . 1 1 31 31 ASN N N 15 118.044 0.40 . 1 . . . A 31 ASN N . 30240 1 323 . 1 1 31 31 ASN ND2 N 15 113.295 0.40 . 1 . . . A 31 ASN ND2 . 30240 1 324 . 1 1 32 32 GLU H H 1 8.881 0.04 . 1 . . . A 32 GLU H . 30240 1 325 . 1 1 32 32 GLU HA H 1 3.450 0.04 . 1 . . . A 32 GLU HA . 30240 1 326 . 1 1 32 32 GLU HB2 H 1 1.940 0.04 . 2 . . . A 32 GLU HB2 . 30240 1 327 . 1 1 32 32 GLU HB3 H 1 1.940 0.04 . 2 . . . A 32 GLU HB3 . 30240 1 328 . 1 1 32 32 GLU HG2 H 1 2.035 0.04 . 2 . . . A 32 GLU HG2 . 30240 1 329 . 1 1 32 32 GLU HG3 H 1 2.128 0.04 . 2 . . . A 32 GLU HG3 . 30240 1 330 . 1 1 32 32 GLU C C 13 176.663 0.40 . 1 . . . A 32 GLU C . 30240 1 331 . 1 1 32 32 GLU CA C 13 60.607 0.40 . 1 . . . A 32 GLU CA . 30240 1 332 . 1 1 32 32 GLU CB C 13 29.506 0.40 . 1 . . . A 32 GLU CB . 30240 1 333 . 1 1 32 32 GLU CG C 13 35.880 0.40 . 1 . . . A 32 GLU CG . 30240 1 334 . 1 1 32 32 GLU N N 15 129.411 0.40 . 1 . . . A 32 GLU N . 30240 1 335 . 1 1 33 33 GLU H H 1 8.122 0.04 . 1 . . . A 33 GLU H . 30240 1 336 . 1 1 33 33 GLU HA H 1 3.916 0.04 . 1 . . . A 33 GLU HA . 30240 1 337 . 1 1 33 33 GLU HB2 H 1 1.979 0.04 . 2 . . . A 33 GLU HB2 . 30240 1 338 . 1 1 33 33 GLU HB3 H 1 1.979 0.04 . 2 . . . A 33 GLU HB3 . 30240 1 339 . 1 1 33 33 GLU HG2 H 1 2.088 0.04 . 2 . . . A 33 GLU HG2 . 30240 1 340 . 1 1 33 33 GLU HG3 H 1 2.310 0.04 . 2 . . . A 33 GLU HG3 . 30240 1 341 . 1 1 33 33 GLU C C 13 179.602 0.40 . 1 . . . A 33 GLU C . 30240 1 342 . 1 1 33 33 GLU CA C 13 59.579 0.40 . 1 . . . A 33 GLU CA . 30240 1 343 . 1 1 33 33 GLU CB C 13 29.029 0.40 . 1 . . . A 33 GLU CB . 30240 1 344 . 1 1 33 33 GLU CG C 13 36.442 0.40 . 1 . . . A 33 GLU CG . 30240 1 345 . 1 1 33 33 GLU N N 15 118.176 0.40 . 1 . . . A 33 GLU N . 30240 1 346 . 1 1 34 34 GLU H H 1 7.924 0.04 . 1 . . . A 34 GLU H . 30240 1 347 . 1 1 34 34 GLU HA H 1 4.122 0.04 . 1 . . . A 34 GLU HA . 30240 1 348 . 1 1 34 34 GLU HB2 H 1 1.876 0.04 . 2 . . . A 34 GLU HB2 . 30240 1 349 . 1 1 34 34 GLU HB3 H 1 1.876 0.04 . 2 . . . A 34 GLU HB3 . 30240 1 350 . 1 1 34 34 GLU HG2 H 1 2.152 0.04 . 2 . . . A 34 GLU HG2 . 30240 1 351 . 1 1 34 34 GLU HG3 H 1 2.222 0.04 . 2 . . . A 34 GLU HG3 . 30240 1 352 . 1 1 34 34 GLU C C 13 177.989 0.40 . 1 . . . A 34 GLU C . 30240 1 353 . 1 1 34 34 GLU CA C 13 57.917 0.40 . 1 . . . A 34 GLU CA . 30240 1 354 . 1 1 34 34 GLU CB C 13 28.975 0.40 . 1 . . . A 34 GLU CB . 30240 1 355 . 1 1 34 34 GLU CG C 13 34.763 0.40 . 1 . . . A 34 GLU CG . 30240 1 356 . 1 1 34 34 GLU N N 15 120.218 0.40 . 1 . . . A 34 GLU N . 30240 1 357 . 1 1 35 35 ALA H H 1 8.348 0.04 . 1 . . . A 35 ALA H . 30240 1 358 . 1 1 35 35 ALA HA H 1 3.683 0.04 . 1 . . . A 35 ALA HA . 30240 1 359 . 1 1 35 35 ALA HB1 H 1 1.055 0.04 . 1 . . . A 35 ALA HB1 . 30240 1 360 . 1 1 35 35 ALA HB2 H 1 1.055 0.04 . 1 . . . A 35 ALA HB2 . 30240 1 361 . 1 1 35 35 ALA HB3 H 1 1.055 0.04 . 1 . . . A 35 ALA HB3 . 30240 1 362 . 1 1 35 35 ALA C C 13 178.687 0.40 . 1 . . . A 35 ALA C . 30240 1 363 . 1 1 35 35 ALA CA C 13 55.159 0.40 . 1 . . . A 35 ALA CA . 30240 1 364 . 1 1 35 35 ALA CB C 13 17.997 0.40 . 1 . . . A 35 ALA CB . 30240 1 365 . 1 1 35 35 ALA N N 15 122.967 0.40 . 1 . . . A 35 ALA N . 30240 1 366 . 1 1 36 36 ARG H H 1 8.054 0.04 . 1 . . . A 36 ARG H . 30240 1 367 . 1 1 36 36 ARG HA H 1 3.540 0.04 . 1 . . . A 36 ARG HA . 30240 1 368 . 1 1 36 36 ARG HB2 H 1 1.482 0.04 . 2 . . . A 36 ARG HB2 . 30240 1 369 . 1 1 36 36 ARG HB3 H 1 1.857 0.04 . 2 . . . A 36 ARG HB3 . 30240 1 370 . 1 1 36 36 ARG HD2 H 1 3.232 0.04 . 2 . . . A 36 ARG HD2 . 30240 1 371 . 1 1 36 36 ARG HD3 H 1 3.177 0.04 . 2 . . . A 36 ARG HD3 . 30240 1 372 . 1 1 36 36 ARG C C 13 177.587 0.40 . 1 . . . A 36 ARG C . 30240 1 373 . 1 1 36 36 ARG CA C 13 60.090 0.40 . 1 . . . A 36 ARG CA . 30240 1 374 . 1 1 36 36 ARG CB C 13 29.806 0.40 . 1 . . . A 36 ARG CB . 30240 1 375 . 1 1 36 36 ARG CD C 13 43.201 0.40 . 1 . . . A 36 ARG CD . 30240 1 376 . 1 1 36 36 ARG N N 15 115.824 0.40 . 1 . . . A 36 ARG N . 30240 1 377 . 1 1 37 37 ARG H H 1 7.340 0.04 . 1 . . . A 37 ARG H . 30240 1 378 . 1 1 37 37 ARG HA H 1 3.733 0.04 . 1 . . . A 37 ARG HA . 30240 1 379 . 1 1 37 37 ARG HB2 H 1 1.839 0.04 . 2 . . . A 37 ARG HB2 . 30240 1 380 . 1 1 37 37 ARG HB3 H 1 1.839 0.04 . 2 . . . A 37 ARG HB3 . 30240 1 381 . 1 1 37 37 ARG HG2 H 1 1.414 0.04 . 2 . . . A 37 ARG HG2 . 30240 1 382 . 1 1 37 37 ARG HG3 H 1 1.708 0.04 . 2 . . . A 37 ARG HG3 . 30240 1 383 . 1 1 37 37 ARG HD2 H 1 3.133 0.04 . 2 . . . A 37 ARG HD2 . 30240 1 384 . 1 1 37 37 ARG HD3 H 1 3.133 0.04 . 2 . . . A 37 ARG HD3 . 30240 1 385 . 1 1 37 37 ARG C C 13 178.933 0.40 . 1 . . . A 37 ARG C . 30240 1 386 . 1 1 37 37 ARG CA C 13 59.899 0.40 . 1 . . . A 37 ARG CA . 30240 1 387 . 1 1 37 37 ARG CB C 13 30.344 0.40 . 1 . . . A 37 ARG CB . 30240 1 388 . 1 1 37 37 ARG CG C 13 28.115 0.40 . 1 . . . A 37 ARG CG . 30240 1 389 . 1 1 37 37 ARG CD C 13 43.399 0.40 . 1 . . . A 37 ARG CD . 30240 1 390 . 1 1 37 37 ARG N N 15 118.349 0.40 . 1 . . . A 37 ARG N . 30240 1 391 . 1 1 38 38 ILE H H 1 7.870 0.04 . 1 . . . A 38 ILE H . 30240 1 392 . 1 1 38 38 ILE HA H 1 3.417 0.04 . 1 . . . A 38 ILE HA . 30240 1 393 . 1 1 38 38 ILE HB H 1 1.845 0.04 . 1 . . . A 38 ILE HB . 30240 1 394 . 1 1 38 38 ILE HG12 H 1 1.671 0.04 . 2 . . . A 38 ILE HG12 . 30240 1 395 . 1 1 38 38 ILE HG13 H 1 0.900 0.04 . 2 . . . A 38 ILE HG13 . 30240 1 396 . 1 1 38 38 ILE HG21 H 1 0.709 0.04 . 1 . . . A 38 ILE HG21 . 30240 1 397 . 1 1 38 38 ILE HG22 H 1 0.709 0.04 . 1 . . . A 38 ILE HG22 . 30240 1 398 . 1 1 38 38 ILE HG23 H 1 0.709 0.04 . 1 . . . A 38 ILE HG23 . 30240 1 399 . 1 1 38 38 ILE HD11 H 1 0.739 0.04 . 1 . . . A 38 ILE HD11 . 30240 1 400 . 1 1 38 38 ILE HD12 H 1 0.739 0.04 . 1 . . . A 38 ILE HD12 . 30240 1 401 . 1 1 38 38 ILE HD13 H 1 0.739 0.04 . 1 . . . A 38 ILE HD13 . 30240 1 402 . 1 1 38 38 ILE C C 13 178.550 0.40 . 1 . . . A 38 ILE C . 30240 1 403 . 1 1 38 38 ILE CA C 13 65.143 0.40 . 1 . . . A 38 ILE CA . 30240 1 404 . 1 1 38 38 ILE CB C 13 38.175 0.40 . 1 . . . A 38 ILE CB . 30240 1 405 . 1 1 38 38 ILE CG1 C 13 28.975 0.40 . 1 . . . A 38 ILE CG1 . 30240 1 406 . 1 1 38 38 ILE CG2 C 13 16.573 0.40 . 1 . . . A 38 ILE CG2 . 30240 1 407 . 1 1 38 38 ILE CD1 C 13 14.176 0.40 . 1 . . . A 38 ILE CD1 . 30240 1 408 . 1 1 38 38 ILE N N 15 119.089 0.40 . 1 . . . A 38 ILE N . 30240 1 409 . 1 1 39 39 VAL H H 1 7.574 0.04 . 1 . . . A 39 VAL H . 30240 1 410 . 1 1 39 39 VAL HA H 1 3.346 0.04 . 1 . . . A 39 VAL HA . 30240 1 411 . 1 1 39 39 VAL HB H 1 1.434 0.04 . 1 . . . A 39 VAL HB . 30240 1 412 . 1 1 39 39 VAL HG11 H 1 0.579 0.04 . 2 . . . A 39 VAL HG11 . 30240 1 413 . 1 1 39 39 VAL HG12 H 1 0.579 0.04 . 2 . . . A 39 VAL HG12 . 30240 1 414 . 1 1 39 39 VAL HG13 H 1 0.579 0.04 . 2 . . . A 39 VAL HG13 . 30240 1 415 . 1 1 39 39 VAL HG21 H 1 0.214 0.04 . 2 . . . A 39 VAL HG21 . 30240 1 416 . 1 1 39 39 VAL HG22 H 1 0.214 0.04 . 2 . . . A 39 VAL HG22 . 30240 1 417 . 1 1 39 39 VAL HG23 H 1 0.214 0.04 . 2 . . . A 39 VAL HG23 . 30240 1 418 . 1 1 39 39 VAL C C 13 177.880 0.40 . 1 . . . A 39 VAL C . 30240 1 419 . 1 1 39 39 VAL CA C 13 65.510 0.40 . 1 . . . A 39 VAL CA . 30240 1 420 . 1 1 39 39 VAL CB C 13 31.242 0.40 . 1 . . . A 39 VAL CB . 30240 1 421 . 1 1 39 39 VAL CG1 C 13 22.607 0.40 . 2 . . . A 39 VAL CG1 . 30240 1 422 . 1 1 39 39 VAL CG2 C 13 21.872 0.40 . 2 . . . A 39 VAL CG2 . 30240 1 423 . 1 1 39 39 VAL N N 15 118.634 0.40 . 1 . . . A 39 VAL N . 30240 1 424 . 1 1 40 40 LYS H H 1 7.818 0.04 . 1 . . . A 40 LYS H . 30240 1 425 . 1 1 40 40 LYS HA H 1 3.632 0.04 . 1 . . . A 40 LYS HA . 30240 1 426 . 1 1 40 40 LYS HB2 H 1 1.649 0.04 . 2 . . . A 40 LYS HB2 . 30240 1 427 . 1 1 40 40 LYS HB3 H 1 1.706 0.04 . 2 . . . A 40 LYS HB3 . 30240 1 428 . 1 1 40 40 LYS HG2 H 1 1.262 0.04 . 2 . . . A 40 LYS HG2 . 30240 1 429 . 1 1 40 40 LYS HG3 H 1 1.396 0.04 . 2 . . . A 40 LYS HG3 . 30240 1 430 . 1 1 40 40 LYS HD2 H 1 1.633 0.04 . 2 . . . A 40 LYS HD2 . 30240 1 431 . 1 1 40 40 LYS HD3 H 1 1.633 0.04 . 2 . . . A 40 LYS HD3 . 30240 1 432 . 1 1 40 40 LYS HE2 H 1 2.899 0.04 . 2 . . . A 40 LYS HE2 . 30240 1 433 . 1 1 40 40 LYS HE3 H 1 2.899 0.04 . 2 . . . A 40 LYS HE3 . 30240 1 434 . 1 1 40 40 LYS C C 13 177.976 0.40 . 1 . . . A 40 LYS C . 30240 1 435 . 1 1 40 40 LYS CA C 13 58.864 0.40 . 1 . . . A 40 LYS CA . 30240 1 436 . 1 1 40 40 LYS CB C 13 32.250 0.40 . 1 . . . A 40 LYS CB . 30240 1 437 . 1 1 40 40 LYS CG C 13 25.712 0.40 . 1 . . . A 40 LYS CG . 30240 1 438 . 1 1 40 40 LYS CD C 13 29.308 0.40 . 1 . . . A 40 LYS CD . 30240 1 439 . 1 1 40 40 LYS CE C 13 41.784 0.40 . 1 . . . A 40 LYS CE . 30240 1 440 . 1 1 40 40 LYS N N 15 118.363 0.40 . 1 . . . A 40 LYS N . 30240 1 441 . 1 1 41 41 LYS H H 1 7.466 0.04 . 1 . . . A 41 LYS H . 30240 1 442 . 1 1 41 41 LYS HA H 1 4.060 0.04 . 1 . . . A 41 LYS HA . 30240 1 443 . 1 1 41 41 LYS HB2 H 1 1.758 0.04 . 2 . . . A 41 LYS HB2 . 30240 1 444 . 1 1 41 41 LYS HB3 H 1 1.758 0.04 . 2 . . . A 41 LYS HB3 . 30240 1 445 . 1 1 41 41 LYS HG2 H 1 1.374 0.04 . 2 . . . A 41 LYS HG2 . 30240 1 446 . 1 1 41 41 LYS HG3 H 1 1.461 0.04 . 2 . . . A 41 LYS HG3 . 30240 1 447 . 1 1 41 41 LYS HD2 H 1 1.551 0.04 . 2 . . . A 41 LYS HD2 . 30240 1 448 . 1 1 41 41 LYS HD3 H 1 1.551 0.04 . 2 . . . A 41 LYS HD3 . 30240 1 449 . 1 1 41 41 LYS HE2 H 1 2.845 0.04 . 2 . . . A 41 LYS HE2 . 30240 1 450 . 1 1 41 41 LYS HE3 H 1 2.845 0.04 . 2 . . . A 41 LYS HE3 . 30240 1 451 . 1 1 41 41 LYS C C 13 176.855 0.40 . 1 . . . A 41 LYS C . 30240 1 452 . 1 1 41 41 LYS CA C 13 57.257 0.40 . 1 . . . A 41 LYS CA . 30240 1 453 . 1 1 41 41 LYS CB C 13 32.250 0.40 . 1 . . . A 41 LYS CB . 30240 1 454 . 1 1 41 41 LYS CG C 13 24.895 0.40 . 1 . . . A 41 LYS CG . 30240 1 455 . 1 1 41 41 LYS CD C 13 29.090 0.40 . 1 . . . A 41 LYS CD . 30240 1 456 . 1 1 41 41 LYS CE C 13 41.948 0.40 . 1 . . . A 41 LYS CE . 30240 1 457 . 1 1 41 41 LYS N N 15 117.763 0.40 . 1 . . . A 41 LYS N . 30240 1 458 . 1 1 42 42 ARG H H 1 7.528 0.04 . 1 . . . A 42 ARG H . 30240 1 459 . 1 1 42 42 ARG HA H 1 4.245 0.04 . 1 . . . A 42 ARG HA . 30240 1 460 . 1 1 42 42 ARG HB2 H 1 1.734 0.04 . 2 . . . A 42 ARG HB2 . 30240 1 461 . 1 1 42 42 ARG HB3 H 1 1.848 0.04 . 2 . . . A 42 ARG HB3 . 30240 1 462 . 1 1 42 42 ARG HG2 H 1 1.573 0.04 . 2 . . . A 42 ARG HG2 . 30240 1 463 . 1 1 42 42 ARG HG3 H 1 1.573 0.04 . 2 . . . A 42 ARG HG3 . 30240 1 464 . 1 1 42 42 ARG HD2 H 1 3.052 0.04 . 2 . . . A 42 ARG HD2 . 30240 1 465 . 1 1 42 42 ARG HD3 H 1 3.052 0.04 . 2 . . . A 42 ARG HD3 . 30240 1 466 . 1 1 42 42 ARG C C 13 175.489 0.40 . 1 . . . A 42 ARG C . 30240 1 467 . 1 1 42 42 ARG CA C 13 55.976 0.40 . 1 . . . A 42 ARG CA . 30240 1 468 . 1 1 42 42 ARG CB C 13 30.276 0.40 . 1 . . . A 42 ARG CB . 30240 1 469 . 1 1 42 42 ARG CG C 13 26.857 0.40 . 1 . . . A 42 ARG CG . 30240 1 470 . 1 1 42 42 ARG CD C 13 43.419 0.40 . 1 . . . A 42 ARG CD . 30240 1 471 . 1 1 42 42 ARG N N 15 118.633 0.40 . 1 . . . A 42 ARG N . 30240 1 472 . 1 1 43 43 LEU H H 1 7.297 0.04 . 1 . . . A 43 LEU H . 30240 1 473 . 1 1 43 43 LEU HA H 1 4.048 0.04 . 1 . . . A 43 LEU HA . 30240 1 474 . 1 1 43 43 LEU HB2 H 1 1.534 0.04 . 2 . . . A 43 LEU HB2 . 30240 1 475 . 1 1 43 43 LEU HB3 H 1 1.494 0.04 . 2 . . . A 43 LEU HB3 . 30240 1 476 . 1 1 43 43 LEU HG H 1 1.595 0.04 . 1 . . . A 43 LEU HG . 30240 1 477 . 1 1 43 43 LEU HD11 H 1 0.797 0.04 . 2 . . . A 43 LEU HD11 . 30240 1 478 . 1 1 43 43 LEU HD12 H 1 0.797 0.04 . 2 . . . A 43 LEU HD12 . 30240 1 479 . 1 1 43 43 LEU HD13 H 1 0.797 0.04 . 2 . . . A 43 LEU HD13 . 30240 1 480 . 1 1 43 43 LEU HD21 H 1 0.742 0.04 . 2 . . . A 43 LEU HD21 . 30240 1 481 . 1 1 43 43 LEU HD22 H 1 0.742 0.04 . 2 . . . A 43 LEU HD22 . 30240 1 482 . 1 1 43 43 LEU HD23 H 1 0.742 0.04 . 2 . . . A 43 LEU HD23 . 30240 1 483 . 1 1 43 43 LEU CA C 13 56.706 0.40 . 1 . . . A 43 LEU CA . 30240 1 484 . 1 1 43 43 LEU CB C 13 43.105 0.40 . 1 . . . A 43 LEU CB . 30240 1 485 . 1 1 43 43 LEU CG C 13 26.510 0.40 . 1 . . . A 43 LEU CG . 30240 1 486 . 1 1 43 43 LEU CD1 C 13 25.733 0.40 . 2 . . . A 43 LEU CD1 . 30240 1 487 . 1 1 43 43 LEU CD2 C 13 22.928 0.40 . 2 . . . A 43 LEU CD2 . 30240 1 488 . 1 1 43 43 LEU N N 15 127.209 0.40 . 1 . . . A 43 LEU N . 30240 1 stop_ save_