data_30241 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30241 _Entry.Title ; Solution structure of the de novo mini protein EEHEE_rd3_1049 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-01 _Entry.Accession_date 2017-02-01 _Entry.Last_release_date 2017-04-21 _Entry.Original_release_date 2017-04-21 _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. . . . 30241 2 G. Rocklin G. J. . . 30241 3 A. Lemak A. . . . 30241 4 L. Carter L. . . . 30241 5 T. Chidyausiku T. M. . . 30241 6 D. Baker D. . . . 30241 7 C. Arrowsmith C. H. . . 30241 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo design' . 30241 'mini protein' . 30241 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30241 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 202 30241 '15N chemical shifts' 42 30241 '1H chemical shifts' 328 30241 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 . 30241 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30240 'de novo mini protein HHH_rd1_0142' 30241 BMRB 30242 'de novo mini protein EHEE_rd1_0284' 30241 PDB 5UP1 'BMRB Entry Tracking System' 30241 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30241 _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. . . 30241 1 2 Tamuka Chidyausiku T. M. . . 30241 1 3 Inna Goreshnik I. . . . 30241 1 4 Alex Ford A. . . . 30241 1 5 Scott Houliston S. . . . 30241 1 6 Alexander Lemak A. . . . 30241 1 7 Lauren Carter L. . . . 30241 1 8 Rashmi Ravichandran R. . . . 30241 1 9 Vikram Mulligan V. K. . . 30241 1 10 Aaron Chevalier A. . . . 30241 1 11 Cheryl Arrowsmith C. H. . . 30241 1 12 David Baker D. . . . 30241 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30241 _Assembly.ID 1 _Assembly.Name EEHEE_rd3_1049 _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 . . . . . . 30241 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30241 _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 ; MGSSHHHHHHSSGLVPRGSH MTTVKLGDIKVTFDNPEKAK KYAQKLAKIYQLTVHVHGDT IHVK ; _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 64 _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 7191.284 _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 . MET . 30241 1 2 . GLY . 30241 1 3 . SER . 30241 1 4 . SER . 30241 1 5 . HIS . 30241 1 6 . HIS . 30241 1 7 . HIS . 30241 1 8 . HIS . 30241 1 9 . HIS . 30241 1 10 . HIS . 30241 1 11 . SER . 30241 1 12 . SER . 30241 1 13 . GLY . 30241 1 14 . LEU . 30241 1 15 . VAL . 30241 1 16 . PRO . 30241 1 17 . ARG . 30241 1 18 . GLY . 30241 1 19 . SER . 30241 1 20 . HIS . 30241 1 21 . MET . 30241 1 22 . THR . 30241 1 23 . THR . 30241 1 24 . VAL . 30241 1 25 . LYS . 30241 1 26 . LEU . 30241 1 27 . GLY . 30241 1 28 . ASP . 30241 1 29 . ILE . 30241 1 30 . LYS . 30241 1 31 . VAL . 30241 1 32 . THR . 30241 1 33 . PHE . 30241 1 34 . ASP . 30241 1 35 . ASN . 30241 1 36 . PRO . 30241 1 37 . GLU . 30241 1 38 . LYS . 30241 1 39 . ALA . 30241 1 40 . LYS . 30241 1 41 . LYS . 30241 1 42 . TYR . 30241 1 43 . ALA . 30241 1 44 . GLN . 30241 1 45 . LYS . 30241 1 46 . LEU . 30241 1 47 . ALA . 30241 1 48 . LYS . 30241 1 49 . ILE . 30241 1 50 . TYR . 30241 1 51 . GLN . 30241 1 52 . LEU . 30241 1 53 . THR . 30241 1 54 . VAL . 30241 1 55 . HIS . 30241 1 56 . VAL . 30241 1 57 . HIS . 30241 1 58 . GLY . 30241 1 59 . ASP . 30241 1 60 . THR . 30241 1 61 . ILE . 30241 1 62 . HIS . 30241 1 63 . VAL . 30241 1 64 . LYS . 30241 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 . MET 1 1 30241 1 . GLY 2 2 30241 1 . SER 3 3 30241 1 . SER 4 4 30241 1 . HIS 5 5 30241 1 . HIS 6 6 30241 1 . HIS 7 7 30241 1 . HIS 8 8 30241 1 . HIS 9 9 30241 1 . HIS 10 10 30241 1 . SER 11 11 30241 1 . SER 12 12 30241 1 . GLY 13 13 30241 1 . LEU 14 14 30241 1 . VAL 15 15 30241 1 . PRO 16 16 30241 1 . ARG 17 17 30241 1 . GLY 18 18 30241 1 . SER 19 19 30241 1 . HIS 20 20 30241 1 . MET 21 21 30241 1 . THR 22 22 30241 1 . THR 23 23 30241 1 . VAL 24 24 30241 1 . LYS 25 25 30241 1 . LEU 26 26 30241 1 . GLY 27 27 30241 1 . ASP 28 28 30241 1 . ILE 29 29 30241 1 . LYS 30 30 30241 1 . VAL 31 31 30241 1 . THR 32 32 30241 1 . PHE 33 33 30241 1 . ASP 34 34 30241 1 . ASN 35 35 30241 1 . PRO 36 36 30241 1 . GLU 37 37 30241 1 . LYS 38 38 30241 1 . ALA 39 39 30241 1 . LYS 40 40 30241 1 . LYS 41 41 30241 1 . TYR 42 42 30241 1 . ALA 43 43 30241 1 . GLN 44 44 30241 1 . LYS 45 45 30241 1 . LEU 46 46 30241 1 . ALA 47 47 30241 1 . LYS 48 48 30241 1 . ILE 49 49 30241 1 . TYR 50 50 30241 1 . GLN 51 51 30241 1 . LEU 52 52 30241 1 . THR 53 53 30241 1 . VAL 54 54 30241 1 . HIS 55 55 30241 1 . VAL 56 56 30241 1 . HIS 57 57 30241 1 . GLY 58 58 30241 1 . ASP 59 59 30241 1 . THR 60 60 30241 1 . ILE 61 61 30241 1 . HIS 62 62 30241 1 . VAL 63 63 30241 1 . LYS 64 64 30241 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 30241 _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 . . . . . . . . . . . . . 30241 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 30241 _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 . . . . . . . . . . 30241 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30241 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 400 uM [U-13C; U-15N] protein, 150 mM unlabelled sodium chloride, 50 mM unlabelled 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 . . . . 30241 1 2 'sodium chloride' unlabelled . . . . . . 150 . . mM . . . . 30241 1 3 'sodium phosphate' unlabelled . . . . . . 50 . . mM . . . . 30241 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 30241 _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 30241 1 pH 7.4 . pH 30241 1 pressure 1 . atm 30241 1 temperature 298 . K 30241 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30241 _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' . . 30241 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30241 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30241 _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 A. T. et.al.' . . 30241 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30241 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30241 _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' . . 30241 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30241 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30241 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30241 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30241 4 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 30241 _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 30241 _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 30241 _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 . . . 30241 1 2 NMR_spectrometer_2 Bruker 'Avance II' . 800 . . . 30241 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 30241 _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 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30241 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30241 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30241 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30241 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30241 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30241 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30241 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30241 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 30241 _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 external indirect 0.25144953 . . . . . 30241 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 30241 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30241 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 30241 _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 1H-15N NOESY' . . . 30241 1 2 '3D 1H-13C NOESY' . . . 30241 1 3 '3D HNCO' . . . 30241 1 4 '3D HNCA' . . . 30241 1 5 '3D HBHA(CO)NH' . . . 30241 1 6 '2D 1H-15N HSQC' . . . 30241 1 7 '3D CBCA(CO)NH' . . . 30241 1 8 '2D 1H-13C HSQC' . . . 30241 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 14 14 LEU HA H 1 4.249 0.04 . 1 . . . A 14 LEU HA . 30241 1 2 . 1 1 14 14 LEU HB2 H 1 1.441 0.04 . 2 . . . A 14 LEU HB2 . 30241 1 3 . 1 1 14 14 LEU HB3 H 1 1.497 0.04 . 2 . . . A 14 LEU HB3 . 30241 1 4 . 1 1 14 14 LEU HD11 H 1 0.787 0.04 . 2 . . . A 14 LEU HD11 . 30241 1 5 . 1 1 14 14 LEU HD12 H 1 0.787 0.04 . 2 . . . A 14 LEU HD12 . 30241 1 6 . 1 1 14 14 LEU HD13 H 1 0.787 0.04 . 2 . . . A 14 LEU HD13 . 30241 1 7 . 1 1 14 14 LEU HD21 H 1 0.734 0.04 . 2 . . . A 14 LEU HD21 . 30241 1 8 . 1 1 14 14 LEU HD22 H 1 0.734 0.04 . 2 . . . A 14 LEU HD22 . 30241 1 9 . 1 1 14 14 LEU HD23 H 1 0.734 0.04 . 2 . . . A 14 LEU HD23 . 30241 1 10 . 1 1 14 14 LEU C C 13 177.015 0.40 . 1 . . . A 14 LEU C . 30241 1 11 . 1 1 14 14 LEU CA C 13 55.036 0.40 . 1 . . . A 14 LEU CA . 30241 1 12 . 1 1 14 14 LEU CB C 13 42.331 0.40 . 1 . . . A 14 LEU CB . 30241 1 13 . 1 1 14 14 LEU CD1 C 13 24.774 0.40 . 2 . . . A 14 LEU CD1 . 30241 1 14 . 1 1 14 14 LEU CD2 C 13 23.379 0.40 . 2 . . . A 14 LEU CD2 . 30241 1 15 . 1 1 15 15 VAL H H 1 7.978 0.04 . 1 . . . A 15 VAL H . 30241 1 16 . 1 1 15 15 VAL N N 15 122.552 0.40 . 1 . . . A 15 VAL N . 30241 1 17 . 1 1 16 16 PRO HA H 1 4.293 0.04 . 1 . . . A 16 PRO HA . 30241 1 18 . 1 1 16 16 PRO HB2 H 1 1.769 0.04 . 2 . . . A 16 PRO HB2 . 30241 1 19 . 1 1 16 16 PRO HB3 H 1 2.177 0.04 . 2 . . . A 16 PRO HB3 . 30241 1 20 . 1 1 16 16 PRO HG2 H 1 1.833 0.04 . 2 . . . A 16 PRO HG2 . 30241 1 21 . 1 1 16 16 PRO HG3 H 1 1.933 0.04 . 2 . . . A 16 PRO HG3 . 30241 1 22 . 1 1 16 16 PRO HD2 H 1 3.540 0.04 . 2 . . . A 16 PRO HD2 . 30241 1 23 . 1 1 16 16 PRO HD3 H 1 3.742 0.04 . 2 . . . A 16 PRO HD3 . 30241 1 24 . 1 1 16 16 PRO C C 13 176.858 0.40 . 1 . . . A 16 PRO C . 30241 1 25 . 1 1 16 16 PRO CA C 13 63.113 0.40 . 1 . . . A 16 PRO CA . 30241 1 26 . 1 1 16 16 PRO CB C 13 32.012 0.40 . 1 . . . A 16 PRO CB . 30241 1 27 . 1 1 16 16 PRO CG C 13 27.314 0.40 . 1 . . . A 16 PRO CG . 30241 1 28 . 1 1 16 16 PRO CD C 13 50.991 0.40 . 1 . . . A 16 PRO CD . 30241 1 29 . 1 1 17 17 ARG H H 1 8.385 0.04 . 1 . . . A 17 ARG H . 30241 1 30 . 1 1 17 17 ARG N N 15 122.013 0.40 . 1 . . . A 17 ARG N . 30241 1 31 . 1 1 18 18 GLY HA2 H 1 3.491 0.04 . 2 . . . A 18 GLY HA2 . 30241 1 32 . 1 1 18 18 GLY HA3 H 1 3.894 0.04 . 2 . . . A 18 GLY HA3 . 30241 1 33 . 1 1 18 18 GLY C C 13 174.112 0.40 . 1 . . . A 18 GLY C . 30241 1 34 . 1 1 18 18 GLY CA C 13 47.407 0.40 . 1 . . . A 18 GLY CA . 30241 1 35 . 1 1 19 19 SER H H 1 8.502 0.04 . 1 . . . A 19 SER H . 30241 1 36 . 1 1 19 19 SER N N 15 126.324 0.40 . 1 . . . A 19 SER N . 30241 1 37 . 1 1 20 20 HIS HA H 1 4.610 0.04 . 1 . . . A 20 HIS HA . 30241 1 38 . 1 1 20 20 HIS HB2 H 1 2.997 0.04 . 2 . . . A 20 HIS HB2 . 30241 1 39 . 1 1 20 20 HIS HB3 H 1 3.076 0.04 . 2 . . . A 20 HIS HB3 . 30241 1 40 . 1 1 20 20 HIS C C 13 174.509 0.40 . 1 . . . A 20 HIS C . 30241 1 41 . 1 1 20 20 HIS CA C 13 55.778 0.40 . 1 . . . A 20 HIS CA . 30241 1 42 . 1 1 20 20 HIS CB C 13 30.353 0.40 . 1 . . . A 20 HIS CB . 30241 1 43 . 1 1 21 21 MET H H 1 8.115 0.04 . 1 . . . A 21 MET H . 30241 1 44 . 1 1 21 21 MET HA H 1 4.663 0.04 . 1 . . . A 21 MET HA . 30241 1 45 . 1 1 21 21 MET HB2 H 1 1.732 0.04 . 2 . . . A 21 MET HB2 . 30241 1 46 . 1 1 21 21 MET HB3 H 1 1.840 0.04 . 2 . . . A 21 MET HB3 . 30241 1 47 . 1 1 21 21 MET HG2 H 1 2.303 0.04 . 2 . . . A 21 MET HG2 . 30241 1 48 . 1 1 21 21 MET HG3 H 1 2.442 0.04 . 2 . . . A 21 MET HG3 . 30241 1 49 . 1 1 21 21 MET C C 13 176.283 0.40 . 1 . . . A 21 MET C . 30241 1 50 . 1 1 21 21 MET CA C 13 55.260 0.40 . 1 . . . A 21 MET CA . 30241 1 51 . 1 1 21 21 MET CB C 13 33.259 0.40 . 1 . . . A 21 MET CB . 30241 1 52 . 1 1 21 21 MET CG C 13 32.075 0.40 . 1 . . . A 21 MET CG . 30241 1 53 . 1 1 21 21 MET N N 15 121.856 0.40 . 1 . . . A 21 MET N . 30241 1 54 . 1 1 22 22 THR H H 1 8.692 0.04 . 1 . . . A 22 THR H . 30241 1 55 . 1 1 22 22 THR HA H 1 4.942 0.04 . 1 . . . A 22 THR HA . 30241 1 56 . 1 1 22 22 THR HB H 1 3.553 0.04 . 1 . . . A 22 THR HB . 30241 1 57 . 1 1 22 22 THR HG21 H 1 1.003 0.04 . 1 . . . A 22 THR HG21 . 30241 1 58 . 1 1 22 22 THR HG22 H 1 1.003 0.04 . 1 . . . A 22 THR HG22 . 30241 1 59 . 1 1 22 22 THR HG23 H 1 1.003 0.04 . 1 . . . A 22 THR HG23 . 30241 1 60 . 1 1 22 22 THR C C 13 173.571 0.40 . 1 . . . A 22 THR C . 30241 1 61 . 1 1 22 22 THR CA C 13 62.356 0.40 . 1 . . . A 22 THR CA . 30241 1 62 . 1 1 22 22 THR CB C 13 71.308 0.40 . 1 . . . A 22 THR CB . 30241 1 63 . 1 1 22 22 THR CG2 C 13 21.507 0.40 . 1 . . . A 22 THR CG2 . 30241 1 64 . 1 1 22 22 THR N N 15 120.352 0.40 . 1 . . . A 22 THR N . 30241 1 65 . 1 1 23 23 THR H H 1 8.731 0.04 . 1 . . . A 23 THR H . 30241 1 66 . 1 1 23 23 THR HA H 1 4.921 0.04 . 1 . . . A 23 THR HA . 30241 1 67 . 1 1 23 23 THR HB H 1 3.916 0.04 . 1 . . . A 23 THR HB . 30241 1 68 . 1 1 23 23 THR HG21 H 1 0.961 0.04 . 1 . . . A 23 THR HG21 . 30241 1 69 . 1 1 23 23 THR HG22 H 1 0.961 0.04 . 1 . . . A 23 THR HG22 . 30241 1 70 . 1 1 23 23 THR HG23 H 1 0.961 0.04 . 1 . . . A 23 THR HG23 . 30241 1 71 . 1 1 23 23 THR C C 13 172.818 0.40 . 1 . . . A 23 THR C . 30241 1 72 . 1 1 23 23 THR CA C 13 62.454 0.40 . 1 . . . A 23 THR CA . 30241 1 73 . 1 1 23 23 THR CB C 13 70.676 0.40 . 1 . . . A 23 THR CB . 30241 1 74 . 1 1 23 23 THR CG2 C 13 20.961 0.40 . 1 . . . A 23 THR CG2 . 30241 1 75 . 1 1 23 23 THR N N 15 124.393 0.40 . 1 . . . A 23 THR N . 30241 1 76 . 1 1 24 24 VAL H H 1 9.496 0.04 . 1 . . . A 24 VAL H . 30241 1 77 . 1 1 24 24 VAL HA H 1 4.939 0.04 . 1 . . . A 24 VAL HA . 30241 1 78 . 1 1 24 24 VAL HB H 1 2.170 0.04 . 1 . . . A 24 VAL HB . 30241 1 79 . 1 1 24 24 VAL HG11 H 1 1.083 0.04 . 2 . . . A 24 VAL HG11 . 30241 1 80 . 1 1 24 24 VAL HG12 H 1 1.083 0.04 . 2 . . . A 24 VAL HG12 . 30241 1 81 . 1 1 24 24 VAL HG13 H 1 1.083 0.04 . 2 . . . A 24 VAL HG13 . 30241 1 82 . 1 1 24 24 VAL HG21 H 1 0.881 0.04 . 2 . . . A 24 VAL HG21 . 30241 1 83 . 1 1 24 24 VAL HG22 H 1 0.881 0.04 . 2 . . . A 24 VAL HG22 . 30241 1 84 . 1 1 24 24 VAL HG23 H 1 0.881 0.04 . 2 . . . A 24 VAL HG23 . 30241 1 85 . 1 1 24 24 VAL C C 13 174.331 0.40 . 1 . . . A 24 VAL C . 30241 1 86 . 1 1 24 24 VAL CA C 13 61.465 0.40 . 1 . . . A 24 VAL CA . 30241 1 87 . 1 1 24 24 VAL CB C 13 33.420 0.40 . 1 . . . A 24 VAL CB . 30241 1 88 . 1 1 24 24 VAL CG1 C 13 23.474 0.40 . 2 . . . A 24 VAL CG1 . 30241 1 89 . 1 1 24 24 VAL CG2 C 13 21.112 0.40 . 2 . . . A 24 VAL CG2 . 30241 1 90 . 1 1 24 24 VAL N N 15 126.953 0.40 . 1 . . . A 24 VAL N . 30241 1 91 . 1 1 25 25 LYS H H 1 9.064 0.04 . 1 . . . A 25 LYS H . 30241 1 92 . 1 1 25 25 LYS HA H 1 5.172 0.04 . 1 . . . A 25 LYS HA . 30241 1 93 . 1 1 25 25 LYS HB2 H 1 1.120 0.04 . 2 . . . A 25 LYS HB2 . 30241 1 94 . 1 1 25 25 LYS HB3 H 1 1.565 0.04 . 2 . . . A 25 LYS HB3 . 30241 1 95 . 1 1 25 25 LYS HG2 H 1 1.056 0.04 . 2 . . . A 25 LYS HG2 . 30241 1 96 . 1 1 25 25 LYS HG3 H 1 1.149 0.04 . 2 . . . A 25 LYS HG3 . 30241 1 97 . 1 1 25 25 LYS HD2 H 1 1.377 0.04 . 2 . . . A 25 LYS HD2 . 30241 1 98 . 1 1 25 25 LYS HD3 H 1 1.377 0.04 . 2 . . . A 25 LYS HD3 . 30241 1 99 . 1 1 25 25 LYS HE2 H 1 2.784 0.04 . 2 . . . A 25 LYS HE2 . 30241 1 100 . 1 1 25 25 LYS HE3 H 1 2.784 0.04 . 2 . . . A 25 LYS HE3 . 30241 1 101 . 1 1 25 25 LYS C C 13 173.369 0.40 . 1 . . . A 25 LYS C . 30241 1 102 . 1 1 25 25 LYS CA C 13 55.005 0.40 . 1 . . . A 25 LYS CA . 30241 1 103 . 1 1 25 25 LYS CB C 13 36.499 0.40 . 1 . . . A 25 LYS CB . 30241 1 104 . 1 1 25 25 LYS CG C 13 25.332 0.40 . 1 . . . A 25 LYS CG . 30241 1 105 . 1 1 25 25 LYS CD C 13 29.622 0.40 . 1 . . . A 25 LYS CD . 30241 1 106 . 1 1 25 25 LYS CE C 13 41.795 0.40 . 1 . . . A 25 LYS CE . 30241 1 107 . 1 1 25 25 LYS N N 15 129.569 0.40 . 1 . . . A 25 LYS N . 30241 1 108 . 1 1 26 26 LEU H H 1 8.315 0.04 . 1 . . . A 26 LEU H . 30241 1 109 . 1 1 26 26 LEU HA H 1 4.774 0.04 . 1 . . . A 26 LEU HA . 30241 1 110 . 1 1 26 26 LEU HB2 H 1 1.138 0.04 . 2 . . . A 26 LEU HB2 . 30241 1 111 . 1 1 26 26 LEU HB3 H 1 1.646 0.04 . 2 . . . A 26 LEU HB3 . 30241 1 112 . 1 1 26 26 LEU HG H 1 1.299 0.04 . 1 . . . A 26 LEU HG . 30241 1 113 . 1 1 26 26 LEU HD11 H 1 0.489 0.04 . 2 . . . A 26 LEU HD11 . 30241 1 114 . 1 1 26 26 LEU HD12 H 1 0.489 0.04 . 2 . . . A 26 LEU HD12 . 30241 1 115 . 1 1 26 26 LEU HD13 H 1 0.489 0.04 . 2 . . . A 26 LEU HD13 . 30241 1 116 . 1 1 26 26 LEU HD21 H 1 0.513 0.04 . 2 . . . A 26 LEU HD21 . 30241 1 117 . 1 1 26 26 LEU HD22 H 1 0.513 0.04 . 2 . . . A 26 LEU HD22 . 30241 1 118 . 1 1 26 26 LEU HD23 H 1 0.513 0.04 . 2 . . . A 26 LEU HD23 . 30241 1 119 . 1 1 26 26 LEU C C 13 176.618 0.40 . 1 . . . A 26 LEU C . 30241 1 120 . 1 1 26 26 LEU CA C 13 54.110 0.40 . 1 . . . A 26 LEU CA . 30241 1 121 . 1 1 26 26 LEU CB C 13 43.898 0.40 . 1 . . . A 26 LEU CB . 30241 1 122 . 1 1 26 26 LEU CG C 13 27.663 0.40 . 1 . . . A 26 LEU CG . 30241 1 123 . 1 1 26 26 LEU CD1 C 13 25.756 0.40 . 2 . . . A 26 LEU CD1 . 30241 1 124 . 1 1 26 26 LEU CD2 C 13 25.035 0.40 . 2 . . . A 26 LEU CD2 . 30241 1 125 . 1 1 26 26 LEU N N 15 128.345 0.40 . 1 . . . A 26 LEU N . 30241 1 126 . 1 1 27 27 GLY H H 1 9.489 0.04 . 1 . . . A 27 GLY H . 30241 1 127 . 1 1 27 27 GLY HA2 H 1 3.578 0.04 . 2 . . . A 27 GLY HA2 . 30241 1 128 . 1 1 27 27 GLY HA3 H 1 3.823 0.04 . 2 . . . A 27 GLY HA3 . 30241 1 129 . 1 1 27 27 GLY C C 13 174.645 0.40 . 1 . . . A 27 GLY C . 30241 1 130 . 1 1 27 27 GLY CA C 13 47.372 0.40 . 1 . . . A 27 GLY CA . 30241 1 131 . 1 1 27 27 GLY N N 15 118.500 0.40 . 1 . . . A 27 GLY N . 30241 1 132 . 1 1 28 28 ASP H H 1 8.731 0.04 . 1 . . . A 28 ASP H . 30241 1 133 . 1 1 28 28 ASP HA H 1 4.633 0.04 . 1 . . . A 28 ASP HA . 30241 1 134 . 1 1 28 28 ASP HB2 H 1 2.488 0.04 . 2 . . . A 28 ASP HB2 . 30241 1 135 . 1 1 28 28 ASP HB3 H 1 2.729 0.04 . 2 . . . A 28 ASP HB3 . 30241 1 136 . 1 1 28 28 ASP C C 13 175.933 0.40 . 1 . . . A 28 ASP C . 30241 1 137 . 1 1 28 28 ASP CA C 13 54.566 0.40 . 1 . . . A 28 ASP CA . 30241 1 138 . 1 1 28 28 ASP CB C 13 41.118 0.40 . 1 . . . A 28 ASP CB . 30241 1 139 . 1 1 28 28 ASP N N 15 126.414 0.40 . 1 . . . A 28 ASP N . 30241 1 140 . 1 1 29 29 ILE H H 1 8.212 0.04 . 1 . . . A 29 ILE H . 30241 1 141 . 1 1 29 29 ILE HA H 1 4.035 0.04 . 1 . . . A 29 ILE HA . 30241 1 142 . 1 1 29 29 ILE HB H 1 2.130 0.04 . 1 . . . A 29 ILE HB . 30241 1 143 . 1 1 29 29 ILE HG12 H 1 1.125 0.04 . 2 . . . A 29 ILE HG12 . 30241 1 144 . 1 1 29 29 ILE HG13 H 1 1.557 0.04 . 2 . . . A 29 ILE HG13 . 30241 1 145 . 1 1 29 29 ILE HG21 H 1 0.818 0.04 . 1 . . . A 29 ILE HG21 . 30241 1 146 . 1 1 29 29 ILE HG22 H 1 0.818 0.04 . 1 . . . A 29 ILE HG22 . 30241 1 147 . 1 1 29 29 ILE HG23 H 1 0.818 0.04 . 1 . . . A 29 ILE HG23 . 30241 1 148 . 1 1 29 29 ILE HD11 H 1 0.791 0.04 . 1 . . . A 29 ILE HD11 . 30241 1 149 . 1 1 29 29 ILE HD12 H 1 0.791 0.04 . 1 . . . A 29 ILE HD12 . 30241 1 150 . 1 1 29 29 ILE HD13 H 1 0.791 0.04 . 1 . . . A 29 ILE HD13 . 30241 1 151 . 1 1 29 29 ILE C C 13 175.386 0.40 . 1 . . . A 29 ILE C . 30241 1 152 . 1 1 29 29 ILE CA C 13 61.302 0.40 . 1 . . . A 29 ILE CA . 30241 1 153 . 1 1 29 29 ILE CB C 13 38.183 0.40 . 1 . . . A 29 ILE CB . 30241 1 154 . 1 1 29 29 ILE CG1 C 13 27.471 0.40 . 1 . . . A 29 ILE CG1 . 30241 1 155 . 1 1 29 29 ILE CG2 C 13 17.234 0.40 . 1 . . . A 29 ILE CG2 . 30241 1 156 . 1 1 29 29 ILE CD1 C 13 12.549 0.40 . 1 . . . A 29 ILE CD1 . 30241 1 157 . 1 1 29 29 ILE N N 15 122.440 0.40 . 1 . . . A 29 ILE N . 30241 1 158 . 1 1 30 30 LYS H H 1 8.398 0.04 . 1 . . . A 30 LYS H . 30241 1 159 . 1 1 30 30 LYS HA H 1 5.151 0.04 . 1 . . . A 30 LYS HA . 30241 1 160 . 1 1 30 30 LYS HB2 H 1 1.448 0.04 . 2 . . . A 30 LYS HB2 . 30241 1 161 . 1 1 30 30 LYS HB3 H 1 1.530 0.04 . 2 . . . A 30 LYS HB3 . 30241 1 162 . 1 1 30 30 LYS HG2 H 1 1.028 0.04 . 2 . . . A 30 LYS HG2 . 30241 1 163 . 1 1 30 30 LYS HG3 H 1 1.216 0.04 . 2 . . . A 30 LYS HG3 . 30241 1 164 . 1 1 30 30 LYS HD2 H 1 1.526 0.04 . 2 . . . A 30 LYS HD2 . 30241 1 165 . 1 1 30 30 LYS HD3 H 1 1.526 0.04 . 2 . . . A 30 LYS HD3 . 30241 1 166 . 1 1 30 30 LYS HE2 H 1 2.791 0.04 . 2 . . . A 30 LYS HE2 . 30241 1 167 . 1 1 30 30 LYS HE3 H 1 2.791 0.04 . 2 . . . A 30 LYS HE3 . 30241 1 168 . 1 1 30 30 LYS C C 13 175.395 0.40 . 1 . . . A 30 LYS C . 30241 1 169 . 1 1 30 30 LYS CA C 13 54.857 0.40 . 1 . . . A 30 LYS CA . 30241 1 170 . 1 1 30 30 LYS CB C 13 35.146 0.40 . 1 . . . A 30 LYS CB . 30241 1 171 . 1 1 30 30 LYS CG C 13 25.018 0.40 . 1 . . . A 30 LYS CG . 30241 1 172 . 1 1 30 30 LYS CD C 13 29.285 0.40 . 1 . . . A 30 LYS CD . 30241 1 173 . 1 1 30 30 LYS CE C 13 41.864 0.40 . 1 . . . A 30 LYS CE . 30241 1 174 . 1 1 30 30 LYS N N 15 127.335 0.40 . 1 . . . A 30 LYS N . 30241 1 175 . 1 1 31 31 VAL H H 1 8.784 0.04 . 1 . . . A 31 VAL H . 30241 1 176 . 1 1 31 31 VAL HA H 1 4.228 0.04 . 1 . . . A 31 VAL HA . 30241 1 177 . 1 1 31 31 VAL HB H 1 1.762 0.04 . 1 . . . A 31 VAL HB . 30241 1 178 . 1 1 31 31 VAL HG11 H 1 0.388 0.04 . 2 . . . A 31 VAL HG11 . 30241 1 179 . 1 1 31 31 VAL HG12 H 1 0.388 0.04 . 2 . . . A 31 VAL HG12 . 30241 1 180 . 1 1 31 31 VAL HG13 H 1 0.388 0.04 . 2 . . . A 31 VAL HG13 . 30241 1 181 . 1 1 31 31 VAL HG21 H 1 0.829 0.04 . 2 . . . A 31 VAL HG21 . 30241 1 182 . 1 1 31 31 VAL HG22 H 1 0.829 0.04 . 2 . . . A 31 VAL HG22 . 30241 1 183 . 1 1 31 31 VAL HG23 H 1 0.829 0.04 . 2 . . . A 31 VAL HG23 . 30241 1 184 . 1 1 31 31 VAL C C 13 174.566 0.40 . 1 . . . A 31 VAL C . 30241 1 185 . 1 1 31 31 VAL CA C 13 61.209 0.40 . 1 . . . A 31 VAL CA . 30241 1 186 . 1 1 31 31 VAL CB C 13 35.136 0.40 . 1 . . . A 31 VAL CB . 30241 1 187 . 1 1 31 31 VAL CG1 C 13 22.199 0.40 . 2 . . . A 31 VAL CG1 . 30241 1 188 . 1 1 31 31 VAL CG2 C 13 20.984 0.40 . 2 . . . A 31 VAL CG2 . 30241 1 189 . 1 1 31 31 VAL N N 15 123.989 0.40 . 1 . . . A 31 VAL N . 30241 1 190 . 1 1 32 32 THR H H 1 8.228 0.04 . 1 . . . A 32 THR H . 30241 1 191 . 1 1 32 32 THR HA H 1 5.002 0.04 . 1 . . . A 32 THR HA . 30241 1 192 . 1 1 32 32 THR HB H 1 3.822 0.04 . 1 . . . A 32 THR HB . 30241 1 193 . 1 1 32 32 THR HG21 H 1 1.022 0.04 . 1 . . . A 32 THR HG21 . 30241 1 194 . 1 1 32 32 THR HG22 H 1 1.022 0.04 . 1 . . . A 32 THR HG22 . 30241 1 195 . 1 1 32 32 THR HG23 H 1 1.022 0.04 . 1 . . . A 32 THR HG23 . 30241 1 196 . 1 1 32 32 THR C C 13 173.407 0.40 . 1 . . . A 32 THR C . 30241 1 197 . 1 1 32 32 THR CA C 13 61.177 0.40 . 1 . . . A 32 THR CA . 30241 1 198 . 1 1 32 32 THR CB C 13 70.785 0.40 . 1 . . . A 32 THR CB . 30241 1 199 . 1 1 32 32 THR CG2 C 13 22.088 0.40 . 1 . . . A 32 THR CG2 . 30241 1 200 . 1 1 32 32 THR N N 15 118.825 0.40 . 1 . . . A 32 THR N . 30241 1 201 . 1 1 33 33 PHE H H 1 8.919 0.04 . 1 . . . A 33 PHE H . 30241 1 202 . 1 1 33 33 PHE HA H 1 4.617 0.04 . 1 . . . A 33 PHE HA . 30241 1 203 . 1 1 33 33 PHE HB2 H 1 2.633 0.04 . 2 . . . A 33 PHE HB2 . 30241 1 204 . 1 1 33 33 PHE HB3 H 1 3.142 0.04 . 2 . . . A 33 PHE HB3 . 30241 1 205 . 1 1 33 33 PHE HD1 H 1 7.101 0.04 . 3 . . . A 33 PHE HD1 . 30241 1 206 . 1 1 33 33 PHE HD2 H 1 7.101 0.04 . 3 . . . A 33 PHE HD2 . 30241 1 207 . 1 1 33 33 PHE CA C 13 56.973 0.40 . 1 . . . A 33 PHE CA . 30241 1 208 . 1 1 33 33 PHE CB C 13 44.428 0.40 . 1 . . . A 33 PHE CB . 30241 1 209 . 1 1 33 33 PHE CD1 C 13 131.925 0.40 . 3 . . . A 33 PHE CD1 . 30241 1 210 . 1 1 33 33 PHE CD2 C 13 131.925 0.40 . 3 . . . A 33 PHE CD2 . 30241 1 211 . 1 1 33 33 PHE N N 15 119.993 0.40 . 1 . . . A 33 PHE N . 30241 1 212 . 1 1 36 36 PRO HA H 1 4.094 0.04 . 1 . . . A 36 PRO HA . 30241 1 213 . 1 1 36 36 PRO HB2 H 1 1.905 0.04 . 2 . . . A 36 PRO HB2 . 30241 1 214 . 1 1 36 36 PRO HB3 H 1 2.283 0.04 . 2 . . . A 36 PRO HB3 . 30241 1 215 . 1 1 36 36 PRO HG2 H 1 1.942 0.04 . 2 . . . A 36 PRO HG2 . 30241 1 216 . 1 1 36 36 PRO HG3 H 1 1.996 0.04 . 2 . . . A 36 PRO HG3 . 30241 1 217 . 1 1 36 36 PRO HD2 H 1 3.851 0.04 . 2 . . . A 36 PRO HD2 . 30241 1 218 . 1 1 36 36 PRO HD3 H 1 3.851 0.04 . 2 . . . A 36 PRO HD3 . 30241 1 219 . 1 1 36 36 PRO C C 13 178.604 0.40 . 1 . . . A 36 PRO C . 30241 1 220 . 1 1 36 36 PRO CA C 13 64.785 0.40 . 1 . . . A 36 PRO CA . 30241 1 221 . 1 1 36 36 PRO CB C 13 32.092 0.40 . 1 . . . A 36 PRO CB . 30241 1 222 . 1 1 36 36 PRO CG C 13 27.023 0.40 . 1 . . . A 36 PRO CG . 30241 1 223 . 1 1 36 36 PRO CD C 13 51.409 0.40 . 1 . . . A 36 PRO CD . 30241 1 224 . 1 1 37 37 GLU H H 1 7.922 0.04 . 1 . . . A 37 GLU H . 30241 1 225 . 1 1 37 37 GLU HA H 1 3.954 0.04 . 1 . . . A 37 GLU HA . 30241 1 226 . 1 1 37 37 GLU HB2 H 1 1.945 0.04 . 2 . . . A 37 GLU HB2 . 30241 1 227 . 1 1 37 37 GLU HB3 H 1 2.036 0.04 . 2 . . . A 37 GLU HB3 . 30241 1 228 . 1 1 37 37 GLU HG2 H 1 2.197 0.04 . 2 . . . A 37 GLU HG2 . 30241 1 229 . 1 1 37 37 GLU HG3 H 1 2.197 0.04 . 2 . . . A 37 GLU HG3 . 30241 1 230 . 1 1 37 37 GLU C C 13 179.494 0.40 . 1 . . . A 37 GLU C . 30241 1 231 . 1 1 37 37 GLU CA C 13 59.412 0.40 . 1 . . . A 37 GLU CA . 30241 1 232 . 1 1 37 37 GLU CB C 13 28.704 0.40 . 1 . . . A 37 GLU CB . 30241 1 233 . 1 1 37 37 GLU CG C 13 36.365 0.40 . 1 . . . A 37 GLU CG . 30241 1 234 . 1 1 37 37 GLU N N 15 119.431 0.40 . 1 . . . A 37 GLU N . 30241 1 235 . 1 1 38 38 LYS H H 1 7.663 0.04 . 1 . . . A 38 LYS H . 30241 1 236 . 1 1 38 38 LYS HA H 1 3.759 0.04 . 1 . . . A 38 LYS HA . 30241 1 237 . 1 1 38 38 LYS HB2 H 1 1.797 0.04 . 2 . . . A 38 LYS HB2 . 30241 1 238 . 1 1 38 38 LYS HB3 H 1 1.797 0.04 . 2 . . . A 38 LYS HB3 . 30241 1 239 . 1 1 38 38 LYS HG2 H 1 1.349 0.04 . 2 . . . A 38 LYS HG2 . 30241 1 240 . 1 1 38 38 LYS HG3 H 1 1.480 0.04 . 2 . . . A 38 LYS HG3 . 30241 1 241 . 1 1 38 38 LYS HD2 H 1 1.740 0.04 . 2 . . . A 38 LYS HD2 . 30241 1 242 . 1 1 38 38 LYS HD3 H 1 1.796 0.04 . 2 . . . A 38 LYS HD3 . 30241 1 243 . 1 1 38 38 LYS HE2 H 1 2.962 0.04 . 2 . . . A 38 LYS HE2 . 30241 1 244 . 1 1 38 38 LYS HE3 H 1 2.962 0.04 . 2 . . . A 38 LYS HE3 . 30241 1 245 . 1 1 38 38 LYS C C 13 179.004 0.40 . 1 . . . A 38 LYS C . 30241 1 246 . 1 1 38 38 LYS CA C 13 59.017 0.40 . 1 . . . A 38 LYS CA . 30241 1 247 . 1 1 38 38 LYS CB C 13 32.250 0.40 . 1 . . . A 38 LYS CB . 30241 1 248 . 1 1 38 38 LYS CG C 13 25.803 0.40 . 1 . . . A 38 LYS CG . 30241 1 249 . 1 1 38 38 LYS CD C 13 29.430 0.40 . 1 . . . A 38 LYS CD . 30241 1 250 . 1 1 38 38 LYS CE C 13 42.132 0.40 . 1 . . . A 38 LYS CE . 30241 1 251 . 1 1 38 38 LYS N N 15 119.919 0.40 . 1 . . . A 38 LYS N . 30241 1 252 . 1 1 39 39 ALA H H 1 6.970 0.04 . 1 . . . A 39 ALA H . 30241 1 253 . 1 1 39 39 ALA HA H 1 2.355 0.04 . 1 . . . A 39 ALA HA . 30241 1 254 . 1 1 39 39 ALA HB1 H 1 1.037 0.04 . 1 . . . A 39 ALA HB1 . 30241 1 255 . 1 1 39 39 ALA HB2 H 1 1.037 0.04 . 1 . . . A 39 ALA HB2 . 30241 1 256 . 1 1 39 39 ALA HB3 H 1 1.037 0.04 . 1 . . . A 39 ALA HB3 . 30241 1 257 . 1 1 39 39 ALA C C 13 178.042 0.40 . 1 . . . A 39 ALA C . 30241 1 258 . 1 1 39 39 ALA CA C 13 54.017 0.40 . 1 . . . A 39 ALA CA . 30241 1 259 . 1 1 39 39 ALA CB C 13 19.368 0.40 . 1 . . . A 39 ALA CB . 30241 1 260 . 1 1 39 39 ALA N N 15 121.205 0.40 . 1 . . . A 39 ALA N . 30241 1 261 . 1 1 40 40 LYS H H 1 7.815 0.04 . 1 . . . A 40 LYS H . 30241 1 262 . 1 1 40 40 LYS HA H 1 3.538 0.04 . 1 . . . A 40 LYS HA . 30241 1 263 . 1 1 40 40 LYS HB2 H 1 1.712 0.04 . 2 . . . A 40 LYS HB2 . 30241 1 264 . 1 1 40 40 LYS HB3 H 1 1.777 0.04 . 2 . . . A 40 LYS HB3 . 30241 1 265 . 1 1 40 40 LYS HG2 H 1 1.225 0.04 . 2 . . . A 40 LYS HG2 . 30241 1 266 . 1 1 40 40 LYS HG3 H 1 1.318 0.04 . 2 . . . A 40 LYS HG3 . 30241 1 267 . 1 1 40 40 LYS HD2 H 1 1.564 0.04 . 2 . . . A 40 LYS HD2 . 30241 1 268 . 1 1 40 40 LYS HD3 H 1 1.564 0.04 . 2 . . . A 40 LYS HD3 . 30241 1 269 . 1 1 40 40 LYS HE2 H 1 2.729 0.04 . 2 . . . A 40 LYS HE2 . 30241 1 270 . 1 1 40 40 LYS HE3 H 1 2.729 0.04 . 2 . . . A 40 LYS HE3 . 30241 1 271 . 1 1 40 40 LYS CA C 13 60.141 0.40 . 1 . . . A 40 LYS CA . 30241 1 272 . 1 1 40 40 LYS CB C 13 31.965 0.40 . 1 . . . A 40 LYS CB . 30241 1 273 . 1 1 40 40 LYS CG C 13 25.663 0.40 . 1 . . . A 40 LYS CG . 30241 1 274 . 1 1 40 40 LYS CD C 13 29.209 0.40 . 1 . . . A 40 LYS CD . 30241 1 275 . 1 1 40 40 LYS CE C 13 41.766 0.40 . 1 . . . A 40 LYS CE . 30241 1 276 . 1 1 40 40 LYS N N 15 117.658 0.40 . 1 . . . A 40 LYS N . 30241 1 277 . 1 1 41 41 LYS H H 1 7.563 0.04 . 1 . . . A 41 LYS H . 30241 1 278 . 1 1 41 41 LYS HA H 1 3.916 0.04 . 1 . . . A 41 LYS HA . 30241 1 279 . 1 1 41 41 LYS HB2 H 1 1.724 0.04 . 2 . . . A 41 LYS HB2 . 30241 1 280 . 1 1 41 41 LYS HB3 H 1 1.767 0.04 . 2 . . . A 41 LYS HB3 . 30241 1 281 . 1 1 41 41 LYS HG2 H 1 1.370 0.04 . 2 . . . A 41 LYS HG2 . 30241 1 282 . 1 1 41 41 LYS HG3 H 1 1.508 0.04 . 2 . . . A 41 LYS HG3 . 30241 1 283 . 1 1 41 41 LYS HD2 H 1 1.573 0.04 . 2 . . . A 41 LYS HD2 . 30241 1 284 . 1 1 41 41 LYS HD3 H 1 1.606 0.04 . 2 . . . A 41 LYS HD3 . 30241 1 285 . 1 1 41 41 LYS HE2 H 1 2.875 0.04 . 2 . . . A 41 LYS HE2 . 30241 1 286 . 1 1 41 41 LYS HE3 H 1 2.875 0.04 . 2 . . . A 41 LYS HE3 . 30241 1 287 . 1 1 41 41 LYS CA C 13 59.356 0.40 . 1 . . . A 41 LYS CA . 30241 1 288 . 1 1 41 41 LYS CB C 13 32.290 0.40 . 1 . . . A 41 LYS CB . 30241 1 289 . 1 1 41 41 LYS CG C 13 25.373 0.40 . 1 . . . A 41 LYS CG . 30241 1 290 . 1 1 41 41 LYS CD C 13 29.103 0.40 . 1 . . . A 41 LYS CD . 30241 1 291 . 1 1 41 41 LYS CE C 13 41.969 0.40 . 1 . . . A 41 LYS CE . 30241 1 292 . 1 1 41 41 LYS N N 15 118.107 0.40 . 1 . . . A 41 LYS N . 30241 1 293 . 1 1 42 42 TYR H H 1 7.577 0.04 . 1 . . . A 42 TYR H . 30241 1 294 . 1 1 42 42 TYR HA H 1 4.216 0.04 . 1 . . . A 42 TYR HA . 30241 1 295 . 1 1 42 42 TYR HB2 H 1 2.653 0.04 . 2 . . . A 42 TYR HB2 . 30241 1 296 . 1 1 42 42 TYR HB3 H 1 2.927 0.04 . 2 . . . A 42 TYR HB3 . 30241 1 297 . 1 1 42 42 TYR HD1 H 1 7.061 0.04 . 3 . . . A 42 TYR HD1 . 30241 1 298 . 1 1 42 42 TYR HD2 H 1 7.061 0.04 . 3 . . . A 42 TYR HD2 . 30241 1 299 . 1 1 42 42 TYR C C 13 177.077 0.40 . 1 . . . A 42 TYR C . 30241 1 300 . 1 1 42 42 TYR CA C 13 61.211 0.40 . 1 . . . A 42 TYR CA . 30241 1 301 . 1 1 42 42 TYR CB C 13 39.005 0.40 . 1 . . . A 42 TYR CB . 30241 1 302 . 1 1 42 42 TYR CD1 C 13 132.875 0.40 . 3 . . . A 42 TYR CD1 . 30241 1 303 . 1 1 42 42 TYR CD2 C 13 132.875 0.40 . 3 . . . A 42 TYR CD2 . 30241 1 304 . 1 1 42 42 TYR N N 15 121.519 0.40 . 1 . . . A 42 TYR N . 30241 1 305 . 1 1 43 43 ALA H H 1 8.468 0.04 . 1 . . . A 43 ALA H . 30241 1 306 . 1 1 43 43 ALA HA H 1 3.611 0.04 . 1 . . . A 43 ALA HA . 30241 1 307 . 1 1 43 43 ALA HB1 H 1 1.324 0.04 . 1 . . . A 43 ALA HB1 . 30241 1 308 . 1 1 43 43 ALA HB2 H 1 1.324 0.04 . 1 . . . A 43 ALA HB2 . 30241 1 309 . 1 1 43 43 ALA HB3 H 1 1.324 0.04 . 1 . . . A 43 ALA HB3 . 30241 1 310 . 1 1 43 43 ALA C C 13 178.658 0.40 . 1 . . . A 43 ALA C . 30241 1 311 . 1 1 43 43 ALA CA C 13 55.118 0.40 . 1 . . . A 43 ALA CA . 30241 1 312 . 1 1 43 43 ALA CB C 13 19.240 0.40 . 1 . . . A 43 ALA CB . 30241 1 313 . 1 1 43 43 ALA N N 15 120.397 0.40 . 1 . . . A 43 ALA N . 30241 1 314 . 1 1 44 44 GLN H H 1 8.149 0.04 . 1 . . . A 44 GLN H . 30241 1 315 . 1 1 44 44 GLN HA H 1 3.727 0.04 . 1 . . . A 44 GLN HA . 30241 1 316 . 1 1 44 44 GLN HB2 H 1 1.932 0.04 . 2 . . . A 44 GLN HB2 . 30241 1 317 . 1 1 44 44 GLN HB3 H 1 2.096 0.04 . 2 . . . A 44 GLN HB3 . 30241 1 318 . 1 1 44 44 GLN HG2 H 1 2.336 0.04 . 2 . . . A 44 GLN HG2 . 30241 1 319 . 1 1 44 44 GLN HG3 H 1 2.468 0.04 . 2 . . . A 44 GLN HG3 . 30241 1 320 . 1 1 44 44 GLN C C 13 178.631 0.40 . 1 . . . A 44 GLN C . 30241 1 321 . 1 1 44 44 GLN CA C 13 58.612 0.40 . 1 . . . A 44 GLN CA . 30241 1 322 . 1 1 44 44 GLN CB C 13 28.163 0.40 . 1 . . . A 44 GLN CB . 30241 1 323 . 1 1 44 44 GLN CG C 13 34.023 0.40 . 1 . . . A 44 GLN CG . 30241 1 324 . 1 1 44 44 GLN N N 15 114.829 0.40 . 1 . . . A 44 GLN N . 30241 1 325 . 1 1 45 45 LYS H H 1 7.565 0.04 . 1 . . . A 45 LYS H . 30241 1 326 . 1 1 45 45 LYS HA H 1 3.939 0.04 . 1 . . . A 45 LYS HA . 30241 1 327 . 1 1 45 45 LYS HB2 H 1 1.815 0.04 . 2 . . . A 45 LYS HB2 . 30241 1 328 . 1 1 45 45 LYS HB3 H 1 1.914 0.04 . 2 . . . A 45 LYS HB3 . 30241 1 329 . 1 1 45 45 LYS HG2 H 1 1.171 0.04 . 2 . . . A 45 LYS HG2 . 30241 1 330 . 1 1 45 45 LYS HG3 H 1 1.436 0.04 . 2 . . . A 45 LYS HG3 . 30241 1 331 . 1 1 45 45 LYS HD2 H 1 1.602 0.04 . 2 . . . A 45 LYS HD2 . 30241 1 332 . 1 1 45 45 LYS HD3 H 1 1.648 0.04 . 2 . . . A 45 LYS HD3 . 30241 1 333 . 1 1 45 45 LYS HE2 H 1 2.878 0.04 . 2 . . . A 45 LYS HE2 . 30241 1 334 . 1 1 45 45 LYS HE3 H 1 2.878 0.04 . 2 . . . A 45 LYS HE3 . 30241 1 335 . 1 1 45 45 LYS C C 13 178.768 0.40 . 1 . . . A 45 LYS C . 30241 1 336 . 1 1 45 45 LYS CA C 13 59.484 0.40 . 1 . . . A 45 LYS CA . 30241 1 337 . 1 1 45 45 LYS CB C 13 31.651 0.40 . 1 . . . A 45 LYS CB . 30241 1 338 . 1 1 45 45 LYS CG C 13 24.826 0.40 . 1 . . . A 45 LYS CG . 30241 1 339 . 1 1 45 45 LYS CD C 13 29.465 0.40 . 1 . . . A 45 LYS CD . 30241 1 340 . 1 1 45 45 LYS CE C 13 42.039 0.40 . 1 . . . A 45 LYS CE . 30241 1 341 . 1 1 45 45 LYS N N 15 121.901 0.40 . 1 . . . A 45 LYS N . 30241 1 342 . 1 1 46 46 LEU H H 1 7.817 0.04 . 1 . . . A 46 LEU H . 30241 1 343 . 1 1 46 46 LEU HA H 1 3.810 0.04 . 1 . . . A 46 LEU HA . 30241 1 344 . 1 1 46 46 LEU HB2 H 1 1.219 0.04 . 2 . . . A 46 LEU HB2 . 30241 1 345 . 1 1 46 46 LEU HB3 H 1 1.780 0.04 . 2 . . . A 46 LEU HB3 . 30241 1 346 . 1 1 46 46 LEU HG H 1 1.240 0.04 . 1 . . . A 46 LEU HG . 30241 1 347 . 1 1 46 46 LEU HD11 H 1 0.620 0.04 . 2 . . . A 46 LEU HD11 . 30241 1 348 . 1 1 46 46 LEU HD12 H 1 0.620 0.04 . 2 . . . A 46 LEU HD12 . 30241 1 349 . 1 1 46 46 LEU HD13 H 1 0.620 0.04 . 2 . . . A 46 LEU HD13 . 30241 1 350 . 1 1 46 46 LEU HD21 H 1 0.672 0.04 . 2 . . . A 46 LEU HD21 . 30241 1 351 . 1 1 46 46 LEU HD22 H 1 0.672 0.04 . 2 . . . A 46 LEU HD22 . 30241 1 352 . 1 1 46 46 LEU HD23 H 1 0.672 0.04 . 2 . . . A 46 LEU HD23 . 30241 1 353 . 1 1 46 46 LEU C C 13 178.797 0.40 . 1 . . . A 46 LEU C . 30241 1 354 . 1 1 46 46 LEU CA C 13 57.455 0.40 . 1 . . . A 46 LEU CA . 30241 1 355 . 1 1 46 46 LEU CB C 13 42.556 0.40 . 1 . . . A 46 LEU CB . 30241 1 356 . 1 1 46 46 LEU CG C 13 25.838 0.40 . 1 . . . A 46 LEU CG . 30241 1 357 . 1 1 46 46 LEU CD1 C 13 25.745 0.40 . 2 . . . A 46 LEU CD1 . 30241 1 358 . 1 1 46 46 LEU CD2 C 13 22.210 0.40 . 2 . . . A 46 LEU CD2 . 30241 1 359 . 1 1 46 46 LEU N N 15 118.309 0.40 . 1 . . . A 46 LEU N . 30241 1 360 . 1 1 47 47 ALA H H 1 8.452 0.04 . 1 . . . A 47 ALA H . 30241 1 361 . 1 1 47 47 ALA HA H 1 3.483 0.04 . 1 . . . A 47 ALA HA . 30241 1 362 . 1 1 47 47 ALA HB1 H 1 1.228 0.04 . 1 . . . A 47 ALA HB1 . 30241 1 363 . 1 1 47 47 ALA HB2 H 1 1.228 0.04 . 1 . . . A 47 ALA HB2 . 30241 1 364 . 1 1 47 47 ALA HB3 H 1 1.228 0.04 . 1 . . . A 47 ALA HB3 . 30241 1 365 . 1 1 47 47 ALA C C 13 179.644 0.40 . 1 . . . A 47 ALA C . 30241 1 366 . 1 1 47 47 ALA CA C 13 55.507 0.40 . 1 . . . A 47 ALA CA . 30241 1 367 . 1 1 47 47 ALA CB C 13 17.571 0.40 . 1 . . . A 47 ALA CB . 30241 1 368 . 1 1 47 47 ALA N N 15 119.791 0.40 . 1 . . . A 47 ALA N . 30241 1 369 . 1 1 48 48 LYS H H 1 7.476 0.04 . 1 . . . A 48 LYS H . 30241 1 370 . 1 1 48 48 LYS HA H 1 4.026 0.04 . 1 . . . A 48 LYS HA . 30241 1 371 . 1 1 48 48 LYS HB2 H 1 1.836 0.04 . 2 . . . A 48 LYS HB2 . 30241 1 372 . 1 1 48 48 LYS HB3 H 1 1.890 0.04 . 2 . . . A 48 LYS HB3 . 30241 1 373 . 1 1 48 48 LYS HG2 H 1 1.321 0.04 . 2 . . . A 48 LYS HG2 . 30241 1 374 . 1 1 48 48 LYS HG3 H 1 1.448 0.04 . 2 . . . A 48 LYS HG3 . 30241 1 375 . 1 1 48 48 LYS HD2 H 1 1.606 0.04 . 2 . . . A 48 LYS HD2 . 30241 1 376 . 1 1 48 48 LYS HD3 H 1 1.606 0.04 . 2 . . . A 48 LYS HD3 . 30241 1 377 . 1 1 48 48 LYS HE2 H 1 2.870 0.04 . 2 . . . A 48 LYS HE2 . 30241 1 378 . 1 1 48 48 LYS HE3 H 1 2.870 0.04 . 2 . . . A 48 LYS HE3 . 30241 1 379 . 1 1 48 48 LYS C C 13 179.412 0.40 . 1 . . . A 48 LYS C . 30241 1 380 . 1 1 48 48 LYS CA C 13 58.789 0.40 . 1 . . . A 48 LYS CA . 30241 1 381 . 1 1 48 48 LYS CB C 13 32.276 0.40 . 1 . . . A 48 LYS CB . 30241 1 382 . 1 1 48 48 LYS CG C 13 24.760 0.40 . 1 . . . A 48 LYS CG . 30241 1 383 . 1 1 48 48 LYS CD C 13 29.099 0.40 . 1 . . . A 48 LYS CD . 30241 1 384 . 1 1 48 48 LYS CE C 13 42.050 0.40 . 1 . . . A 48 LYS CE . 30241 1 385 . 1 1 48 48 LYS N N 15 116.625 0.40 . 1 . . . A 48 LYS N . 30241 1 386 . 1 1 49 49 ILE H H 1 7.806 0.04 . 1 . . . A 49 ILE H . 30241 1 387 . 1 1 49 49 ILE HA H 1 3.498 0.04 . 1 . . . A 49 ILE HA . 30241 1 388 . 1 1 49 49 ILE HB H 1 1.404 0.04 . 1 . . . A 49 ILE HB . 30241 1 389 . 1 1 49 49 ILE HG12 H 1 0.885 0.04 . 2 . . . A 49 ILE HG12 . 30241 1 390 . 1 1 49 49 ILE HG13 H 1 1.387 0.04 . 2 . . . A 49 ILE HG13 . 30241 1 391 . 1 1 49 49 ILE HG21 H 1 0.124 0.04 . 1 . . . A 49 ILE HG21 . 30241 1 392 . 1 1 49 49 ILE HG22 H 1 0.124 0.04 . 1 . . . A 49 ILE HG22 . 30241 1 393 . 1 1 49 49 ILE HG23 H 1 0.124 0.04 . 1 . . . A 49 ILE HG23 . 30241 1 394 . 1 1 49 49 ILE HD11 H 1 0.603 0.04 . 1 . . . A 49 ILE HD11 . 30241 1 395 . 1 1 49 49 ILE HD12 H 1 0.603 0.04 . 1 . . . A 49 ILE HD12 . 30241 1 396 . 1 1 49 49 ILE HD13 H 1 0.603 0.04 . 1 . . . A 49 ILE HD13 . 30241 1 397 . 1 1 49 49 ILE C C 13 177.987 0.40 . 1 . . . A 49 ILE C . 30241 1 398 . 1 1 49 49 ILE CA C 13 64.935 0.40 . 1 . . . A 49 ILE CA . 30241 1 399 . 1 1 49 49 ILE CB C 13 38.535 0.40 . 1 . . . A 49 ILE CB . 30241 1 400 . 1 1 49 49 ILE CG1 C 13 28.245 0.40 . 1 . . . A 49 ILE CG1 . 30241 1 401 . 1 1 49 49 ILE CG2 C 13 16.083 0.40 . 1 . . . A 49 ILE CG2 . 30241 1 402 . 1 1 49 49 ILE CD1 C 13 13.595 0.40 . 1 . . . A 49 ILE CD1 . 30241 1 403 . 1 1 49 49 ILE N N 15 119.162 0.40 . 1 . . . A 49 ILE N . 30241 1 404 . 1 1 50 50 TYR H H 1 7.783 0.04 . 1 . . . A 50 TYR H . 30241 1 405 . 1 1 50 50 TYR HA H 1 4.369 0.04 . 1 . . . A 50 TYR HA . 30241 1 406 . 1 1 50 50 TYR HB2 H 1 2.346 0.04 . 2 . . . A 50 TYR HB2 . 30241 1 407 . 1 1 50 50 TYR HB3 H 1 3.158 0.04 . 2 . . . A 50 TYR HB3 . 30241 1 408 . 1 1 50 50 TYR HD1 H 1 7.141 0.04 . 3 . . . A 50 TYR HD1 . 30241 1 409 . 1 1 50 50 TYR HD2 H 1 7.141 0.04 . 3 . . . A 50 TYR HD2 . 30241 1 410 . 1 1 50 50 TYR C C 13 178.426 0.40 . 1 . . . A 50 TYR C . 30241 1 411 . 1 1 50 50 TYR CA C 13 58.606 0.40 . 1 . . . A 50 TYR CA . 30241 1 412 . 1 1 50 50 TYR CB C 13 38.551 0.40 . 1 . . . A 50 TYR CB . 30241 1 413 . 1 1 50 50 TYR CD1 C 13 132.945 0.40 . 3 . . . A 50 TYR CD1 . 30241 1 414 . 1 1 50 50 TYR CD2 C 13 132.945 0.40 . 3 . . . A 50 TYR CD2 . 30241 1 415 . 1 1 50 50 TYR N N 15 114.705 0.40 . 1 . . . A 50 TYR N . 30241 1 416 . 1 1 51 51 GLN H H 1 7.565 0.04 . 1 . . . A 51 GLN H . 30241 1 417 . 1 1 51 51 GLN HA H 1 3.959 0.04 . 1 . . . A 51 GLN HA . 30241 1 418 . 1 1 51 51 GLN HB2 H 1 2.260 0.04 . 2 . . . A 51 GLN HB2 . 30241 1 419 . 1 1 51 51 GLN HB3 H 1 2.123 0.04 . 2 . . . A 51 GLN HB3 . 30241 1 420 . 1 1 51 51 GLN HG2 H 1 2.171 0.04 . 2 . . . A 51 GLN HG2 . 30241 1 421 . 1 1 51 51 GLN HG3 H 1 2.223 0.04 . 2 . . . A 51 GLN HG3 . 30241 1 422 . 1 1 51 51 GLN C C 13 174.995 0.40 . 1 . . . A 51 GLN C . 30241 1 423 . 1 1 51 51 GLN CA C 13 56.920 0.40 . 1 . . . A 51 GLN CA . 30241 1 424 . 1 1 51 51 GLN CB C 13 25.700 0.40 . 1 . . . A 51 GLN CB . 30241 1 425 . 1 1 51 51 GLN CG C 13 34.487 0.40 . 1 . . . A 51 GLN CG . 30241 1 426 . 1 1 51 51 GLN N N 15 118.084 0.40 . 1 . . . A 51 GLN N . 30241 1 427 . 1 1 52 52 LEU H H 1 8.340 0.04 . 1 . . . A 52 LEU H . 30241 1 428 . 1 1 52 52 LEU HA H 1 4.783 0.04 . 1 . . . A 52 LEU HA . 30241 1 429 . 1 1 52 52 LEU HB2 H 1 1.079 0.04 . 2 . . . A 52 LEU HB2 . 30241 1 430 . 1 1 52 52 LEU HB3 H 1 1.619 0.04 . 2 . . . A 52 LEU HB3 . 30241 1 431 . 1 1 52 52 LEU HG H 1 1.458 0.04 . 1 . . . A 52 LEU HG . 30241 1 432 . 1 1 52 52 LEU HD11 H 1 0.606 0.04 . 2 . . . A 52 LEU HD11 . 30241 1 433 . 1 1 52 52 LEU HD12 H 1 0.606 0.04 . 2 . . . A 52 LEU HD12 . 30241 1 434 . 1 1 52 52 LEU HD13 H 1 0.606 0.04 . 2 . . . A 52 LEU HD13 . 30241 1 435 . 1 1 52 52 LEU HD21 H 1 0.772 0.04 . 2 . . . A 52 LEU HD21 . 30241 1 436 . 1 1 52 52 LEU HD22 H 1 0.772 0.04 . 2 . . . A 52 LEU HD22 . 30241 1 437 . 1 1 52 52 LEU HD23 H 1 0.772 0.04 . 2 . . . A 52 LEU HD23 . 30241 1 438 . 1 1 52 52 LEU C C 13 175.310 0.40 . 1 . . . A 52 LEU C . 30241 1 439 . 1 1 52 52 LEU CA C 13 52.851 0.40 . 1 . . . A 52 LEU CA . 30241 1 440 . 1 1 52 52 LEU CB C 13 45.829 0.40 . 1 . . . A 52 LEU CB . 30241 1 441 . 1 1 52 52 LEU CG C 13 26.192 0.40 . 1 . . . A 52 LEU CG . 30241 1 442 . 1 1 52 52 LEU CD1 C 13 26.686 0.40 . 2 . . . A 52 LEU CD1 . 30241 1 443 . 1 1 52 52 LEU CD2 C 13 21.867 0.40 . 2 . . . A 52 LEU CD2 . 30241 1 444 . 1 1 52 52 LEU N N 15 120.262 0.40 . 1 . . . A 52 LEU N . 30241 1 445 . 1 1 53 53 THR H H 1 8.695 0.04 . 1 . . . A 53 THR H . 30241 1 446 . 1 1 53 53 THR HA H 1 4.587 0.04 . 1 . . . A 53 THR HA . 30241 1 447 . 1 1 53 53 THR HB H 1 3.972 0.04 . 1 . . . A 53 THR HB . 30241 1 448 . 1 1 53 53 THR HG21 H 1 0.962 0.04 . 1 . . . A 53 THR HG21 . 30241 1 449 . 1 1 53 53 THR HG22 H 1 0.962 0.04 . 1 . . . A 53 THR HG22 . 30241 1 450 . 1 1 53 53 THR HG23 H 1 0.962 0.04 . 1 . . . A 53 THR HG23 . 30241 1 451 . 1 1 53 53 THR C C 13 172.715 0.40 . 1 . . . A 53 THR C . 30241 1 452 . 1 1 53 53 THR CA C 13 61.459 0.40 . 1 . . . A 53 THR CA . 30241 1 453 . 1 1 53 53 THR CB C 13 71.638 0.40 . 1 . . . A 53 THR CB . 30241 1 454 . 1 1 53 53 THR CG2 C 13 21.577 0.40 . 1 . . . A 53 THR CG2 . 30241 1 455 . 1 1 53 53 THR N N 15 113.639 0.40 . 1 . . . A 53 THR N . 30241 1 456 . 1 1 54 54 VAL H H 1 8.252 0.04 . 1 . . . A 54 VAL H . 30241 1 457 . 1 1 54 54 VAL HA H 1 4.261 0.04 . 1 . . . A 54 VAL HA . 30241 1 458 . 1 1 54 54 VAL HB H 1 1.801 0.04 . 1 . . . A 54 VAL HB . 30241 1 459 . 1 1 54 54 VAL HG21 H 1 0.671 0.04 . 2 . . . A 54 VAL HG21 . 30241 1 460 . 1 1 54 54 VAL HG22 H 1 0.671 0.04 . 2 . . . A 54 VAL HG22 . 30241 1 461 . 1 1 54 54 VAL HG23 H 1 0.671 0.04 . 2 . . . A 54 VAL HG23 . 30241 1 462 . 1 1 54 54 VAL C C 13 175.536 0.40 . 1 . . . A 54 VAL C . 30241 1 463 . 1 1 54 54 VAL CA C 13 63.034 0.40 . 1 . . . A 54 VAL CA . 30241 1 464 . 1 1 54 54 VAL CB C 13 32.514 0.40 . 1 . . . A 54 VAL CB . 30241 1 465 . 1 1 54 54 VAL CG2 C 13 22.170 0.40 . 2 . . . A 54 VAL CG2 . 30241 1 466 . 1 1 54 54 VAL N N 15 122.339 0.40 . 1 . . . A 54 VAL N . 30241 1 467 . 1 1 55 55 HIS H H 1 9.072 0.04 . 1 . . . A 55 HIS H . 30241 1 468 . 1 1 55 55 HIS HA H 1 4.651 0.04 . 1 . . . A 55 HIS HA . 30241 1 469 . 1 1 55 55 HIS HB2 H 1 2.879 0.04 . 2 . . . A 55 HIS HB2 . 30241 1 470 . 1 1 55 55 HIS HB3 H 1 3.018 0.04 . 2 . . . A 55 HIS HB3 . 30241 1 471 . 1 1 55 55 HIS HD2 H 1 6.791 0.04 . 1 . . . A 55 HIS HD2 . 30241 1 472 . 1 1 55 55 HIS C C 13 173.982 0.40 . 1 . . . A 55 HIS C . 30241 1 473 . 1 1 55 55 HIS CA C 13 54.900 0.40 . 1 . . . A 55 HIS CA . 30241 1 474 . 1 1 55 55 HIS CB C 13 32.845 0.40 . 1 . . . A 55 HIS CB . 30241 1 475 . 1 1 55 55 HIS CD2 C 13 120.125 0.40 . 1 . . . A 55 HIS CD2 . 30241 1 476 . 1 1 55 55 HIS N N 15 128.076 0.40 . 1 . . . A 55 HIS N . 30241 1 477 . 1 1 56 56 VAL H H 1 8.847 0.04 . 1 . . . A 56 VAL H . 30241 1 478 . 1 1 56 56 VAL HA H 1 4.128 0.04 . 1 . . . A 56 VAL HA . 30241 1 479 . 1 1 56 56 VAL HB H 1 1.952 0.04 . 1 . . . A 56 VAL HB . 30241 1 480 . 1 1 56 56 VAL HG21 H 1 0.817 0.04 . 2 . . . A 56 VAL HG21 . 30241 1 481 . 1 1 56 56 VAL HG22 H 1 0.817 0.04 . 2 . . . A 56 VAL HG22 . 30241 1 482 . 1 1 56 56 VAL HG23 H 1 0.817 0.04 . 2 . . . A 56 VAL HG23 . 30241 1 483 . 1 1 56 56 VAL C C 13 175.167 0.40 . 1 . . . A 56 VAL C . 30241 1 484 . 1 1 56 56 VAL CA C 13 63.114 0.40 . 1 . . . A 56 VAL CA . 30241 1 485 . 1 1 56 56 VAL CB C 13 32.513 0.40 . 1 . . . A 56 VAL CB . 30241 1 486 . 1 1 56 56 VAL CG2 C 13 20.984 0.40 . 2 . . . A 56 VAL CG2 . 30241 1 487 . 1 1 56 56 VAL N N 15 125.898 0.40 . 1 . . . A 56 VAL N . 30241 1 488 . 1 1 57 57 HIS H H 1 8.888 0.04 . 1 . . . A 57 HIS H . 30241 1 489 . 1 1 57 57 HIS HA H 1 4.838 0.04 . 1 . . . A 57 HIS HA . 30241 1 490 . 1 1 57 57 HIS HB2 H 1 2.926 0.04 . 2 . . . A 57 HIS HB2 . 30241 1 491 . 1 1 57 57 HIS HB3 H 1 3.112 0.04 . 2 . . . A 57 HIS HB3 . 30241 1 492 . 1 1 57 57 HIS HD2 H 1 6.801 0.04 . 1 . . . A 57 HIS HD2 . 30241 1 493 . 1 1 57 57 HIS CA C 13 54.630 0.40 . 1 . . . A 57 HIS CA . 30241 1 494 . 1 1 57 57 HIS CB C 13 30.965 0.40 . 1 . . . A 57 HIS CB . 30241 1 495 . 1 1 57 57 HIS CD2 C 13 119.695 0.40 . 1 . . . A 57 HIS CD2 . 30241 1 496 . 1 1 57 57 HIS N N 15 129.333 0.40 . 1 . . . A 57 HIS N . 30241 1 497 . 1 1 59 59 ASP HA H 1 4.727 0.04 . 1 . . . A 59 ASP HA . 30241 1 498 . 1 1 59 59 ASP HB2 H 1 2.818 0.04 . 2 . . . A 59 ASP HB2 . 30241 1 499 . 1 1 59 59 ASP HB3 H 1 3.028 0.04 . 2 . . . A 59 ASP HB3 . 30241 1 500 . 1 1 59 59 ASP C C 13 174.646 0.40 . 1 . . . A 59 ASP C . 30241 1 501 . 1 1 59 59 ASP CA C 13 54.675 0.40 . 1 . . . A 59 ASP CA . 30241 1 502 . 1 1 59 59 ASP CB C 13 41.022 0.40 . 1 . . . A 59 ASP CB . 30241 1 503 . 1 1 60 60 THR H H 1 7.835 0.04 . 1 . . . A 60 THR H . 30241 1 504 . 1 1 60 60 THR HA H 1 4.989 0.04 . 1 . . . A 60 THR HA . 30241 1 505 . 1 1 60 60 THR HB H 1 3.994 0.04 . 1 . . . A 60 THR HB . 30241 1 506 . 1 1 60 60 THR HG21 H 1 0.661 0.04 . 1 . . . A 60 THR HG21 . 30241 1 507 . 1 1 60 60 THR HG22 H 1 0.661 0.04 . 1 . . . A 60 THR HG22 . 30241 1 508 . 1 1 60 60 THR HG23 H 1 0.661 0.04 . 1 . . . A 60 THR HG23 . 30241 1 509 . 1 1 60 60 THR C C 13 171.887 0.40 . 1 . . . A 60 THR C . 30241 1 510 . 1 1 60 60 THR CA C 13 61.728 0.40 . 1 . . . A 60 THR CA . 30241 1 511 . 1 1 60 60 THR CB C 13 70.936 0.40 . 1 . . . A 60 THR CB . 30241 1 512 . 1 1 60 60 THR CG2 C 13 20.926 0.40 . 1 . . . A 60 THR CG2 . 30241 1 513 . 1 1 60 60 THR N N 15 116.131 0.40 . 1 . . . A 60 THR N . 30241 1 514 . 1 1 61 61 ILE H H 1 9.314 0.04 . 1 . . . A 61 ILE H . 30241 1 515 . 1 1 61 61 ILE HA H 1 4.524 0.04 . 1 . . . A 61 ILE HA . 30241 1 516 . 1 1 61 61 ILE HB H 1 1.733 0.04 . 1 . . . A 61 ILE HB . 30241 1 517 . 1 1 61 61 ILE HG12 H 1 0.818 0.04 . 2 . . . A 61 ILE HG12 . 30241 1 518 . 1 1 61 61 ILE HG13 H 1 1.446 0.04 . 2 . . . A 61 ILE HG13 . 30241 1 519 . 1 1 61 61 ILE HG21 H 1 0.628 0.04 . 1 . . . A 61 ILE HG21 . 30241 1 520 . 1 1 61 61 ILE HG22 H 1 0.628 0.04 . 1 . . . A 61 ILE HG22 . 30241 1 521 . 1 1 61 61 ILE HG23 H 1 0.628 0.04 . 1 . . . A 61 ILE HG23 . 30241 1 522 . 1 1 61 61 ILE HD11 H 1 0.556 0.04 . 1 . . . A 61 ILE HD11 . 30241 1 523 . 1 1 61 61 ILE HD12 H 1 0.556 0.04 . 1 . . . A 61 ILE HD12 . 30241 1 524 . 1 1 61 61 ILE HD13 H 1 0.556 0.04 . 1 . . . A 61 ILE HD13 . 30241 1 525 . 1 1 61 61 ILE C C 13 174.255 0.40 . 1 . . . A 61 ILE C . 30241 1 526 . 1 1 61 61 ILE CA C 13 60.432 0.40 . 1 . . . A 61 ILE CA . 30241 1 527 . 1 1 61 61 ILE CB C 13 39.086 0.40 . 1 . . . A 61 ILE CB . 30241 1 528 . 1 1 61 61 ILE CG1 C 13 26.831 0.40 . 1 . . . A 61 ILE CG1 . 30241 1 529 . 1 1 61 61 ILE CG2 C 13 19.013 0.40 . 1 . . . A 61 ILE CG2 . 30241 1 530 . 1 1 61 61 ILE CD1 C 13 13.619 0.40 . 1 . . . A 61 ILE CD1 . 30241 1 531 . 1 1 61 61 ILE N N 15 126.728 0.40 . 1 . . . A 61 ILE N . 30241 1 532 . 1 1 62 62 HIS H H 1 9.321 0.04 . 1 . . . A 62 HIS H . 30241 1 533 . 1 1 62 62 HIS HA H 1 5.069 0.04 . 1 . . . A 62 HIS HA . 30241 1 534 . 1 1 62 62 HIS HB2 H 1 2.883 0.04 . 2 . . . A 62 HIS HB2 . 30241 1 535 . 1 1 62 62 HIS HB3 H 1 2.965 0.04 . 2 . . . A 62 HIS HB3 . 30241 1 536 . 1 1 62 62 HIS HD2 H 1 6.811 0.04 . 1 . . . A 62 HIS HD2 . 30241 1 537 . 1 1 62 62 HIS C C 13 174.830 0.40 . 1 . . . A 62 HIS C . 30241 1 538 . 1 1 62 62 HIS CA C 13 55.105 0.40 . 1 . . . A 62 HIS CA . 30241 1 539 . 1 1 62 62 HIS CB C 13 33.868 0.40 . 1 . . . A 62 HIS CB . 30241 1 540 . 1 1 62 62 HIS CD2 C 13 119.605 0.40 . 1 . . . A 62 HIS CD2 . 30241 1 541 . 1 1 62 62 HIS N N 15 127.745 0.40 . 1 . . . A 62 HIS N . 30241 1 542 . 1 1 63 63 VAL H H 1 8.692 0.04 . 1 . . . A 63 VAL H . 30241 1 543 . 1 1 63 63 VAL HA H 1 4.912 0.04 . 1 . . . A 63 VAL HA . 30241 1 544 . 1 1 63 63 VAL HB H 1 2.030 0.04 . 1 . . . A 63 VAL HB . 30241 1 545 . 1 1 63 63 VAL HG11 H 1 0.671 0.04 . 2 . . . A 63 VAL HG11 . 30241 1 546 . 1 1 63 63 VAL HG12 H 1 0.671 0.04 . 2 . . . A 63 VAL HG12 . 30241 1 547 . 1 1 63 63 VAL HG13 H 1 0.671 0.04 . 2 . . . A 63 VAL HG13 . 30241 1 548 . 1 1 63 63 VAL HG21 H 1 0.842 0.04 . 2 . . . A 63 VAL HG21 . 30241 1 549 . 1 1 63 63 VAL HG22 H 1 0.842 0.04 . 2 . . . A 63 VAL HG22 . 30241 1 550 . 1 1 63 63 VAL HG23 H 1 0.842 0.04 . 2 . . . A 63 VAL HG23 . 30241 1 551 . 1 1 63 63 VAL C C 13 174.591 0.40 . 1 . . . A 63 VAL C . 30241 1 552 . 1 1 63 63 VAL CA C 13 61.665 0.40 . 1 . . . A 63 VAL CA . 30241 1 553 . 1 1 63 63 VAL CB C 13 31.273 0.40 . 1 . . . A 63 VAL CB . 30241 1 554 . 1 1 63 63 VAL CG1 C 13 22.518 0.40 . 2 . . . A 63 VAL CG1 . 30241 1 555 . 1 1 63 63 VAL CG2 C 13 21.495 0.40 . 2 . . . A 63 VAL CG2 . 30241 1 556 . 1 1 63 63 VAL N N 15 126.010 0.40 . 1 . . . A 63 VAL N . 30241 1 557 . 1 1 64 64 LYS H H 1 8.879 0.04 . 1 . . . A 64 LYS H . 30241 1 558 . 1 1 64 64 LYS HA H 1 4.363 0.04 . 1 . . . A 64 LYS HA . 30241 1 559 . 1 1 64 64 LYS HB2 H 1 1.630 0.04 . 2 . . . A 64 LYS HB2 . 30241 1 560 . 1 1 64 64 LYS HB3 H 1 1.688 0.04 . 2 . . . A 64 LYS HB3 . 30241 1 561 . 1 1 64 64 LYS HG2 H 1 0.897 0.04 . 2 . . . A 64 LYS HG2 . 30241 1 562 . 1 1 64 64 LYS HG3 H 1 1.025 0.04 . 2 . . . A 64 LYS HG3 . 30241 1 563 . 1 1 64 64 LYS HD2 H 1 1.103 0.04 . 2 . . . A 64 LYS HD2 . 30241 1 564 . 1 1 64 64 LYS HD3 H 1 1.213 0.04 . 2 . . . A 64 LYS HD3 . 30241 1 565 . 1 1 64 64 LYS HE2 H 1 2.247 0.04 . 2 . . . A 64 LYS HE2 . 30241 1 566 . 1 1 64 64 LYS HE3 H 1 2.247 0.04 . 2 . . . A 64 LYS HE3 . 30241 1 567 . 1 1 64 64 LYS CA C 13 57.676 0.40 . 1 . . . A 64 LYS CA . 30241 1 568 . 1 1 64 64 LYS CB C 13 34.046 0.40 . 1 . . . A 64 LYS CB . 30241 1 569 . 1 1 64 64 LYS CG C 13 23.629 0.40 . 1 . . . A 64 LYS CG . 30241 1 570 . 1 1 64 64 LYS CD C 13 29.340 0.40 . 1 . . . A 64 LYS CD . 30241 1 571 . 1 1 64 64 LYS CE C 13 41.341 0.40 . 1 . . . A 64 LYS CE . 30241 1 572 . 1 1 64 64 LYS N N 15 128.345 0.40 . 1 . . . A 64 LYS N . 30241 1 stop_ save_