data_25044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25044 _Entry.Title ; Hug1 is an Intrinsically Disordered Protein that inhibits RNR activity. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-24 _Entry.Accession_date 2014-06-24 _Entry.Last_release_date 2014-06-24 _Entry.Original_release_date 2014-06-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Julie Meurisse . . . . 25044 2 Agathe Dagnelie-Bacqin . . . . 25044 3 Nicolas Richet . . . . 25044 4 Jean-Baptiste Charbonnier . . . . 25044 5 Francoise Ochsenbein . . . . 25044 6 Anne Peyroche . . . . 25044 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . CEA-Saclay/DSV/IBiTec-S/SB2SM/LBSR . 25044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 25044 '15N chemical shifts' 69 25044 '1H chemical shifts' 314 25044 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 . . 2019-07-11 . original BMRB . 25044 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25044 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25378334 _Citation.Full_citation . _Citation.Title ; Hug1 is an intrinsically disordered protein that inhibits ribonucleotide reductase activity by directly binding Rnr2 subunit ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 42 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13174 _Citation.Page_last 13185 _Citation.Year 2014 _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 Julie Meurisse J. . . . 25044 1 2 Agathe Bacquin A. . . . 25044 1 3 Nicolas Richet N. . . . 25044 1 4 Jean-Baptiste Charbonnier J. B. . . 25044 1 5 Francoise Ochsenbein F. . . . 25044 1 6 Anne Peyroche A. . . . 25044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25044 _Assembly.ID 1 _Assembly.Name Hug1 _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 Hug1 1 $Hug1 A . yes native no no . . . 25044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hug1 _Entity.Sf_category entity _Entity.Sf_framecode Hug1 _Entity.Entry_ID 25044 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hug1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AMADPMTMDQGLNPKQFFLD DVVLQDTLCSMSNRVNKSVK TGYLFPKDHVPSANIIAVER RGGLSDIGKNTSN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -4 ALA . 25044 1 2 -3 MET . 25044 1 3 -2 ALA . 25044 1 4 -1 ASP . 25044 1 5 0 PRO . 25044 1 6 1 MET . 25044 1 7 2 THR . 25044 1 8 3 MET . 25044 1 9 4 ASP . 25044 1 10 5 GLN . 25044 1 11 6 GLY . 25044 1 12 7 LEU . 25044 1 13 8 ASN . 25044 1 14 9 PRO . 25044 1 15 10 LYS . 25044 1 16 11 GLN . 25044 1 17 12 PHE . 25044 1 18 13 PHE . 25044 1 19 14 LEU . 25044 1 20 15 ASP . 25044 1 21 16 ASP . 25044 1 22 17 VAL . 25044 1 23 18 VAL . 25044 1 24 19 LEU . 25044 1 25 20 GLN . 25044 1 26 21 ASP . 25044 1 27 22 THR . 25044 1 28 23 LEU . 25044 1 29 24 CYS . 25044 1 30 25 SER . 25044 1 31 26 MET . 25044 1 32 27 SER . 25044 1 33 28 ASN . 25044 1 34 29 ARG . 25044 1 35 30 VAL . 25044 1 36 31 ASN . 25044 1 37 32 LYS . 25044 1 38 33 SER . 25044 1 39 34 VAL . 25044 1 40 35 LYS . 25044 1 41 36 THR . 25044 1 42 37 GLY . 25044 1 43 38 TYR . 25044 1 44 39 LEU . 25044 1 45 40 PHE . 25044 1 46 41 PRO . 25044 1 47 42 LYS . 25044 1 48 43 ASP . 25044 1 49 44 HIS . 25044 1 50 45 VAL . 25044 1 51 46 PRO . 25044 1 52 47 SER . 25044 1 53 48 ALA . 25044 1 54 49 ASN . 25044 1 55 50 ILE . 25044 1 56 51 ILE . 25044 1 57 52 ALA . 25044 1 58 53 VAL . 25044 1 59 54 GLU . 25044 1 60 55 ARG . 25044 1 61 56 ARG . 25044 1 62 57 GLY . 25044 1 63 58 GLY . 25044 1 64 59 LEU . 25044 1 65 60 SER . 25044 1 66 61 ASP . 25044 1 67 62 ILE . 25044 1 68 63 GLY . 25044 1 69 64 LYS . 25044 1 70 65 ASN . 25044 1 71 66 THR . 25044 1 72 67 SER . 25044 1 73 68 ASN . 25044 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 25044 1 . MET 2 2 25044 1 . ALA 3 3 25044 1 . ASP 4 4 25044 1 . PRO 5 5 25044 1 . MET 6 6 25044 1 . THR 7 7 25044 1 . MET 8 8 25044 1 . ASP 9 9 25044 1 . GLN 10 10 25044 1 . GLY 11 11 25044 1 . LEU 12 12 25044 1 . ASN 13 13 25044 1 . PRO 14 14 25044 1 . LYS 15 15 25044 1 . GLN 16 16 25044 1 . PHE 17 17 25044 1 . PHE 18 18 25044 1 . LEU 19 19 25044 1 . ASP 20 20 25044 1 . ASP 21 21 25044 1 . VAL 22 22 25044 1 . VAL 23 23 25044 1 . LEU 24 24 25044 1 . GLN 25 25 25044 1 . ASP 26 26 25044 1 . THR 27 27 25044 1 . LEU 28 28 25044 1 . CYS 29 29 25044 1 . SER 30 30 25044 1 . MET 31 31 25044 1 . SER 32 32 25044 1 . ASN 33 33 25044 1 . ARG 34 34 25044 1 . VAL 35 35 25044 1 . ASN 36 36 25044 1 . LYS 37 37 25044 1 . SER 38 38 25044 1 . VAL 39 39 25044 1 . LYS 40 40 25044 1 . THR 41 41 25044 1 . GLY 42 42 25044 1 . TYR 43 43 25044 1 . LEU 44 44 25044 1 . PHE 45 45 25044 1 . PRO 46 46 25044 1 . LYS 47 47 25044 1 . ASP 48 48 25044 1 . HIS 49 49 25044 1 . VAL 50 50 25044 1 . PRO 51 51 25044 1 . SER 52 52 25044 1 . ALA 53 53 25044 1 . ASN 54 54 25044 1 . ILE 55 55 25044 1 . ILE 56 56 25044 1 . ALA 57 57 25044 1 . VAL 58 58 25044 1 . GLU 59 59 25044 1 . ARG 60 60 25044 1 . ARG 61 61 25044 1 . GLY 62 62 25044 1 . GLY 63 63 25044 1 . LEU 64 64 25044 1 . SER 65 65 25044 1 . ASP 66 66 25044 1 . ILE 67 67 25044 1 . GLY 68 68 25044 1 . LYS 69 69 25044 1 . ASN 70 70 25044 1 . THR 71 71 25044 1 . SER 72 72 25044 1 . ASN 73 73 25044 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 25044 _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 $Hug1 . 4932 organism . 'Saccharomyces cerevisiae' 'bakers yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 25044 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 25044 _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 $Hug1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGST . . . 25044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25044 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Hug1 '[U-100% 13C; U-100% 15N]' . . 1 $Hug1 . . 60 . . uM . . . . 25044 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25044 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 25044 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mM . . . . 25044 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25044 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25044 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25044 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25044 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 25044 _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' 0.07 . M 25044 1 pH 5 . pH 25044 1 pressure 1 . atm 25044 1 temperature 288 . K 25044 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25044 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25044 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25044 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25044 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25044 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25044 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 25044 1 2 spectrometer_2 Bruker DRX . 700 . . . 25044 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 25044 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25044 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25044 _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 carbons' . . . . ppm 0 na indirect 0.25 . . . . . 25044 1 H 1 DSS protons . . . . ppm 0 na indirect 1 . . . . . 25044 1 N 15 DSS nitrogen . . . . ppm 0 na indirect 0.1 . . . . . 25044 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25044 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25044 1 2 '3D 1H-15N NOESY' . . . 25044 1 3 '3D 1H-15N TOCSY' . . . 25044 1 4 '3D HNCA' . . . 25044 1 5 '3D HBHA(CO)NH' . . . 25044 1 6 '3D CBCA(CO)NH' . . . 25044 1 7 '3D HNCO' . . . 25044 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.572 . . . . . . . . -4 A HN . 25044 1 2 . 1 1 1 1 ALA HA H 1 4.287 . . . . . . . . -4 A HA . 25044 1 3 . 1 1 1 1 ALA HB1 H 1 1.332 . . . . . . . . -4 A HB . 25044 1 4 . 1 1 1 1 ALA HB2 H 1 1.332 . . . . . . . . -4 A HB . 25044 1 5 . 1 1 1 1 ALA HB3 H 1 1.332 . . . . . . . . -4 A HB . 25044 1 6 . 1 1 1 1 ALA C C 13 177.715 . . . . . . . . -4 A CO . 25044 1 7 . 1 1 1 1 ALA CA C 13 52.544 . . . . . . . . -4 A CA . 25044 1 8 . 1 1 1 1 ALA CB C 13 19.343 . . . . . . . . -4 A CB . 25044 1 9 . 1 1 1 1 ALA N N 15 123.612 . . . . . . . . -4 A N . 25044 1 10 . 1 1 2 2 MET H H 1 8.423 . . . . . . . . -3 M HN . 25044 1 11 . 1 1 2 2 MET HA H 1 4.398 . . . . . . . . -3 M HA . 25044 1 12 . 1 1 2 2 MET HB2 H 1 1.968 . . . . . . . . -3 M HB . 25044 1 13 . 1 1 2 2 MET HB3 H 1 1.968 . . . . . . . . -3 M HB . 25044 1 14 . 1 1 2 2 MET HG2 H 1 2.531 . . . . . . . . -3 M HG . 25044 1 15 . 1 1 2 2 MET HG3 H 1 2.531 . . . . . . . . -3 M HG . 25044 1 16 . 1 1 2 2 MET C C 13 175.734 . . . . . . . . -3 M CO . 25044 1 17 . 1 1 2 2 MET CA C 13 55.239 . . . . . . . . -3 M CA . 25044 1 18 . 1 1 2 2 MET CB C 13 32.963 . . . . . . . . -3 M CB . 25044 1 19 . 1 1 2 2 MET N N 15 120.000 . . . . . . . . -3 M N . 25044 1 20 . 1 1 3 3 ALA H H 1 8.308 . . . . . . . . -2 A HN . 25044 1 21 . 1 1 3 3 ALA HA H 1 4.234 . . . . . . . . -2 A HA . 25044 1 22 . 1 1 3 3 ALA HB1 H 1 1.302 . . . . . . . . -2 A HB . 25044 1 23 . 1 1 3 3 ALA HB2 H 1 1.302 . . . . . . . . -2 A HB . 25044 1 24 . 1 1 3 3 ALA HB3 H 1 1.302 . . . . . . . . -2 A HB . 25044 1 25 . 1 1 3 3 ALA C C 13 176.974 . . . . . . . . -2 A CO . 25044 1 26 . 1 1 3 3 ALA CA C 13 52.143 . . . . . . . . -2 A CA . 25044 1 27 . 1 1 3 3 ALA CB C 13 19.198 . . . . . . . . -2 A CB . 25044 1 28 . 1 1 3 3 ALA N N 15 125.670 . . . . . . . . -2 A N . 25044 1 29 . 1 1 4 4 ASP H H 1 8.286 . . . . . . . . -1 D HN . 25044 1 30 . 1 1 4 4 ASP HA H 1 4.780 . . . . . . . . -1 D HA . 25044 1 31 . 1 1 4 4 ASP HB2 H 1 2.740 . . . . . . . . -1 D HB1 . 25044 1 32 . 1 1 4 4 ASP HB3 H 1 2.491 . . . . . . . . -1 D HB2 . 25044 1 33 . 1 1 4 4 ASP C C 13 174.896 . . . . . . . . -1 D CO . 25044 1 34 . 1 1 4 4 ASP CA C 13 52.891 . . . . . . . . -1 D CA . 25044 1 35 . 1 1 4 4 ASP N N 15 121.571 . . . . . . . . -1 D N . 25044 1 36 . 1 1 5 5 PRO HA H 1 4.309 . . . . . . . . 0 P HA . 25044 1 37 . 1 1 5 5 PRO HB2 H 1 1.878 . . . . . . . . 0 P HB1 . 25044 1 38 . 1 1 5 5 PRO HB3 H 1 2.253 . . . . . . . . 0 P HB2 . 25044 1 39 . 1 1 5 5 PRO C C 13 177.362 . . . . . . . . 0 P CO . 25044 1 40 . 1 1 5 5 PRO CA C 13 63.699 . . . . . . . . 0 P CA . 25044 1 41 . 1 1 5 5 PRO CB C 13 32.112 . . . . . . . . 0 P CB . 25044 1 42 . 1 1 6 6 MET H H 1 8.460 . . . . . . . . 1 M HN . 25044 1 43 . 1 1 6 6 MET HA H 1 4.407 . . . . . . . . 1 M HA . 25044 1 44 . 1 1 6 6 MET HB2 H 1 2.028 . . . . . . . . 1 M HB . 25044 1 45 . 1 1 6 6 MET HB3 H 1 2.028 . . . . . . . . 1 M HB . 25044 1 46 . 1 1 6 6 MET C C 13 176.864 . . . . . . . . 1 M CO . 25044 1 47 . 1 1 6 6 MET CA C 13 55.869 . . . . . . . . 1 M CA . 25044 1 48 . 1 1 6 6 MET CB C 13 32.166 . . . . . . . . 1 M CB . 25044 1 49 . 1 1 6 6 MET N N 15 118.592 . . . . . . . . 1 M N . 25044 1 50 . 1 1 7 7 THR H H 1 7.921 . . . . . . . . 2 T HN . 25044 1 51 . 1 1 7 7 THR HA H 1 4.242 . . . . . . . . 2 T HA . 25044 1 52 . 1 1 7 7 THR HB H 1 3.928 . . . . . . . . 2 T HB . 25044 1 53 . 1 1 7 7 THR HG21 H 1 1.167 . . . . . . . . 2 T HG . 25044 1 54 . 1 1 7 7 THR HG22 H 1 1.167 . . . . . . . . 2 T HG . 25044 1 55 . 1 1 7 7 THR HG23 H 1 1.167 . . . . . . . . 2 T HG . 25044 1 56 . 1 1 7 7 THR C C 13 174.685 . . . . . . . . 2 T CO . 25044 1 57 . 1 1 7 7 THR CA C 13 62.030 . . . . . . . . 2 T CA . 25044 1 58 . 1 1 7 7 THR CB C 13 69.619 . . . . . . . . 2 T CB . 25044 1 59 . 1 1 7 7 THR N N 15 113.865 . . . . . . . . 2 T N . 25044 1 60 . 1 1 8 8 MET H H 1 8.177 . . . . . . . . 3 M HN . 25044 1 61 . 1 1 8 8 MET HA H 1 4.388 . . . . . . . . 3 M HA . 25044 1 62 . 1 1 8 8 MET HB2 H 1 1.977 . . . . . . . . 3 M HB . 25044 1 63 . 1 1 8 8 MET HB3 H 1 1.977 . . . . . . . . 3 M HB . 25044 1 64 . 1 1 8 8 MET HG2 H 1 2.498 . . . . . . . . 3 M HG . 25044 1 65 . 1 1 8 8 MET HG3 H 1 2.498 . . . . . . . . 3 M HG . 25044 1 66 . 1 1 8 8 MET C C 13 175.935 . . . . . . . . 3 M CO . 25044 1 67 . 1 1 8 8 MET CA C 13 55.662 . . . . . . . . 3 M CA . 25044 1 68 . 1 1 8 8 MET CB C 13 32.809 . . . . . . . . 3 M CB . 25044 1 69 . 1 1 8 8 MET N N 15 122.317 . . . . . . . . 3 M N . 25044 1 70 . 1 1 9 9 ASP H H 1 8.321 . . . . . . . . 4 D HN . 25044 1 71 . 1 1 9 9 ASP HA H 1 4.487 . . . . . . . . 4 D HA . 25044 1 72 . 1 1 9 9 ASP HB2 H 1 2.539 . . . . . . . . 4 D HB . 25044 1 73 . 1 1 9 9 ASP HB3 H 1 2.539 . . . . . . . . 4 D HB . 25044 1 74 . 1 1 9 9 ASP C C 13 176.451 . . . . . . . . 4 D CO . 25044 1 75 . 1 1 9 9 ASP CA C 13 54.510 . . . . . . . . 4 D CA . 25044 1 76 . 1 1 9 9 ASP CB C 13 40.879 . . . . . . . . 4 D CB . 25044 1 77 . 1 1 9 9 ASP N N 15 121.417 . . . . . . . . 4 D N . 25044 1 78 . 1 1 10 10 GLN H H 1 8.396 . . . . . . . . 5 Q HN . 25044 1 79 . 1 1 10 10 GLN HA H 1 4.203 . . . . . . . . 5 Q HA . 25044 1 80 . 1 1 10 10 GLN HB2 H 1 1.926 . . . . . . . . 5 Q HB1 . 25044 1 81 . 1 1 10 10 GLN HB3 H 1 2.028 . . . . . . . . 5 Q HB2 . 25044 1 82 . 1 1 10 10 GLN HG2 H 1 2.328 . . . . . . . . 5 Q HG . 25044 1 83 . 1 1 10 10 GLN HG3 H 1 2.328 . . . . . . . . 5 Q HG . 25044 1 84 . 1 1 10 10 GLN C C 13 176.641 . . . . . . . . 5 Q CO . 25044 1 85 . 1 1 10 10 GLN CA C 13 56.308 . . . . . . . . 5 Q CA . 25044 1 86 . 1 1 10 10 GLN CB C 13 29.118 . . . . . . . . 5 Q CB . 25044 1 87 . 1 1 10 10 GLN N N 15 121.271 . . . . . . . . 5 Q N . 25044 1 88 . 1 1 11 11 GLY H H 1 8.422 . . . . . . . . 6 G HN . 25044 1 89 . 1 1 11 11 GLY HA2 H 1 3.858 . . . . . . . . 6 G HA . 25044 1 90 . 1 1 11 11 GLY HA3 H 1 3.858 . . . . . . . . 6 G HA . 25044 1 91 . 1 1 11 11 GLY C C 13 174.099 . . . . . . . . 6 G CO . 25044 1 92 . 1 1 11 11 GLY CA C 13 45.414 . . . . . . . . 6 G CA . 25044 1 93 . 1 1 11 11 GLY N N 15 109.009 . . . . . . . . 6 G N . 25044 1 94 . 1 1 12 12 LEU H H 1 7.942 . . . . . . . . 7 L HN . 25044 1 95 . 1 1 12 12 LEU HA H 1 4.249 . . . . . . . . 7 L HA . 25044 1 96 . 1 1 12 12 LEU HB2 H 1 1.517 . . . . . . . . 7 L HB . 25044 1 97 . 1 1 12 12 LEU HB3 H 1 1.517 . . . . . . . . 7 L HB . 25044 1 98 . 1 1 12 12 LEU C C 13 176.923 . . . . . . . . 7 L CO . 25044 1 99 . 1 1 12 12 LEU CA C 13 55.014 . . . . . . . . 7 L CA . 25044 1 100 . 1 1 12 12 LEU CB C 13 42.355 . . . . . . . . 7 L CB . 25044 1 101 . 1 1 12 12 LEU N N 15 120.700 . . . . . . . . 7 L N . 25044 1 102 . 1 1 13 13 ASN H H 1 8.376 . . . . . . . . 8 N HN . 25044 1 103 . 1 1 13 13 ASN HA H 1 4.883 . . . . . . . . 8 N HA . 25044 1 104 . 1 1 13 13 ASN HB2 H 1 2.627 . . . . . . . . 8 N HB . 25044 1 105 . 1 1 13 13 ASN HB3 H 1 2.627 . . . . . . . . 8 N HB . 25044 1 106 . 1 1 13 13 ASN C C 13 173.213 . . . . . . . . 8 N CO . 25044 1 107 . 1 1 13 13 ASN CA C 13 51.298 . . . . . . . . 8 N CA . 25044 1 108 . 1 1 13 13 ASN N N 15 119.936 . . . . . . . . 8 N N . 25044 1 109 . 1 1 14 14 PRO HA H 1 4.310 . . . . . . . . 9 P HA . 25044 1 110 . 1 1 14 14 PRO HB2 H 1 1.852 . . . . . . . . 9 P HB1 . 25044 1 111 . 1 1 14 14 PRO HB3 H 1 2.205 . . . . . . . . 9 P HB2 . 25044 1 112 . 1 1 14 14 PRO C C 13 177.105 . . . . . . . . 9 P CO . 25044 1 113 . 1 1 14 14 PRO CA C 13 63.434 . . . . . . . . 9 P CA . 25044 1 114 . 1 1 14 14 PRO CB C 13 32.078 . . . . . . . . 9 P CB . 25044 1 115 . 1 1 15 15 LYS H H 1 8.236 . . . . . . . . 10 K HN . 25044 1 116 . 1 1 15 15 LYS HA H 1 4.141 . . . . . . . . 10 K HA . 25044 1 117 . 1 1 15 15 LYS HB2 H 1 1.643 . . . . . . . . 10 K HB . 25044 1 118 . 1 1 15 15 LYS HB3 H 1 1.643 . . . . . . . . 10 K HB . 25044 1 119 . 1 1 15 15 LYS C C 13 176.561 . . . . . . . . 10 K CO . 25044 1 120 . 1 1 15 15 LYS CA C 13 56.464 . . . . . . . . 10 K CA . 25044 1 121 . 1 1 15 15 LYS CB C 13 32.644 . . . . . . . . 10 K CB . 25044 1 122 . 1 1 15 15 LYS N N 15 120.367 . . . . . . . . 10 K N . 25044 1 123 . 1 1 16 16 GLN H H 1 8.047 . . . . . . . . 11 Q HN . 25044 1 124 . 1 1 16 16 GLN HA H 1 4.108 . . . . . . . . 11 Q HA . 25044 1 125 . 1 1 16 16 GLN HB2 H 1 2.060 . . . . . . . . 11 Q HB . 25044 1 126 . 1 1 16 16 GLN HB3 H 1 2.060 . . . . . . . . 11 Q HB . 25044 1 127 . 1 1 16 16 GLN C C 13 175.162 . . . . . . . . 11 Q CO . 25044 1 128 . 1 1 16 16 GLN CA C 13 55.867 . . . . . . . . 11 Q CA . 25044 1 129 . 1 1 16 16 GLN CB C 13 29.619 . . . . . . . . 11 Q CB . 25044 1 130 . 1 1 16 16 GLN N N 15 120.424 . . . . . . . . 11 Q N . 25044 1 131 . 1 1 17 17 PHE H H 1 8.044 . . . . . . . . 12 F HN . 25044 1 132 . 1 1 17 17 PHE HA H 1 4.497 . . . . . . . . 12 F HA . 25044 1 133 . 1 1 17 17 PHE HB2 H 1 2.901 . . . . . . . . 12 F HB . 25044 1 134 . 1 1 17 17 PHE HB3 H 1 2.901 . . . . . . . . 12 F HB . 25044 1 135 . 1 1 17 17 PHE C C 13 174.928 . . . . . . . . 12 F CO . 25044 1 136 . 1 1 17 17 PHE CA C 13 57.586 . . . . . . . . 12 F CA . 25044 1 137 . 1 1 17 17 PHE CB C 13 39.762 . . . . . . . . 12 F CB . 25044 1 138 . 1 1 17 17 PHE N N 15 120.674 . . . . . . . . 12 F N . 25044 1 139 . 1 1 18 18 PHE H H 1 8.102 . . . . . . . . 13 F HN . 25044 1 140 . 1 1 18 18 PHE HA H 1 4.566 . . . . . . . . 13 F HA . 25044 1 141 . 1 1 18 18 PHE HB2 H 1 2.941 . . . . . . . . 13 F HB . 25044 1 142 . 1 1 18 18 PHE HB3 H 1 2.941 . . . . . . . . 13 F HB . 25044 1 143 . 1 1 18 18 PHE C C 13 175.240 . . . . . . . . 13 F CO . 25044 1 144 . 1 1 18 18 PHE CA C 13 57.407 . . . . . . . . 13 F CA . 25044 1 145 . 1 1 18 18 PHE CB C 13 39.681 . . . . . . . . 13 F CB . 25044 1 146 . 1 1 18 18 PHE N N 15 121.442 . . . . . . . . 13 F N . 25044 1 147 . 1 1 19 19 LEU H H 1 8.111 . . . . . . . . 14 L HN . 25044 1 148 . 1 1 19 19 LEU HA H 1 4.230 . . . . . . . . 14 L HA . 25044 1 149 . 1 1 19 19 LEU HB2 H 1 1.508 . . . . . . . . 14 L HB . 25044 1 150 . 1 1 19 19 LEU HB3 H 1 1.508 . . . . . . . . 14 L HB . 25044 1 151 . 1 1 19 19 LEU C C 13 176.738 . . . . . . . . 14 L CO . 25044 1 152 . 1 1 19 19 LEU CA C 13 55.137 . . . . . . . . 14 L CA . 25044 1 153 . 1 1 19 19 LEU CB C 13 42.392 . . . . . . . . 14 L CB . 25044 1 154 . 1 1 19 19 LEU N N 15 123.562 . . . . . . . . 14 L N . 25044 1 155 . 1 1 20 20 ASP H H 1 8.155 . . . . . . . . 15 D HN . 25044 1 156 . 1 1 20 20 ASP HA H 1 4.485 . . . . . . . . 15 D HA . 25044 1 157 . 1 1 20 20 ASP HB2 H 1 2.575 . . . . . . . . 15 D HB . 25044 1 158 . 1 1 20 20 ASP HB3 H 1 2.575 . . . . . . . . 15 D HB . 25044 1 159 . 1 1 20 20 ASP C C 13 175.789 . . . . . . . . 15 D CO . 25044 1 160 . 1 1 20 20 ASP CA C 13 54.383 . . . . . . . . 15 D CA . 25044 1 161 . 1 1 20 20 ASP CB C 13 40.893 . . . . . . . . 15 D CB . 25044 1 162 . 1 1 20 20 ASP N N 15 120.559 . . . . . . . . 15 D N . 25044 1 163 . 1 1 21 21 ASP H H 1 8.159 . . . . . . . . 16 D HN . 25044 1 164 . 1 1 21 21 ASP HA H 1 4.545 . . . . . . . . 16 D HA . 25044 1 165 . 1 1 21 21 ASP HB2 H 1 2.613 . . . . . . . . 16 D HB . 25044 1 166 . 1 1 21 21 ASP HB3 H 1 2.613 . . . . . . . . 16 D HB . 25044 1 167 . 1 1 21 21 ASP C C 13 176.166 . . . . . . . . 16 D CO . 25044 1 168 . 1 1 21 21 ASP CA C 13 54.437 . . . . . . . . 16 D CA . 25044 1 169 . 1 1 21 21 ASP CB C 13 41.045 . . . . . . . . 16 D CB . 25044 1 170 . 1 1 21 21 ASP N N 15 120.104 . . . . . . . . 16 D N . 25044 1 171 . 1 1 22 22 VAL H H 1 7.959 . . . . . . . . 17 V HN . 25044 1 172 . 1 1 22 22 VAL HA H 1 4.077 . . . . . . . . 17 V HA . 25044 1 173 . 1 1 22 22 VAL HB H 1 1.991 . . . . . . . . 17 V HB . 25044 1 174 . 1 1 22 22 VAL C C 13 176.275 . . . . . . . . 17 V CO . 25044 1 175 . 1 1 22 22 VAL CA C 13 62.937 . . . . . . . . 17 V CA . 25044 1 176 . 1 1 22 22 VAL CB C 13 32.504 . . . . . . . . 17 V CB . 25044 1 177 . 1 1 22 22 VAL N N 15 120.570 . . . . . . . . 17 V N . 25044 1 178 . 1 1 23 23 VAL H H 1 8.105 . . . . . . . . 18 V HN . 25044 1 179 . 1 1 23 23 VAL HA H 1 3.977 . . . . . . . . 18 V HA . 25044 1 180 . 1 1 23 23 VAL HB H 1 1.991 . . . . . . . . 18 V HB . 25044 1 181 . 1 1 23 23 VAL HG11 H 1 0.866 . . . . . . . . 18 V HG . 25044 1 182 . 1 1 23 23 VAL HG12 H 1 0.866 . . . . . . . . 18 V HG . 25044 1 183 . 1 1 23 23 VAL HG13 H 1 0.866 . . . . . . . . 18 V HG . 25044 1 184 . 1 1 23 23 VAL HG21 H 1 0.866 . . . . . . . . 18 V HG . 25044 1 185 . 1 1 23 23 VAL HG22 H 1 0.866 . . . . . . . . 18 V HG . 25044 1 186 . 1 1 23 23 VAL HG23 H 1 0.866 . . . . . . . . 18 V HG . 25044 1 187 . 1 1 23 23 VAL C C 13 176.530 . . . . . . . . 18 V CO . 25044 1 188 . 1 1 23 23 VAL CA C 13 62.816 . . . . . . . . 18 V CA . 25044 1 189 . 1 1 23 23 VAL CB C 13 32.363 . . . . . . . . 18 V CB . 25044 1 190 . 1 1 23 23 VAL N N 15 124.104 . . . . . . . . 18 V N . 25044 1 191 . 1 1 24 24 LEU H H 1 8.230 . . . . . . . . 19 L HN . 25044 1 192 . 1 1 24 24 LEU HA H 1 4.268 . . . . . . . . 19 L HA . 25044 1 193 . 1 1 24 24 LEU HB2 H 1 1.553 . . . . . . . . 19 L HB . 25044 1 194 . 1 1 24 24 LEU HB3 H 1 1.553 . . . . . . . . 19 L HB . 25044 1 195 . 1 1 24 24 LEU C C 13 177.519 . . . . . . . . 19 L CO . 25044 1 196 . 1 1 24 24 LEU CA C 13 55.291 . . . . . . . . 19 L CA . 25044 1 197 . 1 1 24 24 LEU CB C 13 42.077 . . . . . . . . 19 L CB . 25044 1 198 . 1 1 24 24 LEU N N 15 125.876 . . . . . . . . 19 L N . 25044 1 199 . 1 1 25 25 GLN H H 1 8.293 . . . . . . . . 20 Q HN . 25044 1 200 . 1 1 25 25 GLN HA H 1 4.176 . . . . . . . . 20 Q HA . 25044 1 201 . 1 1 25 25 GLN HB2 H 1 1.976 . . . . . . . . 20 Q HB . 25044 1 202 . 1 1 25 25 GLN HB3 H 1 1.976 . . . . . . . . 20 Q HB . 25044 1 203 . 1 1 25 25 GLN HG2 H 1 2.314 . . . . . . . . 20 Q HG . 25044 1 204 . 1 1 25 25 GLN HG3 H 1 2.314 . . . . . . . . 20 Q HG . 25044 1 205 . 1 1 25 25 GLN C C 13 176.009 . . . . . . . . 20 Q CO . 25044 1 206 . 1 1 25 25 GLN CA C 13 56.339 . . . . . . . . 20 Q CA . 25044 1 207 . 1 1 25 25 GLN CB C 13 29.414 . . . . . . . . 20 Q CB . 25044 1 208 . 1 1 25 25 GLN N N 15 120.790 . . . . . . . . 20 Q N . 25044 1 209 . 1 1 26 26 ASP H H 1 8.329 . . . . . . . . 21 D HN . 25044 1 210 . 1 1 26 26 ASP HA H 1 4.572 . . . . . . . . 21 D HA . 25044 1 211 . 1 1 26 26 ASP HB2 H 1 2.652 . . . . . . . . 21 D HB . 25044 1 212 . 1 1 26 26 ASP HB3 H 1 2.652 . . . . . . . . 21 D HB . 25044 1 213 . 1 1 26 26 ASP C C 13 176.810 . . . . . . . . 21 D CO . 25044 1 214 . 1 1 26 26 ASP CA C 13 54.760 . . . . . . . . 21 D CA . 25044 1 215 . 1 1 26 26 ASP CB C 13 40.885 . . . . . . . . 21 D CB . 25044 1 216 . 1 1 26 26 ASP N N 15 121.011 . . . . . . . . 21 D N . 25044 1 217 . 1 1 27 27 THR H H 1 8.064 . . . . . . . . 22 T HN . 25044 1 218 . 1 1 27 27 THR HA H 1 4.257 . . . . . . . . 22 T HA . 25044 1 219 . 1 1 27 27 THR HB H 1 4.199 . . . . . . . . 22 T HB . 25044 1 220 . 1 1 27 27 THR HG21 H 1 1.168 . . . . . . . . 22 T HG . 25044 1 221 . 1 1 27 27 THR HG22 H 1 1.168 . . . . . . . . 22 T HG . 25044 1 222 . 1 1 27 27 THR HG23 H 1 1.168 . . . . . . . . 22 T HG . 25044 1 223 . 1 1 27 27 THR C C 13 175.133 . . . . . . . . 22 T CO . 25044 1 224 . 1 1 27 27 THR CA C 13 62.594 . . . . . . . . 22 T CA . 25044 1 225 . 1 1 27 27 THR CB C 13 69.605 . . . . . . . . 22 T CB . 25044 1 226 . 1 1 27 27 THR N N 15 114.334 . . . . . . . . 22 T N . 25044 1 227 . 1 1 28 28 LEU H H 1 8.208 . . . . . . . . 23 L HN . 25044 1 228 . 1 1 28 28 LEU HA H 1 4.271 . . . . . . . . 23 L HA . 25044 1 229 . 1 1 28 28 LEU HB2 H 1 1.602 . . . . . . . . 23 L HB . 25044 1 230 . 1 1 28 28 LEU HB3 H 1 1.602 . . . . . . . . 23 L HB . 25044 1 231 . 1 1 28 28 LEU C C 13 178.049 . . . . . . . . 23 L CO . 25044 1 232 . 1 1 28 28 LEU CA C 13 56.128 . . . . . . . . 23 L CA . 25044 1 233 . 1 1 28 28 LEU CB C 13 42.042 . . . . . . . . 23 L CB . 25044 1 234 . 1 1 28 28 LEU N N 15 123.256 . . . . . . . . 23 L N . 25044 1 235 . 1 1 29 29 CYS H H 1 8.329 . . . . . . . . 24 C HN . 25044 1 236 . 1 1 29 29 CYS HA H 1 4.588 . . . . . . . . 24 C HA . 25044 1 237 . 1 1 29 29 CYS HB2 H 1 3.189 . . . . . . . . 24 C HB1 . 25044 1 238 . 1 1 29 29 CYS HB3 H 1 3.063 . . . . . . . . 24 C HB2 . 25044 1 239 . 1 1 29 29 CYS C C 13 175.204 . . . . . . . . 24 C CO . 25044 1 240 . 1 1 29 29 CYS CA C 13 55.762 . . . . . . . . 24 C CA . 25044 1 241 . 1 1 29 29 CYS CB C 13 40.031 . . . . . . . . 24 C CB . 25044 1 242 . 1 1 29 29 CYS N N 15 118.222 . . . . . . . . 24 C N . 25044 1 243 . 1 1 30 30 SER H H 1 8.289 . . . . . . . . 25 S HN . 25044 1 244 . 1 1 30 30 SER HA H 1 4.353 . . . . . . . . 25 S HA . 25044 1 245 . 1 1 30 30 SER HB2 H 1 3.860 . . . . . . . . 25 S HB . 25044 1 246 . 1 1 30 30 SER HB3 H 1 3.860 . . . . . . . . 25 S HB . 25044 1 247 . 1 1 30 30 SER C C 13 175.098 . . . . . . . . 25 S CO . 25044 1 248 . 1 1 30 30 SER CA C 13 59.037 . . . . . . . . 25 S CA . 25044 1 249 . 1 1 30 30 SER CB C 13 63.528 . . . . . . . . 25 S CB . 25044 1 250 . 1 1 30 30 SER N N 15 117.375 . . . . . . . . 25 S N . 25044 1 251 . 1 1 31 31 MET H H 1 8.324 . . . . . . . . 26 M HN . 25044 1 252 . 1 1 31 31 MET HA H 1 4.431 . . . . . . . . 26 M HA . 25044 1 253 . 1 1 31 31 MET HB2 H 1 2.035 . . . . . . . . 26 M HB . 25044 1 254 . 1 1 31 31 MET HB3 H 1 2.035 . . . . . . . . 26 M HB . 25044 1 255 . 1 1 31 31 MET HG2 H 1 2.576 . . . . . . . . 26 M HG . 25044 1 256 . 1 1 31 31 MET HG3 H 1 2.576 . . . . . . . . 26 M HG . 25044 1 257 . 1 1 31 31 MET C C 13 176.837 . . . . . . . . 26 M CO . 25044 1 258 . 1 1 31 31 MET CA C 13 56.100 . . . . . . . . 26 M CA . 25044 1 259 . 1 1 31 31 MET CB C 13 32.353 . . . . . . . . 26 M CB . 25044 1 260 . 1 1 31 31 MET N N 15 121.770 . . . . . . . . 26 M N . 25044 1 261 . 1 1 32 32 SER H H 1 8.158 . . . . . . . . 27 S HN . 25044 1 262 . 1 1 32 32 SER HA H 1 4.320 . . . . . . . . 27 S HA . 25044 1 263 . 1 1 32 32 SER HB2 H 1 3.840 . . . . . . . . 27 S HB . 25044 1 264 . 1 1 32 32 SER HB3 H 1 3.840 . . . . . . . . 27 S HB . 25044 1 265 . 1 1 32 32 SER C C 13 174.560 . . . . . . . . 27 S CO . 25044 1 266 . 1 1 32 32 SER CA C 13 59.090 . . . . . . . . 27 S CA . 25044 1 267 . 1 1 32 32 SER CB C 13 63.501 . . . . . . . . 27 S CB . 25044 1 268 . 1 1 32 32 SER N N 15 115.656 . . . . . . . . 27 S N . 25044 1 269 . 1 1 33 33 ASN H H 1 8.263 . . . . . . . . 28 N HN . 25044 1 270 . 1 1 33 33 ASN HA H 1 4.641 . . . . . . . . 28 N HA . 25044 1 271 . 1 1 33 33 ASN HB2 H 1 2.769 . . . . . . . . 28 N HB . 25044 1 272 . 1 1 33 33 ASN HB3 H 1 2.769 . . . . . . . . 28 N HB . 25044 1 273 . 1 1 33 33 ASN C C 13 175.231 . . . . . . . . 28 N CO . 25044 1 274 . 1 1 33 33 ASN CA C 13 53.477 . . . . . . . . 28 N CA . 25044 1 275 . 1 1 33 33 ASN CB C 13 38.548 . . . . . . . . 28 N CB . 25044 1 276 . 1 1 33 33 ASN N N 15 120.009 . . . . . . . . 28 N N . 25044 1 277 . 1 1 34 34 ARG H H 1 8.048 . . . . . . . . 29 R HN . 25044 1 278 . 1 1 34 34 ARG HA H 1 4.263 . . . . . . . . 29 R HA . 25044 1 279 . 1 1 34 34 ARG HB2 H 1 1.796 . . . . . . . . 29 R HB . 25044 1 280 . 1 1 34 34 ARG HB3 H 1 1.796 . . . . . . . . 29 R HB . 25044 1 281 . 1 1 34 34 ARG C C 13 176.395 . . . . . . . . 29 R CO . 25044 1 282 . 1 1 34 34 ARG CA C 13 56.494 . . . . . . . . 29 R CA . 25044 1 283 . 1 1 34 34 ARG CB C 13 30.719 . . . . . . . . 29 R CB . 25044 1 284 . 1 1 34 34 ARG N N 15 120.555 . . . . . . . . 29 R N . 25044 1 285 . 1 1 35 35 VAL H H 1 8.021 . . . . . . . . 30 V HN . 25044 1 286 . 1 1 35 35 VAL HA H 1 4.007 . . . . . . . . 30 V HA . 25044 1 287 . 1 1 35 35 VAL HB H 1 1.999 . . . . . . . . 30 V HB . 25044 1 288 . 1 1 35 35 VAL C C 13 175.896 . . . . . . . . 30 V CO . 25044 1 289 . 1 1 35 35 VAL CA C 13 62.569 . . . . . . . . 30 V CA . 25044 1 290 . 1 1 35 35 VAL CB C 13 32.654 . . . . . . . . 30 V CB . 25044 1 291 . 1 1 35 35 VAL N N 15 120.370 . . . . . . . . 30 V N . 25044 1 292 . 1 1 36 36 ASN H H 1 8.431 . . . . . . . . 31 N HN . 25044 1 293 . 1 1 36 36 ASN HA H 1 4.644 . . . . . . . . 31 N HA . 25044 1 294 . 1 1 36 36 ASN HB2 H 1 2.733 . . . . . . . . 31 N HB . 25044 1 295 . 1 1 36 36 ASN HB3 H 1 2.733 . . . . . . . . 31 N HB . 25044 1 296 . 1 1 36 36 ASN C C 13 175.230 . . . . . . . . 31 N CO . 25044 1 297 . 1 1 36 36 ASN CA C 13 53.186 . . . . . . . . 31 N CA . 25044 1 298 . 1 1 36 36 ASN CB C 13 38.808 . . . . . . . . 31 N CB . 25044 1 299 . 1 1 36 36 ASN N N 15 122.398 . . . . . . . . 31 N N . 25044 1 300 . 1 1 37 37 LYS H H 1 8.315 . . . . . . . . 32 K HN . 25044 1 301 . 1 1 37 37 LYS HA H 1 4.251 . . . . . . . . 32 K HA . 25044 1 302 . 1 1 37 37 LYS HB2 H 1 1.693 . . . . . . . . 32 K HB . 25044 1 303 . 1 1 37 37 LYS HB3 H 1 1.693 . . . . . . . . 32 K HB . 25044 1 304 . 1 1 37 37 LYS C C 13 176.493 . . . . . . . . 32 K CO . 25044 1 305 . 1 1 37 37 LYS CA C 13 56.452 . . . . . . . . 32 K CA . 25044 1 306 . 1 1 37 37 LYS CB C 13 32.945 . . . . . . . . 32 K CB . 25044 1 307 . 1 1 37 37 LYS N N 15 122.338 . . . . . . . . 32 K N . 25044 1 308 . 1 1 38 38 SER H H 1 8.266 . . . . . . . . 33 S HN . 25044 1 309 . 1 1 38 38 SER HA H 1 4.399 . . . . . . . . 33 S HA . 25044 1 310 . 1 1 38 38 SER HB2 H 1 3.813 . . . . . . . . 33 S HB . 25044 1 311 . 1 1 38 38 SER HB3 H 1 3.813 . . . . . . . . 33 S HB . 25044 1 312 . 1 1 38 38 SER C C 13 174.468 . . . . . . . . 33 S CO . 25044 1 313 . 1 1 38 38 SER CA C 13 58.461 . . . . . . . . 33 S CA . 25044 1 314 . 1 1 38 38 SER CB C 13 63.735 . . . . . . . . 33 S CB . 25044 1 315 . 1 1 38 38 SER N N 15 116.705 . . . . . . . . 33 S N . 25044 1 316 . 1 1 39 39 VAL H H 1 8.055 . . . . . . . . 34 V HN . 25044 1 317 . 1 1 39 39 VAL HA H 1 4.082 . . . . . . . . 34 V HA . 25044 1 318 . 1 1 39 39 VAL HB H 1 2.019 . . . . . . . . 34 V HB . 25044 1 319 . 1 1 39 39 VAL C C 13 176.178 . . . . . . . . 34 V CO . 25044 1 320 . 1 1 39 39 VAL CA C 13 62.281 . . . . . . . . 34 V CA . 25044 1 321 . 1 1 39 39 VAL CB C 13 32.656 . . . . . . . . 34 V CB . 25044 1 322 . 1 1 39 39 VAL N N 15 121.779 . . . . . . . . 34 V N . 25044 1 323 . 1 1 40 40 LYS H H 1 8.370 . . . . . . . . 35 K HN . 25044 1 324 . 1 1 40 40 LYS HA H 1 4.319 . . . . . . . . 35 K HA . 25044 1 325 . 1 1 40 40 LYS HB2 H 1 1.712 . . . . . . . . 35 K HB . 25044 1 326 . 1 1 40 40 LYS HB3 H 1 1.712 . . . . . . . . 35 K HB . 25044 1 327 . 1 1 40 40 LYS C C 13 176.648 . . . . . . . . 35 K CO . 25044 1 328 . 1 1 40 40 LYS CA C 13 56.318 . . . . . . . . 35 K CA . 25044 1 329 . 1 1 40 40 LYS CB C 13 32.934 . . . . . . . . 35 K CB . 25044 1 330 . 1 1 40 40 LYS N N 15 124.917 . . . . . . . . 35 K N . 25044 1 331 . 1 1 41 41 THR H H 1 8.059 . . . . . . . . 36 T HN . 25044 1 332 . 1 1 41 41 THR HA H 1 4.215 . . . . . . . . 36 T HA . 25044 1 333 . 1 1 41 41 THR HB H 1 4.158 . . . . . . . . 36 T HB . 25044 1 334 . 1 1 41 41 THR HG21 H 1 1.126 . . . . . . . . 36 T HG . 25044 1 335 . 1 1 41 41 THR HG22 H 1 1.126 . . . . . . . . 36 T HG . 25044 1 336 . 1 1 41 41 THR HG23 H 1 1.126 . . . . . . . . 36 T HG . 25044 1 337 . 1 1 41 41 THR C C 13 174.895 . . . . . . . . 36 T CO . 25044 1 338 . 1 1 41 41 THR CA C 13 61.977 . . . . . . . . 36 T CA . 25044 1 339 . 1 1 41 41 THR CB C 13 69.772 . . . . . . . . 36 T CB . 25044 1 340 . 1 1 41 41 THR N N 15 115.038 . . . . . . . . 36 T N . 25044 1 341 . 1 1 42 42 GLY H H 1 8.331 . . . . . . . . 37 G HN . 25044 1 342 . 1 1 42 42 GLY HA2 H 1 3.827 . . . . . . . . 37 G HA . 25044 1 343 . 1 1 42 42 GLY HA3 H 1 3.827 . . . . . . . . 37 G HA . 25044 1 344 . 1 1 42 42 GLY C C 13 173.624 . . . . . . . . 37 G CO . 25044 1 345 . 1 1 42 42 GLY CA C 13 45.193 . . . . . . . . 37 G CA . 25044 1 346 . 1 1 42 42 GLY N N 15 110.961 . . . . . . . . 37 G N . 25044 1 347 . 1 1 43 43 TYR H H 1 7.951 . . . . . . . . 38 Y HN . 25044 1 348 . 1 1 43 43 TYR HA H 1 4.399 . . . . . . . . 38 Y HA . 25044 1 349 . 1 1 43 43 TYR HB2 H 1 2.796 . . . . . . . . 38 Y HB . 25044 1 350 . 1 1 43 43 TYR HB3 H 1 2.796 . . . . . . . . 38 Y HB . 25044 1 351 . 1 1 43 43 TYR C C 13 175.232 . . . . . . . . 38 Y CO . 25044 1 352 . 1 1 43 43 TYR CA C 13 57.945 . . . . . . . . 38 Y CA . 25044 1 353 . 1 1 43 43 TYR CB C 13 38.833 . . . . . . . . 38 Y CB . 25044 1 354 . 1 1 43 43 TYR N N 15 120.163 . . . . . . . . 38 Y N . 25044 1 355 . 1 1 44 44 LEU H H 1 7.906 . . . . . . . . 39 L HN . 25044 1 356 . 1 1 44 44 LEU HA H 1 4.194 . . . . . . . . 39 L HA . 25044 1 357 . 1 1 44 44 LEU HB2 H 1 1.335 . . . . . . . . 39 L HB . 25044 1 358 . 1 1 44 44 LEU HB3 H 1 1.335 . . . . . . . . 39 L HB . 25044 1 359 . 1 1 44 44 LEU C C 13 175.969 . . . . . . . . 39 L CO . 25044 1 360 . 1 1 44 44 LEU CA C 13 54.584 . . . . . . . . 39 L CA . 25044 1 361 . 1 1 44 44 LEU CB C 13 42.472 . . . . . . . . 39 L CB . 25044 1 362 . 1 1 44 44 LEU N N 15 124.272 . . . . . . . . 39 L N . 25044 1 363 . 1 1 45 45 PHE H H 1 8.043 . . . . . . . . 40 F HN . 25044 1 364 . 1 1 45 45 PHE HA H 1 4.732 . . . . . . . . 40 F HA . 25044 1 365 . 1 1 45 45 PHE HB2 H 1 2.826 . . . . . . . . 40 F HB1 . 25044 1 366 . 1 1 45 45 PHE HB3 H 1 3.066 . . . . . . . . 40 F HB2 . 25044 1 367 . 1 1 45 45 PHE C C 13 173.900 . . . . . . . . 40 F CO . 25044 1 368 . 1 1 45 45 PHE CA C 13 55.753 . . . . . . . . 40 F CA . 25044 1 369 . 1 1 45 45 PHE N N 15 121.623 . . . . . . . . 40 F N . 25044 1 370 . 1 1 46 46 PRO HA H 1 4.339 . . . . . . . . 41 P HA . 25044 1 371 . 1 1 46 46 PRO HB2 H 1 1.904 . . . . . . . . 41 P HB1 . 25044 1 372 . 1 1 46 46 PRO HB3 H 1 2.214 . . . . . . . . 41 P HB2 . 25044 1 373 . 1 1 46 46 PRO C C 13 177.077 . . . . . . . . 41 P CO . 25044 1 374 . 1 1 46 46 PRO CA C 13 63.156 . . . . . . . . 41 P CA . 25044 1 375 . 1 1 46 46 PRO CB C 13 32.063 . . . . . . . . 41 P CB . 25044 1 376 . 1 1 47 47 LYS H H 1 8.379 . . . . . . . . 42 K HN . 25044 1 377 . 1 1 47 47 LYS HA H 1 4.185 . . . . . . . . 42 K HA . 25044 1 378 . 1 1 47 47 LYS HB2 H 1 1.721 . . . . . . . . 42 K HB . 25044 1 379 . 1 1 47 47 LYS HB3 H 1 1.721 . . . . . . . . 42 K HB . 25044 1 380 . 1 1 47 47 LYS C C 13 176.475 . . . . . . . . 42 K CO . 25044 1 381 . 1 1 47 47 LYS CA C 13 56.750 . . . . . . . . 42 K CA . 25044 1 382 . 1 1 47 47 LYS CB C 13 32.811 . . . . . . . . 42 K CB . 25044 1 383 . 1 1 47 47 LYS N N 15 121.049 . . . . . . . . 42 K N . 25044 1 384 . 1 1 48 48 ASP H H 1 8.231 . . . . . . . . 43 D HN . 25044 1 385 . 1 1 48 48 ASP HA H 1 4.490 . . . . . . . . 43 D HA . 25044 1 386 . 1 1 48 48 ASP HB2 H 1 2.582 . . . . . . . . 43 D HB . 25044 1 387 . 1 1 48 48 ASP HB3 H 1 2.582 . . . . . . . . 43 D HB . 25044 1 388 . 1 1 48 48 ASP C C 13 175.719 . . . . . . . . 43 D CO . 25044 1 389 . 1 1 48 48 ASP CA C 13 54.204 . . . . . . . . 43 D CA . 25044 1 390 . 1 1 48 48 ASP CB C 13 40.900 . . . . . . . . 43 D CB . 25044 1 391 . 1 1 48 48 ASP N N 15 119.566 . . . . . . . . 43 D N . 25044 1 392 . 1 1 49 49 HIS H H 1 8.251 . . . . . . . . 44 H HN . 25044 1 393 . 1 1 49 49 HIS HA H 1 4.574 . . . . . . . . 44 H HA . 25044 1 394 . 1 1 49 49 HIS HB2 H 1 3.125 . . . . . . . . 44 H HB . 25044 1 395 . 1 1 49 49 HIS HB3 H 1 3.125 . . . . . . . . 44 H HB . 25044 1 396 . 1 1 49 49 HIS C C 13 173.988 . . . . . . . . 44 H CO . 25044 1 397 . 1 1 49 49 HIS CA C 13 55.321 . . . . . . . . 44 H CA . 25044 1 398 . 1 1 49 49 HIS CB C 13 29.105 . . . . . . . . 44 H CB . 25044 1 399 . 1 1 49 49 HIS N N 15 118.241 . . . . . . . . 44 H N . 25044 1 400 . 1 1 50 50 VAL H H 1 8.151 . . . . . . . . 45 V HN . 25044 1 401 . 1 1 50 50 VAL HA H 1 4.310 . . . . . . . . 45 V HA . 25044 1 402 . 1 1 50 50 VAL HB H 1 2.020 . . . . . . . . 45 V HB . 25044 1 403 . 1 1 50 50 VAL C C 13 174.390 . . . . . . . . 45 V CO . 25044 1 404 . 1 1 50 50 VAL CA C 13 59.989 . . . . . . . . 45 V CA . 25044 1 405 . 1 1 50 50 VAL N N 15 123.516 . . . . . . . . 45 V N . 25044 1 406 . 1 1 51 51 PRO HA H 1 4.333 . . . . . . . . 46 P HA . 25044 1 407 . 1 1 51 51 PRO HB2 H 1 1.852 . . . . . . . . 46 P HB1 . 25044 1 408 . 1 1 51 51 PRO HB3 H 1 2.209 . . . . . . . . 46 P HB2 . 25044 1 409 . 1 1 51 51 PRO C C 13 176.844 . . . . . . . . 46 P CO . 25044 1 410 . 1 1 51 51 PRO CA C 13 63.161 . . . . . . . . 46 P CA . 25044 1 411 . 1 1 51 51 PRO CB C 13 32.031 . . . . . . . . 46 P CB . 25044 1 412 . 1 1 52 52 SER H H 1 8.327 . . . . . . . . 47 S HN . 25044 1 413 . 1 1 52 52 SER HA H 1 4.316 . . . . . . . . 47 S HA . 25044 1 414 . 1 1 52 52 SER HB2 H 1 3.821 . . . . . . . . 47 S HB . 25044 1 415 . 1 1 52 52 SER HB3 H 1 3.821 . . . . . . . . 47 S HB . 25044 1 416 . 1 1 52 52 SER C C 13 174.438 . . . . . . . . 47 S CO . 25044 1 417 . 1 1 52 52 SER CA C 13 58.413 . . . . . . . . 47 S CA . 25044 1 418 . 1 1 52 52 SER CB C 13 63.748 . . . . . . . . 47 S CB . 25044 1 419 . 1 1 52 52 SER N N 15 116.299 . . . . . . . . 47 S N . 25044 1 420 . 1 1 53 53 ALA H H 1 8.349 . . . . . . . . 48 A HN . 25044 1 421 . 1 1 53 53 ALA HA H 1 4.245 . . . . . . . . 48 A HA . 25044 1 422 . 1 1 53 53 ALA HB1 H 1 1.320 . . . . . . . . 48 A HB . 25044 1 423 . 1 1 53 53 ALA HB2 H 1 1.320 . . . . . . . . 48 A HB . 25044 1 424 . 1 1 53 53 ALA HB3 H 1 1.320 . . . . . . . . 48 A HB . 25044 1 425 . 1 1 53 53 ALA C C 13 177.389 . . . . . . . . 48 A CO . 25044 1 426 . 1 1 53 53 ALA CA C 13 52.657 . . . . . . . . 48 A CA . 25044 1 427 . 1 1 53 53 ALA CB C 13 19.192 . . . . . . . . 48 A CB . 25044 1 428 . 1 1 53 53 ALA N N 15 125.732 . . . . . . . . 48 A N . 25044 1 429 . 1 1 54 54 ASN H H 1 8.317 . . . . . . . . 49 N HN . 25044 1 430 . 1 1 54 54 ASN HA H 1 4.599 . . . . . . . . 49 N HA . 25044 1 431 . 1 1 54 54 ASN HB2 H 1 2.687 . . . . . . . . 49 N HB . 25044 1 432 . 1 1 54 54 ASN HB3 H 1 2.687 . . . . . . . . 49 N HB . 25044 1 433 . 1 1 54 54 ASN C C 13 174.928 . . . . . . . . 49 N CO . 25044 1 434 . 1 1 54 54 ASN CA C 13 53.323 . . . . . . . . 49 N CA . 25044 1 435 . 1 1 54 54 ASN CB C 13 38.679 . . . . . . . . 49 N CB . 25044 1 436 . 1 1 54 54 ASN N N 15 117.725 . . . . . . . . 49 N N . 25044 1 437 . 1 1 55 55 ILE H H 1 7.973 . . . . . . . . 50 I HN . 25044 1 438 . 1 1 55 55 ILE HA H 1 4.074 . . . . . . . . 50 I HA . 25044 1 439 . 1 1 55 55 ILE HB H 1 1.816 . . . . . . . . 50 I HB . 25044 1 440 . 1 1 55 55 ILE C C 13 176.149 . . . . . . . . 50 I CO . 25044 1 441 . 1 1 55 55 ILE CA C 13 61.174 . . . . . . . . 50 I CA . 25044 1 442 . 1 1 55 55 ILE CB C 13 38.473 . . . . . . . . 50 I CB . 25044 1 443 . 1 1 55 55 ILE N N 15 121.453 . . . . . . . . 50 I N . 25044 1 444 . 1 1 56 56 ILE H H 1 8.150 . . . . . . . . 51 I HN . 25044 1 445 . 1 1 56 56 ILE HA H 1 4.057 . . . . . . . . 51 I HA . 25044 1 446 . 1 1 56 56 ILE HB H 1 1.790 . . . . . . . . 51 I HB . 25044 1 447 . 1 1 56 56 ILE C C 13 175.827 . . . . . . . . 51 I CO . 25044 1 448 . 1 1 56 56 ILE CA C 13 61.052 . . . . . . . . 51 I CA . 25044 1 449 . 1 1 56 56 ILE CB C 13 38.292 . . . . . . . . 51 I CB . 25044 1 450 . 1 1 56 56 ILE N N 15 125.466 . . . . . . . . 51 I N . 25044 1 451 . 1 1 57 57 ALA H H 1 8.287 . . . . . . . . 52 A HN . 25044 1 452 . 1 1 57 57 ALA HA H 1 4.270 . . . . . . . . 52 A HA . 25044 1 453 . 1 1 57 57 ALA HB1 H 1 1.321 . . . . . . . . 52 A HB . 25044 1 454 . 1 1 57 57 ALA HB2 H 1 1.321 . . . . . . . . 52 A HB . 25044 1 455 . 1 1 57 57 ALA HB3 H 1 1.321 . . . . . . . . 52 A HB . 25044 1 456 . 1 1 57 57 ALA C C 13 177.638 . . . . . . . . 52 A CO . 25044 1 457 . 1 1 57 57 ALA CA C 13 52.475 . . . . . . . . 52 A CA . 25044 1 458 . 1 1 57 57 ALA CB C 13 19.197 . . . . . . . . 52 A CB . 25044 1 459 . 1 1 57 57 ALA N N 15 128.524 . . . . . . . . 52 A N . 25044 1 460 . 1 1 58 58 VAL H H 1 8.057 . . . . . . . . 53 V HN . 25044 1 461 . 1 1 58 58 VAL HA H 1 3.974 . . . . . . . . 53 V HA . 25044 1 462 . 1 1 58 58 VAL HB H 1 1.995 . . . . . . . . 53 V HB . 25044 1 463 . 1 1 58 58 VAL HG11 H 1 0.889 . . . . . . . . 53 V HG . 25044 1 464 . 1 1 58 58 VAL HG12 H 1 0.889 . . . . . . . . 53 V HG . 25044 1 465 . 1 1 58 58 VAL HG13 H 1 0.889 . . . . . . . . 53 V HG . 25044 1 466 . 1 1 58 58 VAL HG21 H 1 0.889 . . . . . . . . 53 V HG . 25044 1 467 . 1 1 58 58 VAL HG22 H 1 0.889 . . . . . . . . 53 V HG . 25044 1 468 . 1 1 58 58 VAL HG23 H 1 0.889 . . . . . . . . 53 V HG . 25044 1 469 . 1 1 58 58 VAL C C 13 176.330 . . . . . . . . 53 V CO . 25044 1 470 . 1 1 58 58 VAL CA C 13 62.603 . . . . . . . . 53 V CA . 25044 1 471 . 1 1 58 58 VAL CB C 13 32.772 . . . . . . . . 53 V CB . 25044 1 472 . 1 1 58 58 VAL N N 15 119.916 . . . . . . . . 53 V N . 25044 1 473 . 1 1 59 59 GLU H H 1 8.463 . . . . . . . . 54 E HN . 25044 1 474 . 1 1 59 59 GLU HA H 1 4.207 . . . . . . . . 54 E HA . 25044 1 475 . 1 1 59 59 GLU HB2 H 1 1.901 . . . . . . . . 54 E HB1 . 25044 1 476 . 1 1 59 59 GLU HB3 H 1 1.937 . . . . . . . . 54 E HB2 . 25044 1 477 . 1 1 59 59 GLU C C 13 176.536 . . . . . . . . 54 E CO . 25044 1 478 . 1 1 59 59 GLU CA C 13 56.642 . . . . . . . . 54 E CA . 25044 1 479 . 1 1 59 59 GLU CB C 13 30.000 . . . . . . . . 54 E CB . 25044 1 480 . 1 1 59 59 GLU N N 15 124.336 . . . . . . . . 54 E N . 25044 1 481 . 1 1 60 60 ARG H H 1 8.366 . . . . . . . . 55 R HN . 25044 1 482 . 1 1 60 60 ARG HA H 1 4.232 . . . . . . . . 55 R HA . 25044 1 483 . 1 1 60 60 ARG HB2 H 1 1.647 . . . . . . . . 55 R HB . 25044 1 484 . 1 1 60 60 ARG HB3 H 1 1.647 . . . . . . . . 55 R HB . 25044 1 485 . 1 1 60 60 ARG C C 13 176.238 . . . . . . . . 55 R CO . 25044 1 486 . 1 1 60 60 ARG CA C 13 55.926 . . . . . . . . 55 R CA . 25044 1 487 . 1 1 60 60 ARG CB C 13 30.608 . . . . . . . . 55 R CB . 25044 1 488 . 1 1 60 60 ARG N N 15 122.810 . . . . . . . . 55 R N . 25044 1 489 . 1 1 61 61 ARG H H 1 8.388 . . . . . . . . 56 R HN . 25044 1 490 . 1 1 61 61 ARG HA H 1 4.303 . . . . . . . . 56 R HA . 25044 1 491 . 1 1 61 61 ARG HB2 H 1 1.787 . . . . . . . . 56 R HB . 25044 1 492 . 1 1 61 61 ARG HB3 H 1 1.787 . . . . . . . . 56 R HB . 25044 1 493 . 1 1 61 61 ARG HD2 H 1 3.141 . . . . . . . . 56 R HD . 25044 1 494 . 1 1 61 61 ARG HD3 H 1 3.141 . . . . . . . . 56 R HD . 25044 1 495 . 1 1 61 61 ARG C C 13 176.855 . . . . . . . . 56 R CO . 25044 1 496 . 1 1 61 61 ARG CA C 13 56.183 . . . . . . . . 56 R CA . 25044 1 497 . 1 1 61 61 ARG CB C 13 30.770 . . . . . . . . 56 R CB . 25044 1 498 . 1 1 61 61 ARG N N 15 122.850 . . . . . . . . 56 R N . 25044 1 499 . 1 1 62 62 GLY H H 1 8.490 . . . . . . . . 57 G HN . 25044 1 500 . 1 1 62 62 GLY HA2 H 1 3.927 . . . . . . . . 57 G HA . 25044 1 501 . 1 1 62 62 GLY HA3 H 1 3.927 . . . . . . . . 57 G HA . 25044 1 502 . 1 1 62 62 GLY C C 13 174.604 . . . . . . . . 57 G CO . 25044 1 503 . 1 1 62 62 GLY CA C 13 45.268 . . . . . . . . 57 G CA . 25044 1 504 . 1 1 62 62 GLY N N 15 110.262 . . . . . . . . 57 G N . 25044 1 505 . 1 1 63 63 GLY H H 1 8.305 . . . . . . . . 58 G HN . 25044 1 506 . 1 1 63 63 GLY HA2 H 1 3.921 . . . . . . . . 58 G HA . 25044 1 507 . 1 1 63 63 GLY HA3 H 1 3.921 . . . . . . . . 58 G HA . 25044 1 508 . 1 1 63 63 GLY C C 13 174.393 . . . . . . . . 58 G CO . 25044 1 509 . 1 1 63 63 GLY CA C 13 45.222 . . . . . . . . 58 G CA . 25044 1 510 . 1 1 63 63 GLY N N 15 108.744 . . . . . . . . 58 G N . 25044 1 511 . 1 1 64 64 LEU H H 1 8.186 . . . . . . . . 59 L HN . 25044 1 512 . 1 1 64 64 LEU HA H 1 4.304 . . . . . . . . 59 L HA . 25044 1 513 . 1 1 64 64 LEU HB2 H 1 1.568 . . . . . . . . 59 L HB . 25044 1 514 . 1 1 64 64 LEU HB3 H 1 1.568 . . . . . . . . 59 L HB . 25044 1 515 . 1 1 64 64 LEU C C 13 177.796 . . . . . . . . 59 L CO . 25044 1 516 . 1 1 64 64 LEU CA C 13 55.452 . . . . . . . . 59 L CA . 25044 1 517 . 1 1 64 64 LEU CB C 13 42.368 . . . . . . . . 59 L CB . 25044 1 518 . 1 1 64 64 LEU N N 15 121.579 . . . . . . . . 59 L N . 25044 1 519 . 1 1 65 65 SER H H 1 8.279 . . . . . . . . 60 S HN . 25044 1 520 . 1 1 65 65 SER HA H 1 4.364 . . . . . . . . 60 S HA . 25044 1 521 . 1 1 65 65 SER HB2 H 1 3.810 . . . . . . . . 60 S HB . 25044 1 522 . 1 1 65 65 SER HB3 H 1 3.810 . . . . . . . . 60 S HB . 25044 1 523 . 1 1 65 65 SER C C 13 174.243 . . . . . . . . 60 S CO . 25044 1 524 . 1 1 65 65 SER CA C 13 58.486 . . . . . . . . 60 S CA . 25044 1 525 . 1 1 65 65 SER CB C 13 63.742 . . . . . . . . 60 S CB . 25044 1 526 . 1 1 65 65 SER N N 15 115.710 . . . . . . . . 60 S N . 25044 1 527 . 1 1 66 66 ASP H H 1 8.247 . . . . . . . . 61 D HN . 25044 1 528 . 1 1 66 66 ASP HA H 1 4.590 . . . . . . . . 61 D HA . 25044 1 529 . 1 1 66 66 ASP HB2 H 1 2.632 . . . . . . . . 61 D HB . 25044 1 530 . 1 1 66 66 ASP HB3 H 1 2.632 . . . . . . . . 61 D HB . 25044 1 531 . 1 1 66 66 ASP C C 13 176.326 . . . . . . . . 61 D CO . 25044 1 532 . 1 1 66 66 ASP CA C 13 54.260 . . . . . . . . 61 D CA . 25044 1 533 . 1 1 66 66 ASP CB C 13 40.873 . . . . . . . . 61 D CB . 25044 1 534 . 1 1 66 66 ASP N N 15 122.349 . . . . . . . . 61 D N . 25044 1 535 . 1 1 67 67 ILE H H 1 7.959 . . . . . . . . 62 I HN . 25044 1 536 . 1 1 67 67 ILE HA H 1 4.079 . . . . . . . . 62 I HA . 25044 1 537 . 1 1 67 67 ILE HB H 1 1.873 . . . . . . . . 62 I HB . 25044 1 538 . 1 1 67 67 ILE HG21 H 1 0.863 . . . . . . . . 62 I HG2 . 25044 1 539 . 1 1 67 67 ILE HG22 H 1 0.863 . . . . . . . . 62 I HG2 . 25044 1 540 . 1 1 67 67 ILE HG23 H 1 0.863 . . . . . . . . 62 I HG2 . 25044 1 541 . 1 1 67 67 ILE C C 13 177.041 . . . . . . . . 62 I CO . 25044 1 542 . 1 1 67 67 ILE CA C 13 61.698 . . . . . . . . 62 I CA . 25044 1 543 . 1 1 67 67 ILE CB C 13 38.379 . . . . . . . . 62 I CB . 25044 1 544 . 1 1 67 67 ILE N N 15 120.422 . . . . . . . . 62 I N . 25044 1 545 . 1 1 68 68 GLY H H 1 8.472 . . . . . . . . 63 G HN . 25044 1 546 . 1 1 68 68 GLY HA2 H 1 3.883 . . . . . . . . 63 G HA . 25044 1 547 . 1 1 68 68 GLY HA3 H 1 3.883 . . . . . . . . 63 G HA . 25044 1 548 . 1 1 68 68 GLY C C 13 174.176 . . . . . . . . 63 G CO . 25044 1 549 . 1 1 68 68 GLY CA C 13 45.374 . . . . . . . . 63 G CA . 25044 1 550 . 1 1 68 68 GLY N N 15 112.456 . . . . . . . . 63 G N . 25044 1 551 . 1 1 69 69 LYS H H 1 8.008 . . . . . . . . 64 K HN . 25044 1 552 . 1 1 69 69 LYS HA H 1 4.253 . . . . . . . . 64 K HA . 25044 1 553 . 1 1 69 69 LYS HB2 H 1 1.752 . . . . . . . . 64 K HB . 25044 1 554 . 1 1 69 69 LYS HB3 H 1 1.752 . . . . . . . . 64 K HB . 25044 1 555 . 1 1 69 69 LYS HG2 H 1 1.357 . . . . . . . . 64 K HG . 25044 1 556 . 1 1 69 69 LYS HG3 H 1 1.357 . . . . . . . . 64 K HG . 25044 1 557 . 1 1 69 69 LYS C C 13 176.361 . . . . . . . . 64 K CO . 25044 1 558 . 1 1 69 69 LYS CA C 13 56.164 . . . . . . . . 64 K CA . 25044 1 559 . 1 1 69 69 LYS CB C 13 33.081 . . . . . . . . 64 K CB . 25044 1 560 . 1 1 69 69 LYS N N 15 120.500 . . . . . . . . 64 K N . 25044 1 561 . 1 1 70 70 ASN H H 1 8.512 . . . . . . . . 65 N HN . 25044 1 562 . 1 1 70 70 ASN HA H 1 4.722 . . . . . . . . 65 N HA . 25044 1 563 . 1 1 70 70 ASN HB2 H 1 2.760 . . . . . . . . 65 N HB . 25044 1 564 . 1 1 70 70 ASN HB3 H 1 2.760 . . . . . . . . 65 N HB . 25044 1 565 . 1 1 70 70 ASN C C 13 175.427 . . . . . . . . 65 N CO . 25044 1 566 . 1 1 70 70 ASN CA C 13 53.338 . . . . . . . . 65 N CA . 25044 1 567 . 1 1 70 70 ASN CB C 13 38.806 . . . . . . . . 65 N CB . 25044 1 568 . 1 1 70 70 ASN N N 15 119.955 . . . . . . . . 65 N N . 25044 1 569 . 1 1 71 71 THR H H 1 8.098 . . . . . . . . 66 T HN . 25044 1 570 . 1 1 71 71 THR HA H 1 4.314 . . . . . . . . 66 T HA . 25044 1 571 . 1 1 71 71 THR HG21 H 1 1.228 . . . . . . . . 66 T HG . 25044 1 572 . 1 1 71 71 THR HG22 H 1 1.228 . . . . . . . . 66 T HG . 25044 1 573 . 1 1 71 71 THR HG23 H 1 1.228 . . . . . . . . 66 T HG . 25044 1 574 . 1 1 71 71 THR C C 13 174.519 . . . . . . . . 66 T CO . 25044 1 575 . 1 1 71 71 THR CA C 13 61.680 . . . . . . . . 66 T CA . 25044 1 576 . 1 1 71 71 THR CB C 13 69.775 . . . . . . . . 66 T CB . 25044 1 577 . 1 1 71 71 THR N N 15 113.924 . . . . . . . . 66 T N . 25044 1 578 . 1 1 72 72 SER H H 1 8.314 . . . . . . . . 67 S HN . 25044 1 579 . 1 1 72 72 SER HA H 1 4.429 . . . . . . . . 67 S HA . 25044 1 580 . 1 1 72 72 SER HB2 H 1 3.823 . . . . . . . . 67 S HB . 25044 1 581 . 1 1 72 72 SER HB3 H 1 3.823 . . . . . . . . 67 S HB . 25044 1 582 . 1 1 72 72 SER C C 13 173.348 . . . . . . . . 67 S CO . 25044 1 583 . 1 1 72 72 SER CA C 13 58.339 . . . . . . . . 67 S CA . 25044 1 584 . 1 1 72 72 SER CB C 13 63.996 . . . . . . . . 67 S CB . 25044 1 585 . 1 1 72 72 SER N N 15 118.118 . . . . . . . . 67 S N . 25044 1 586 . 1 1 73 73 ASN H H 1 8.064 . . . . . . . . 68 N HN . 25044 1 587 . 1 1 73 73 ASN HA H 1 4.453 . . . . . . . . 68 N HA . 25044 1 588 . 1 1 73 73 ASN HB2 H 1 2.680 . . . . . . . . 68 N HB . 25044 1 589 . 1 1 73 73 ASN HB3 H 1 2.680 . . . . . . . . 68 N HB . 25044 1 590 . 1 1 73 73 ASN C C 13 179.479 . . . . . . . . 68 N CO . 25044 1 591 . 1 1 73 73 ASN CA C 13 54.823 . . . . . . . . 68 N CA . 25044 1 592 . 1 1 73 73 ASN N N 15 125.906 . . . . . . . . 68 N N . 25044 1 stop_ save_