data_50683 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50683 _Entry.Title ; Resonance assignment of human STIM1 CC3 fragment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-22 _Entry.Accession_date 2020-12-22 _Entry.Last_release_date 2020-12-22 _Entry.Original_release_date 2020-12-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 Agrim Gupta . . . 0000-0002-2518-9618 50683 2 Christian Kitzler . M. . . 50683 3 Petr Rathner . . . 0000-0001-9611-5985 50683 4 Christoph Romanin . . . . 50683 5 Norbert Mueller . . . 0000-0002-7621-3980 50683 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50683 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 166 50683 '15N chemical shifts' 46 50683 '1H chemical shifts' 258 50683 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-28 2020-12-22 update BMRB 'update entry citation' 50683 1 . . 2021-08-23 2020-12-22 original author 'original release' 50683 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50683 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34417953 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Resonance assignment of coiled-coil 3 (CC3) domain of human STIM1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 433 _Citation.Page_last 439 _Citation.Year 2021 _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 Agrim Gupta A. . . . 50683 1 2 'Christian Manuel' Kitzler C. M. . . 50683 1 3 Petr Rathner P. . . . 50683 1 4 Marc Fahrner M. . . . 50683 1 5 Herwig Grabmayr H. . . . 50683 1 6 Adriana Rathner A. . . . 50683 1 7 Christoph Romanin C. . . . 50683 1 8 Norbert Muller N. . . . 50683 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50683 _Assembly.ID 1 _Assembly.Name 'STIM1 CC3 wild type' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'STIM1 CC3 wild type' 1 $entity_1 . . yes native no no . . . 50683 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50683 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NTLFGTFHVAHSSSLDDVDH KILTAKQALSEVTAALRERL HRW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq A _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'coiled-coil domain 3 (CC3)' _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 . ASN . 50683 1 2 . THR . 50683 1 3 . LEU . 50683 1 4 . PHE . 50683 1 5 . GLY . 50683 1 6 . THR . 50683 1 7 . PHE . 50683 1 8 . HIS . 50683 1 9 . VAL . 50683 1 10 . ALA . 50683 1 11 . HIS . 50683 1 12 . SER . 50683 1 13 . SER . 50683 1 14 . SER . 50683 1 15 . LEU . 50683 1 16 . ASP . 50683 1 17 . ASP . 50683 1 18 . VAL . 50683 1 19 . ASP . 50683 1 20 . HIS . 50683 1 21 . LYS . 50683 1 22 . ILE . 50683 1 23 . LEU . 50683 1 24 . THR . 50683 1 25 . ALA . 50683 1 26 . LYS . 50683 1 27 . GLN . 50683 1 28 . ALA . 50683 1 29 . LEU . 50683 1 30 . SER . 50683 1 31 . GLU . 50683 1 32 . VAL . 50683 1 33 . THR . 50683 1 34 . ALA . 50683 1 35 . ALA . 50683 1 36 . LEU . 50683 1 37 . ARG . 50683 1 38 . GLU . 50683 1 39 . ARG . 50683 1 40 . LEU . 50683 1 41 . HIS . 50683 1 42 . ARG . 50683 1 43 . TRP . 50683 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 . ASN 1 1 50683 1 . THR 2 2 50683 1 . LEU 3 3 50683 1 . PHE 4 4 50683 1 . GLY 5 5 50683 1 . THR 6 6 50683 1 . PHE 7 7 50683 1 . HIS 8 8 50683 1 . VAL 9 9 50683 1 . ALA 10 10 50683 1 . HIS 11 11 50683 1 . SER 12 12 50683 1 . SER 13 13 50683 1 . SER 14 14 50683 1 . LEU 15 15 50683 1 . ASP 16 16 50683 1 . ASP 17 17 50683 1 . VAL 18 18 50683 1 . ASP 19 19 50683 1 . HIS 20 20 50683 1 . LYS 21 21 50683 1 . ILE 22 22 50683 1 . LEU 23 23 50683 1 . THR 24 24 50683 1 . ALA 25 25 50683 1 . LYS 26 26 50683 1 . GLN 27 27 50683 1 . ALA 28 28 50683 1 . LEU 29 29 50683 1 . SER 30 30 50683 1 . GLU 31 31 50683 1 . VAL 32 32 50683 1 . THR 33 33 50683 1 . ALA 34 34 50683 1 . ALA 35 35 50683 1 . LEU 36 36 50683 1 . ARG 37 37 50683 1 . GLU 38 38 50683 1 . ARG 39 39 50683 1 . LEU 40 40 50683 1 . HIS 41 41 50683 1 . ARG 42 42 50683 1 . TRP 43 43 50683 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50683 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50683 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50683 _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' . . . Escherichia coli . . . plasmid . . 'pGEX 4T-1' . . . 50683 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50683 _Sample.ID 1 _Sample.Name '13C 15N CC3 17.5%TFE' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 50683 1 2 H2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 50683 1 3 H2O 'natural abundance' . . . . . . 90 . . '% w/v' . . . . 50683 1 4 Triflouroethanol 'natural abundance' . . . . . . 17.5 . . '% v/v' . . . . 50683 1 5 'STIM1 CC3' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50683 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50683 _Sample.ID 2 _Sample.Name '13C 15N CC3 17.5% ddTFE' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 50683 2 2 H2O '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 50683 2 3 H2O 'natural abundance' . . . . . . 90 . . '% w/v' . . . . 50683 2 4 Triflouroethanol '[U-99% 2H]' . . . . . . 17.5 . . '% v/v' . . . . 50683 2 5 'STIM1 CC3' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50683 2 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 50683 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions _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' 0.02 . M 50683 1 pH 6.0 . pH 50683 1 pressure 1 . atm 50683 1 temperature 310 . K 50683 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50683 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4.2 _Software.DOI . _Software.Details 'Keller and Wuthrich' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50683 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50683 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5, 3.6' _Software.DOI . _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50683 2 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 50683 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 700MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700MHz save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50683 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 1 9 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50683 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 50683 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name set_name1 _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 na indirect 0.25144953 . . . . . 50683 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50683 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 50683 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 50683 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50683 1 2 '2D 1H-13C HSQC' . . . 50683 1 3 '3D HNCO' . . . 50683 1 4 '3D HNCA' . . . 50683 1 5 '3D HNCACB' . . . 50683 1 6 '3D HN(CA)CO' . . . 50683 1 7 '3D C(CO)NH' . . . 50683 1 8 '3D 1H-15N NOESY' . . . 50683 1 9 '3D H(CCO)NH' . . . 50683 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50683 1 2 $software_2 . . 50683 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 ASN H H 1 8.533 0.020 . 1 . . . . . 1 ASN H . 50683 1 2 . 1 . 1 1 1 ASN HA H 1 4.857 0.020 . 1 . . . . . 1 ASN HA . 50683 1 3 . 1 . 1 1 1 ASN HB2 H 1 2.899 0.020 . 1 . . . . . 1 ASN HB2 . 50683 1 4 . 1 . 1 1 1 ASN HB3 H 1 2.899 0.020 . 1 . . . . . 1 ASN HB3 . 50683 1 5 . 1 . 1 1 1 ASN HD21 H 1 7.537 0.020 . 1 . . . . . 1 ASN HD21 . 50683 1 6 . 1 . 1 1 1 ASN HD22 H 1 6.715 0.020 . 1 . . . . . 1 ASN HD22 . 50683 1 7 . 1 . 1 1 1 ASN C C 13 175.377 0.3 . 1 . . . . . 1 ASN C . 50683 1 8 . 1 . 1 1 1 ASN CA C 13 53.815 0.3 . 1 . . . . . 1 ASN CA . 50683 1 9 . 1 . 1 1 1 ASN CB C 13 38.973 0.3 . 1 . . . . . 1 ASN CB . 50683 1 10 . 1 . 1 1 1 ASN N N 15 119.979 0.3 . 1 . . . . . 1 ASN N . 50683 1 11 . 1 . 1 1 1 ASN ND2 N 15 111.901 0.3 . 1 . . . . . 1 ASN ND2 . 50683 1 12 . 1 . 1 2 2 THR H H 1 8.100 0.020 . 1 . . . . . 2 THR H . 50683 1 13 . 1 . 1 2 2 THR HA H 1 4.420 0.020 . 1 . . . . . 2 THR HA . 50683 1 14 . 1 . 1 2 2 THR HB H 1 4.390 0.020 . 1 . . . . . 2 THR HB . 50683 1 15 . 1 . 1 2 2 THR HG21 H 1 1.279 0.020 . 1 . . . . . 2 THR HG2 . 50683 1 16 . 1 . 1 2 2 THR HG22 H 1 1.279 0.020 . 1 . . . . . 2 THR HG2 . 50683 1 17 . 1 . 1 2 2 THR HG23 H 1 1.279 0.020 . 1 . . . . . 2 THR HG2 . 50683 1 18 . 1 . 1 2 2 THR C C 13 175.198 0.3 . 1 . . . . . 2 THR C . 50683 1 19 . 1 . 1 2 2 THR CA C 13 62.452 0.3 . 1 . . . . . 2 THR CA . 50683 1 20 . 1 . 1 2 2 THR CB C 13 69.983 0.3 . 1 . . . . . 2 THR CB . 50683 1 21 . 1 . 1 2 2 THR CG2 C 13 21.412 0.3 . 1 . . . . . 2 THR CG2 . 50683 1 22 . 1 . 1 2 2 THR N N 15 113.435 0.3 . 1 . . . . . 2 THR N . 50683 1 23 . 1 . 1 3 3 LEU H H 1 8.240 0.020 . 1 . . . . . 3 LEU H . 50683 1 24 . 1 . 1 3 3 LEU HA H 1 4.214 0.020 . 1 . . . . . 3 LEU HA . 50683 1 25 . 1 . 1 3 3 LEU HB2 H 1 1.638 0.020 . 2 . . . . . 3 LEU HB2 . 50683 1 26 . 1 . 1 3 3 LEU HB3 H 1 1.523 0.020 . 2 . . . . . 3 LEU HB3 . 50683 1 27 . 1 . 1 3 3 LEU HG H 1 1.462 0.020 . 1 . . . . . 3 LEU HG . 50683 1 28 . 1 . 1 3 3 LEU HD11 H 1 0.847 0.020 . 1 . . . . . 3 LEU HD1 . 50683 1 29 . 1 . 1 3 3 LEU HD12 H 1 0.847 0.020 . 1 . . . . . 3 LEU HD1 . 50683 1 30 . 1 . 1 3 3 LEU HD13 H 1 0.847 0.020 . 1 . . . . . 3 LEU HD1 . 50683 1 31 . 1 . 1 3 3 LEU HD21 H 1 0.847 0.020 . 1 . . . . . 3 LEU HD2 . 50683 1 32 . 1 . 1 3 3 LEU HD22 H 1 0.847 0.020 . 1 . . . . . 3 LEU HD2 . 50683 1 33 . 1 . 1 3 3 LEU HD23 H 1 0.847 0.020 . 1 . . . . . 3 LEU HD2 . 50683 1 34 . 1 . 1 3 3 LEU C C 13 177.909 0.3 . 1 . . . . . 3 LEU C . 50683 1 35 . 1 . 1 3 3 LEU CA C 13 57.345 0.3 . 1 . . . . . 3 LEU CA . 50683 1 36 . 1 . 1 3 3 LEU CB C 13 42.238 0.3 . 1 . . . . . 3 LEU CB . 50683 1 37 . 1 . 1 3 3 LEU CG C 13 26.855 0.3 . 1 . . . . . 3 LEU CG . 50683 1 38 . 1 . 1 3 3 LEU CD1 C 13 27.020 0.3 . 1 . . . . . 3 LEU CD1 . 50683 1 39 . 1 . 1 3 3 LEU CD2 C 13 24.413 0.3 . 1 . . . . . 3 LEU CD2 . 50683 1 40 . 1 . 1 3 3 LEU N N 15 123.400 0.3 . 1 . . . . . 3 LEU N . 50683 1 41 . 1 . 1 4 4 PHE H H 1 7.981 0.020 . 1 . . . . . 4 PHE H . 50683 1 42 . 1 . 1 4 4 PHE HA H 1 4.492 0.020 . 1 . . . . . 4 PHE HA . 50683 1 43 . 1 . 1 4 4 PHE HB2 H 1 3.284 0.020 . 1 . . . . . 4 PHE HB2 . 50683 1 44 . 1 . 1 4 4 PHE HB3 H 1 3.284 0.020 . 1 . . . . . 4 PHE HB3 . 50683 1 45 . 1 . 1 4 4 PHE C C 13 177.364 0.3 . 1 . . . . . 4 PHE C . 50683 1 46 . 1 . 1 4 4 PHE CA C 13 59.501 0.3 . 1 . . . . . 4 PHE CA . 50683 1 47 . 1 . 1 4 4 PHE CB C 13 38.535 0.3 . 1 . . . . . 4 PHE CB . 50683 1 48 . 1 . 1 4 4 PHE N N 15 117.274 0.3 . 1 . . . . . 4 PHE N . 50683 1 49 . 1 . 1 5 5 GLY H H 1 8.230 0.020 . 1 . . . . . 5 GLY H . 50683 1 50 . 1 . 1 5 5 GLY HA2 H 1 4.048 0.020 . 1 . . . . . 5 GLY HA2 . 50683 1 51 . 1 . 1 5 5 GLY HA3 H 1 4.048 0.020 . 1 . . . . . 5 GLY HA3 . 50683 1 52 . 1 . 1 5 5 GLY C C 13 175.467 0.3 . 1 . . . . . 5 GLY C . 50683 1 53 . 1 . 1 5 5 GLY CA C 13 46.282 0.3 . 1 . . . . . 5 GLY CA . 50683 1 54 . 1 . 1 5 5 GLY N N 15 107.928 0.3 . 1 . . . . . 5 GLY N . 50683 1 55 . 1 . 1 6 6 THR H H 1 7.938 0.020 . 1 . . . . . 6 THR H . 50683 1 56 . 1 . 1 6 6 THR HB H 1 4.205 0.020 . 1 . . . . . 6 THR HB . 50683 1 57 . 1 . 1 6 6 THR HG1 H 1 4.741 0.020 . 1 . . . . . 6 THR HG1 . 50683 1 58 . 1 . 1 6 6 THR HG21 H 1 1.168 0.020 . 1 . . . . . 6 THR HG2 . 50683 1 59 . 1 . 1 6 6 THR HG22 H 1 1.168 0.020 . 1 . . . . . 6 THR HG2 . 50683 1 60 . 1 . 1 6 6 THR HG23 H 1 1.168 0.020 . 1 . . . . . 6 THR HG2 . 50683 1 61 . 1 . 1 6 6 THR C C 13 174.954 0.3 . 1 . . . . . 6 THR C . 50683 1 62 . 1 . 1 6 6 THR CA C 13 64.409 0.3 . 1 . . . . . 6 THR CA . 50683 1 63 . 1 . 1 6 6 THR CB C 13 69.525 0.3 . 1 . . . . . 6 THR CB . 50683 1 64 . 1 . 1 6 6 THR CG2 C 13 20.917 0.3 . 1 . . . . . 6 THR CG2 . 50683 1 65 . 1 . 1 6 6 THR N N 15 114.530 0.3 . 1 . . . . . 6 THR N . 50683 1 66 . 1 . 1 7 7 PHE H H 1 7.976 0.020 . 1 . . . . . 7 PHE H . 50683 1 67 . 1 . 1 7 7 PHE HA H 1 4.582 0.020 . 1 . . . . . 7 PHE HA . 50683 1 68 . 1 . 1 7 7 PHE HB2 H 1 3.175 0.020 . 1 . . . . . 7 PHE HB2 . 50683 1 69 . 1 . 1 7 7 PHE HB3 H 1 3.175 0.020 . 1 . . . . . 7 PHE HB3 . 50683 1 70 . 1 . 1 7 7 PHE C C 13 176.005 0.3 . 1 . . . . . 7 PHE C . 50683 1 71 . 1 . 1 7 7 PHE CA C 13 59.310 0.3 . 1 . . . . . 7 PHE CA . 50683 1 72 . 1 . 1 7 7 PHE CB C 13 39.558 0.3 . 1 . . . . . 7 PHE CB . 50683 1 73 . 1 . 1 7 7 PHE N N 15 120.932 0.3 . 1 . . . . . 7 PHE N . 50683 1 74 . 1 . 1 8 8 HIS H H 1 8.200 0.020 . 1 . . . . . 8 HIS H . 50683 1 75 . 1 . 1 8 8 HIS HA H 1 4.638 0.020 . 1 . . . . . 8 HIS HA . 50683 1 76 . 1 . 1 8 8 HIS HB2 H 1 3.322 0.020 . 1 . . . . . 8 HIS HB2 . 50683 1 77 . 1 . 1 8 8 HIS HB3 H 1 3.322 0.020 . 1 . . . . . 8 HIS HB3 . 50683 1 78 . 1 . 1 8 8 HIS C C 13 174.928 0.3 . 1 . . . . . 8 HIS C . 50683 1 79 . 1 . 1 8 8 HIS CA C 13 56.451 0.3 . 1 . . . . . 8 HIS CA . 50683 1 80 . 1 . 1 8 8 HIS CB C 13 28.901 0.3 . 1 . . . . . 8 HIS CB . 50683 1 81 . 1 . 1 8 8 HIS N N 15 117.915 0.3 . 1 . . . . . 8 HIS N . 50683 1 82 . 1 . 1 9 9 VAL H H 1 7.916 0.020 . 1 . . . . . 9 VAL H . 50683 1 83 . 1 . 1 9 9 VAL HA H 1 4.017 0.020 . 1 . . . . . 9 VAL HA . 50683 1 84 . 1 . 1 9 9 VAL HB H 1 2.141 0.020 . 1 . . . . . 9 VAL HB . 50683 1 85 . 1 . 1 9 9 VAL HG11 H 1 0.982 0.020 . 1 . . . . . 9 VAL HG1 . 50683 1 86 . 1 . 1 9 9 VAL HG12 H 1 0.982 0.020 . 1 . . . . . 9 VAL HG1 . 50683 1 87 . 1 . 1 9 9 VAL HG13 H 1 0.982 0.020 . 1 . . . . . 9 VAL HG1 . 50683 1 88 . 1 . 1 9 9 VAL HG21 H 1 0.982 0.020 . 1 . . . . . 9 VAL HG2 . 50683 1 89 . 1 . 1 9 9 VAL HG22 H 1 0.982 0.020 . 1 . . . . . 9 VAL HG2 . 50683 1 90 . 1 . 1 9 9 VAL HG23 H 1 0.982 0.020 . 1 . . . . . 9 VAL HG2 . 50683 1 91 . 1 . 1 9 9 VAL C C 13 176.364 0.3 . 1 . . . . . 9 VAL C . 50683 1 92 . 1 . 1 9 9 VAL CA C 13 63.618 0.3 . 1 . . . . . 9 VAL CA . 50683 1 93 . 1 . 1 9 9 VAL CB C 13 32.468 0.3 . 1 . . . . . 9 VAL CB . 50683 1 94 . 1 . 1 9 9 VAL CG1 C 13 20.999 0.3 . 1 . . . . . 9 VAL CG1 . 50683 1 95 . 1 . 1 9 9 VAL CG2 C 13 20.945 0.3 . 1 . . . . . 9 VAL CG2 . 50683 1 96 . 1 . 1 9 9 VAL N N 15 119.034 0.3 . 1 . . . . . 9 VAL N . 50683 1 97 . 1 . 1 10 10 ALA H H 1 8.105 0.020 . 1 . . . . . 10 ALA H . 50683 1 98 . 1 . 1 10 10 ALA HA H 1 4.299 0.020 . 1 . . . . . 10 ALA HA . 50683 1 99 . 1 . 1 10 10 ALA HB1 H 1 1.374 0.020 . 1 . . . . . 10 ALA HB . 50683 1 100 . 1 . 1 10 10 ALA HB2 H 1 1.374 0.020 . 1 . . . . . 10 ALA HB . 50683 1 101 . 1 . 1 10 10 ALA HB3 H 1 1.374 0.020 . 1 . . . . . 10 ALA HB . 50683 1 102 . 1 . 1 10 10 ALA C C 13 177.690 0.3 . 1 . . . . . 10 ALA C . 50683 1 103 . 1 . 1 10 10 ALA CA C 13 53.121 0.3 . 1 . . . . . 10 ALA CA . 50683 1 104 . 1 . 1 10 10 ALA CB C 13 18.800 0.3 . 1 . . . . . 10 ALA CB . 50683 1 105 . 1 . 1 10 10 ALA N N 15 124.521 0.3 . 1 . . . . . 10 ALA N . 50683 1 106 . 1 . 1 11 11 HIS H H 1 8.136 0.020 . 1 . . . . . 11 HIS H . 50683 1 107 . 1 . 1 11 11 HIS HA H 1 4.738 0.020 . 1 . . . . . 11 HIS HA . 50683 1 108 . 1 . 1 11 11 HIS HB2 H 1 3.227 0.020 . 2 . . . . . 11 HIS HB2 . 50683 1 109 . 1 . 1 11 11 HIS HB3 H 1 3.103 0.020 . 2 . . . . . 11 HIS HB3 . 50683 1 110 . 1 . 1 11 11 HIS C C 13 174.659 0.3 . 1 . . . . . 11 HIS C . 50683 1 111 . 1 . 1 11 11 HIS CA C 13 55.638 0.3 . 1 . . . . . 11 HIS CA . 50683 1 112 . 1 . 1 11 11 HIS CB C 13 28.829 0.3 . 1 . . . . . 11 HIS CB . 50683 1 113 . 1 . 1 11 11 HIS N N 15 115.829 0.3 . 1 . . . . . 11 HIS N . 50683 1 114 . 1 . 1 12 12 SER H H 1 8.158 0.020 . 1 . . . . . 12 SER H . 50683 1 115 . 1 . 1 12 12 SER HA H 1 4.683 0.020 . 1 . . . . . 12 SER HA . 50683 1 116 . 1 . 1 12 12 SER HB2 H 1 3.955 0.020 . 1 . . . . . 12 SER HB2 . 50683 1 117 . 1 . 1 12 12 SER HB3 H 1 3.955 0.020 . 1 . . . . . 12 SER HB3 . 50683 1 118 . 1 . 1 12 12 SER C C 13 174.775 0.3 . 1 . . . . . 12 SER C . 50683 1 119 . 1 . 1 12 12 SER CA C 13 58.571 0.3 . 1 . . . . . 12 SER CA . 50683 1 120 . 1 . 1 12 12 SER CB C 13 63.784 0.3 . 1 . . . . . 12 SER CB . 50683 1 121 . 1 . 1 12 12 SER N N 15 115.852 0.3 . 1 . . . . . 12 SER N . 50683 1 122 . 1 . 1 13 13 SER H H 1 8.358 0.020 . 1 . . . . . 13 SER H . 50683 1 123 . 1 . 1 13 13 SER HA H 1 4.596 0.020 . 1 . . . . . 13 SER HA . 50683 1 124 . 1 . 1 13 13 SER HB2 H 1 4.027 0.020 . 1 . . . . . 13 SER HB2 . 50683 1 125 . 1 . 1 13 13 SER HB3 H 1 4.027 0.020 . 1 . . . . . 13 SER HB3 . 50683 1 126 . 1 . 1 13 13 SER C C 13 174.505 0.3 . 1 . . . . . 13 SER C . 50683 1 127 . 1 . 1 13 13 SER CA C 13 59.142 0.3 . 1 . . . . . 13 SER CA . 50683 1 128 . 1 . 1 13 13 SER CB C 13 64.277 0.3 . 1 . . . . . 13 SER CB . 50683 1 129 . 1 . 1 13 13 SER N N 15 117.345 0.3 . 1 . . . . . 13 SER N . 50683 1 130 . 1 . 1 14 14 SER H H 1 8.290 0.020 . 1 . . . . . 14 SER H . 50683 1 131 . 1 . 1 14 14 SER HA H 1 4.647 0.020 . 1 . . . . . 14 SER HA . 50683 1 132 . 1 . 1 14 14 SER HB2 H 1 3.971 0.020 . 1 . . . . . 14 SER HB2 . 50683 1 133 . 1 . 1 14 14 SER HB3 H 1 3.971 0.020 . 1 . . . . . 14 SER HB3 . 50683 1 134 . 1 . 1 14 14 SER C C 13 174.762 0.3 . 1 . . . . . 14 SER C . 50683 1 135 . 1 . 1 14 14 SER CA C 13 58.497 0.3 . 1 . . . . . 14 SER CA . 50683 1 136 . 1 . 1 14 14 SER CB C 13 63.849 0.3 . 1 . . . . . 14 SER CB . 50683 1 137 . 1 . 1 14 14 SER N N 15 116.758 0.3 . 1 . . . . . 14 SER N . 50683 1 138 . 1 . 1 15 15 LEU H H 1 8.287 0.020 . 1 . . . . . 15 LEU H . 50683 1 139 . 1 . 1 15 15 LEU HA H 1 4.379 0.020 . 1 . . . . . 15 LEU HA . 50683 1 140 . 1 . 1 15 15 LEU HB2 H 1 1.708 0.020 . 2 . . . . . 15 LEU HB2 . 50683 1 141 . 1 . 1 15 15 LEU HB3 H 1 1.605 0.020 . 2 . . . . . 15 LEU HB3 . 50683 1 142 . 1 . 1 15 15 LEU C C 13 177.320 0.3 . 1 . . . . . 15 LEU C . 50683 1 143 . 1 . 1 15 15 LEU CA C 13 55.647 0.3 . 1 . . . . . 15 LEU CA . 50683 1 144 . 1 . 1 15 15 LEU CB C 13 41.668 0.3 . 1 . . . . . 15 LEU CB . 50683 1 145 . 1 . 1 15 15 LEU CG C 13 27.028 0.3 . 1 . . . . . 15 LEU CG . 50683 1 146 . 1 . 1 15 15 LEU CD1 C 13 27.020 0.3 . 1 . . . . . 15 LEU CD1 . 50683 1 147 . 1 . 1 15 15 LEU N N 15 123.073 0.3 . 1 . . . . . 15 LEU N . 50683 1 148 . 1 . 1 16 16 ASP H H 1 8.176 0.020 . 1 . . . . . 16 ASP H . 50683 1 149 . 1 . 1 16 16 ASP HA H 1 4.629 0.020 . 1 . . . . . 16 ASP HA . 50683 1 150 . 1 . 1 16 16 ASP HB2 H 1 2.799 0.020 . 2 . . . . . 16 ASP HB2 . 50683 1 151 . 1 . 1 16 16 ASP HB3 H 1 2.732 0.020 . 2 . . . . . 16 ASP HB3 . 50683 1 152 . 1 . 1 16 16 ASP C C 13 176.672 0.3 . 1 . . . . . 16 ASP C . 50683 1 153 . 1 . 1 16 16 ASP CA C 13 55.576 0.3 . 1 . . . . . 16 ASP CA . 50683 1 154 . 1 . 1 16 16 ASP CB C 13 40.999 0.3 . 1 . . . . . 16 ASP CB . 50683 1 155 . 1 . 1 16 16 ASP N N 15 119.197 0.3 . 1 . . . . . 16 ASP N . 50683 1 156 . 1 . 1 17 17 ASP H H 1 8.228 0.020 . 1 . . . . . 17 ASP H . 50683 1 157 . 1 . 1 17 17 ASP HA H 1 4.728 0.020 . 1 . . . . . 17 ASP HA . 50683 1 158 . 1 . 1 17 17 ASP HB2 H 1 2.878 0.020 . 1 . . . . . 17 ASP HB2 . 50683 1 159 . 1 . 1 17 17 ASP HB3 H 1 2.878 0.020 . 1 . . . . . 17 ASP HB3 . 50683 1 160 . 1 . 1 17 17 ASP C C 13 177.287 0.3 . 1 . . . . . 17 ASP C . 50683 1 161 . 1 . 1 17 17 ASP CA C 13 54.980 0.3 . 1 . . . . . 17 ASP CA . 50683 1 162 . 1 . 1 17 17 ASP CB C 13 41.240 0.3 . 1 . . . . . 17 ASP CB . 50683 1 163 . 1 . 1 17 17 ASP N N 15 119.567 0.3 . 1 . . . . . 17 ASP N . 50683 1 164 . 1 . 1 18 18 VAL H H 1 7.953 0.020 . 1 . . . . . 18 VAL H . 50683 1 165 . 1 . 1 18 18 VAL HA H 1 3.829 0.020 . 1 . . . . . 18 VAL HA . 50683 1 166 . 1 . 1 18 18 VAL HB H 1 1.694 0.020 . 1 . . . . . 18 VAL HB . 50683 1 167 . 1 . 1 18 18 VAL HG11 H 1 1.115 0.020 . 1 . . . . . 18 VAL HG1 . 50683 1 168 . 1 . 1 18 18 VAL HG12 H 1 1.115 0.020 . 1 . . . . . 18 VAL HG1 . 50683 1 169 . 1 . 1 18 18 VAL HG13 H 1 1.115 0.020 . 1 . . . . . 18 VAL HG1 . 50683 1 170 . 1 . 1 18 18 VAL HG21 H 1 1.115 0.020 . 1 . . . . . 18 VAL HG2 . 50683 1 171 . 1 . 1 18 18 VAL HG22 H 1 1.115 0.020 . 1 . . . . . 18 VAL HG2 . 50683 1 172 . 1 . 1 18 18 VAL HG23 H 1 1.115 0.020 . 1 . . . . . 18 VAL HG2 . 50683 1 173 . 1 . 1 18 18 VAL C C 13 176.723 0.3 . 1 . . . . . 18 VAL C . 50683 1 174 . 1 . 1 18 18 VAL CA C 13 65.359 0.3 . 1 . . . . . 18 VAL CA . 50683 1 175 . 1 . 1 18 18 VAL CB C 13 31.957 0.3 . 1 . . . . . 18 VAL CB . 50683 1 176 . 1 . 1 18 18 VAL CG1 C 13 21.412 0.3 . 1 . . . . . 18 VAL CG1 . 50683 1 177 . 1 . 1 18 18 VAL CG2 C 13 21.260 0.3 . 1 . . . . . 18 VAL CG2 . 50683 1 178 . 1 . 1 18 18 VAL N N 15 119.882 0.3 . 1 . . . . . 18 VAL N . 50683 1 179 . 1 . 1 19 19 ASP H H 1 8.426 0.020 . 1 . . . . . 19 ASP H . 50683 1 180 . 1 . 1 19 19 ASP HA H 1 4.443 0.020 . 1 . . . . . 19 ASP HA . 50683 1 181 . 1 . 1 19 19 ASP HB2 H 1 2.754 0.020 . 1 . . . . . 19 ASP HB2 . 50683 1 182 . 1 . 1 19 19 ASP HB3 H 1 2.754 0.020 . 1 . . . . . 19 ASP HB3 . 50683 1 183 . 1 . 1 19 19 ASP C C 13 177.710 0.3 . 1 . . . . . 19 ASP C . 50683 1 184 . 1 . 1 19 19 ASP CA C 13 56.687 0.3 . 1 . . . . . 19 ASP CA . 50683 1 185 . 1 . 1 19 19 ASP CB C 13 39.885 0.3 . 1 . . . . . 19 ASP CB . 50683 1 186 . 1 . 1 19 19 ASP N N 15 119.788 0.3 . 1 . . . . . 19 ASP N . 50683 1 187 . 1 . 1 20 20 HIS H H 1 8.185 0.020 . 1 . . . . . 20 HIS H . 50683 1 188 . 1 . 1 20 20 HIS HA H 1 4.448 0.020 . 1 . . . . . 20 HIS HA . 50683 1 189 . 1 . 1 20 20 HIS HB2 H 1 3.425 0.020 . 1 . . . . . 20 HIS HB2 . 50683 1 190 . 1 . 1 20 20 HIS HB3 H 1 3.425 0.020 . 1 . . . . . 20 HIS HB3 . 50683 1 191 . 1 . 1 20 20 HIS C C 13 177.210 0.3 . 1 . . . . . 20 HIS C . 50683 1 192 . 1 . 1 20 20 HIS CA C 13 58.631 0.3 . 1 . . . . . 20 HIS CA . 50683 1 193 . 1 . 1 20 20 HIS CB C 13 28.302 0.3 . 1 . . . . . 20 HIS CB . 50683 1 194 . 1 . 1 20 20 HIS N N 15 116.976 0.3 . 1 . . . . . 20 HIS N . 50683 1 195 . 1 . 1 21 21 LYS H H 1 8.272 0.020 . 1 . . . . . 21 LYS H . 50683 1 196 . 1 . 1 21 21 LYS HA H 1 4.150 0.020 . 1 . . . . . 21 LYS HA . 50683 1 197 . 1 . 1 21 21 LYS C C 13 178.115 0.3 . 1 . . . . . 21 LYS C . 50683 1 198 . 1 . 1 21 21 LYS CA C 13 59.962 0.3 . 1 . . . . . 21 LYS CA . 50683 1 199 . 1 . 1 21 21 LYS CB C 13 32.761 0.3 . 1 . . . . . 21 LYS CB . 50683 1 200 . 1 . 1 21 21 LYS CG C 13 25.700 0.3 . 1 . . . . . 21 LYS CG . 50683 1 201 . 1 . 1 21 21 LYS N N 15 121.871 0.3 . 1 . . . . . 21 LYS N . 50683 1 202 . 1 . 1 22 22 ILE H H 1 8.335 0.020 . 1 . . . . . 22 ILE H . 50683 1 203 . 1 . 1 22 22 ILE HA H 1 3.785 0.020 . 1 . . . . . 22 ILE HA . 50683 1 204 . 1 . 1 22 22 ILE HB H 1 2.022 0.020 . 1 . . . . . 22 ILE HB . 50683 1 205 . 1 . 1 22 22 ILE HG12 H 1 1.757 0.020 . 1 . . . . . 22 ILE HG12 . 50683 1 206 . 1 . 1 22 22 ILE HG13 H 1 1.757 0.020 . 1 . . . . . 22 ILE HG13 . 50683 1 207 . 1 . 1 22 22 ILE HG21 H 1 1.138 0.020 . 1 . . . . . 22 ILE HG2 . 50683 1 208 . 1 . 1 22 22 ILE HG22 H 1 1.138 0.020 . 1 . . . . . 22 ILE HG2 . 50683 1 209 . 1 . 1 22 22 ILE HG23 H 1 1.138 0.020 . 1 . . . . . 22 ILE HG2 . 50683 1 210 . 1 . 1 22 22 ILE HD11 H 1 0.966 0.020 . 1 . . . . . 22 ILE HD1 . 50683 1 211 . 1 . 1 22 22 ILE HD12 H 1 0.966 0.020 . 1 . . . . . 22 ILE HD1 . 50683 1 212 . 1 . 1 22 22 ILE HD13 H 1 0.966 0.020 . 1 . . . . . 22 ILE HD1 . 50683 1 213 . 1 . 1 22 22 ILE C C 13 177.608 0.3 . 1 . . . . . 22 ILE C . 50683 1 214 . 1 . 1 22 22 ILE CA C 13 64.116 0.3 . 1 . . . . . 22 ILE CA . 50683 1 215 . 1 . 1 22 22 ILE CB C 13 37.745 0.3 . 1 . . . . . 22 ILE CB . 50683 1 216 . 1 . 1 22 22 ILE CG1 C 13 28.834 0.3 . 1 . . . . . 22 ILE CG1 . 50683 1 217 . 1 . 1 22 22 ILE CG2 C 13 17.206 0.3 . 1 . . . . . 22 ILE CG2 . 50683 1 218 . 1 . 1 22 22 ILE N N 15 119.211 0.3 . 1 . . . . . 22 ILE N . 50683 1 219 . 1 . 1 23 23 LEU H H 1 7.964 0.020 . 1 . . . . . 23 LEU H . 50683 1 220 . 1 . 1 23 23 LEU HA H 1 4.123 0.020 . 1 . . . . . 23 LEU HA . 50683 1 221 . 1 . 1 23 23 LEU HB2 H 1 1.842 0.020 . 1 . . . . . 23 LEU HB2 . 50683 1 222 . 1 . 1 23 23 LEU HB3 H 1 1.842 0.020 . 1 . . . . . 23 LEU HB3 . 50683 1 223 . 1 . 1 23 23 LEU HG H 1 1.661 0.020 . 1 . . . . . 23 LEU HG . 50683 1 224 . 1 . 1 23 23 LEU C C 13 179.749 0.3 . 1 . . . . . 23 LEU C . 50683 1 225 . 1 . 1 23 23 LEU CA C 13 58.206 0.3 . 1 . . . . . 23 LEU CA . 50683 1 226 . 1 . 1 23 23 LEU CB C 13 41.604 0.3 . 1 . . . . . 23 LEU CB . 50683 1 227 . 1 . 1 23 23 LEU CG C 13 27.020 0.3 . 1 . . . . . 23 LEU CG . 50683 1 228 . 1 . 1 23 23 LEU CD1 C 13 23.638 0.3 . 1 . . . . . 23 LEU CD1 . 50683 1 229 . 1 . 1 23 23 LEU N N 15 119.391 0.3 . 1 . . . . . 23 LEU N . 50683 1 230 . 1 . 1 24 24 THR H H 1 8.000 0.020 . 1 . . . . . 24 THR H . 50683 1 231 . 1 . 1 24 24 THR HA H 1 4.309 0.020 . 1 . . . . . 24 THR HA . 50683 1 232 . 1 . 1 24 24 THR HB H 1 3.914 0.020 . 1 . . . . . 24 THR HB . 50683 1 233 . 1 . 1 24 24 THR HG21 H 1 1.267 0.020 . 1 . . . . . 24 THR HG2 . 50683 1 234 . 1 . 1 24 24 THR HG22 H 1 1.267 0.020 . 1 . . . . . 24 THR HG2 . 50683 1 235 . 1 . 1 24 24 THR HG23 H 1 1.267 0.020 . 1 . . . . . 24 THR HG2 . 50683 1 236 . 1 . 1 24 24 THR C C 13 178.890 0.3 . 1 . . . . . 24 THR C . 50683 1 237 . 1 . 1 24 24 THR CA C 13 66.702 0.3 . 1 . . . . . 24 THR CA . 50683 1 238 . 1 . 1 24 24 THR CB C 13 68.648 0.3 . 1 . . . . . 24 THR CB . 50683 1 239 . 1 . 1 24 24 THR CG2 C 13 21.247 0.3 . 1 . . . . . 24 THR CG2 . 50683 1 240 . 1 . 1 24 24 THR N N 15 115.742 0.3 . 1 . . . . . 24 THR N . 50683 1 241 . 1 . 1 25 25 ALA H H 1 8.340 0.020 . 1 . . . . . 25 ALA H . 50683 1 242 . 1 . 1 25 25 ALA HA H 1 4.219 0.020 . 1 . . . . . 25 ALA HA . 50683 1 243 . 1 . 1 25 25 ALA HB1 H 1 1.557 0.020 . 1 . . . . . 25 ALA HB . 50683 1 244 . 1 . 1 25 25 ALA HB2 H 1 1.557 0.020 . 1 . . . . . 25 ALA HB . 50683 1 245 . 1 . 1 25 25 ALA HB3 H 1 1.557 0.020 . 1 . . . . . 25 ALA HB . 50683 1 246 . 1 . 1 25 25 ALA C C 13 178.884 0.3 . 1 . . . . . 25 ALA C . 50683 1 247 . 1 . 1 25 25 ALA CA C 13 55.492 0.3 . 1 . . . . . 25 ALA CA . 50683 1 248 . 1 . 1 25 25 ALA CB C 13 17.631 0.3 . 1 . . . . . 25 ALA CB . 50683 1 249 . 1 . 1 25 25 ALA N N 15 124.758 0.3 . 1 . . . . . 25 ALA N . 50683 1 250 . 1 . 1 26 26 LYS H H 1 8.600 0.020 . 1 . . . . . 26 LYS H . 50683 1 251 . 1 . 1 26 26 LYS HA H 1 3.927 0.020 . 1 . . . . . 26 LYS HA . 50683 1 252 . 1 . 1 26 26 LYS HG2 H 1 1.471 0.020 . 2 . . . . . 26 LYS HG2 . 50683 1 253 . 1 . 1 26 26 LYS HG3 H 1 1.369 0.020 . 2 . . . . . 26 LYS HG3 . 50683 1 254 . 1 . 1 26 26 LYS C C 13 179.210 0.3 . 1 . . . . . 26 LYS C . 50683 1 255 . 1 . 1 26 26 LYS CA C 13 59.570 0.3 . 1 . . . . . 26 LYS CA . 50683 1 256 . 1 . 1 26 26 LYS CB C 13 32.103 0.3 . 1 . . . . . 26 LYS CB . 50683 1 257 . 1 . 1 26 26 LYS CG C 13 25.370 0.3 . 1 . . . . . 26 LYS CG . 50683 1 258 . 1 . 1 26 26 LYS CE C 13 40.958 0.3 . 1 . . . . . 26 LYS CE . 50683 1 259 . 1 . 1 26 26 LYS N N 15 116.937 0.3 . 1 . . . . . 26 LYS N . 50683 1 260 . 1 . 1 27 27 GLN H H 1 8.119 0.020 . 1 . . . . . 27 GLN H . 50683 1 261 . 1 . 1 27 27 GLN HA H 1 4.129 0.020 . 1 . . . . . 27 GLN HA . 50683 1 262 . 1 . 1 27 27 GLN HB2 H 1 1.919 0.020 . 1 . . . . . 27 GLN HB2 . 50683 1 263 . 1 . 1 27 27 GLN HB3 H 1 1.919 0.020 . 1 . . . . . 27 GLN HB3 . 50683 1 264 . 1 . 1 27 27 GLN HG2 H 1 2.474 0.020 . 1 . . . . . 27 GLN HG2 . 50683 1 265 . 1 . 1 27 27 GLN HG3 H 1 2.474 0.020 . 1 . . . . . 27 GLN HG3 . 50683 1 266 . 1 . 1 27 27 GLN HE21 H 1 7.463 0.020 . 1 . . . . . 27 GLN HE21 . 50683 1 267 . 1 . 1 27 27 GLN HE22 H 1 6.766 0.020 . 1 . . . . . 27 GLN HE22 . 50683 1 268 . 1 . 1 27 27 GLN C C 13 178.654 0.3 . 1 . . . . . 27 GLN C . 50683 1 269 . 1 . 1 27 27 GLN CA C 13 58.781 0.3 . 1 . . . . . 27 GLN CA . 50683 1 270 . 1 . 1 27 27 GLN CB C 13 28.229 0.3 . 1 . . . . . 27 GLN CB . 50683 1 271 . 1 . 1 27 27 GLN CG C 13 33.816 0.3 . 1 . . . . . 27 GLN CG . 50683 1 272 . 1 . 1 27 27 GLN N N 15 119.421 0.3 . 1 . . . . . 27 GLN N . 50683 1 273 . 1 . 1 27 27 GLN NE2 N 15 110.539 0.3 . 1 . . . . . 27 GLN NE2 . 50683 1 274 . 1 . 1 28 28 ALA H H 1 8.386 0.020 . 1 . . . . . 28 ALA H . 50683 1 275 . 1 . 1 28 28 ALA HA H 1 4.132 0.020 . 1 . . . . . 28 ALA HA . 50683 1 276 . 1 . 1 28 28 ALA HB1 H 1 1.581 0.020 . 1 . . . . . 28 ALA HB . 50683 1 277 . 1 . 1 28 28 ALA HB2 H 1 1.581 0.020 . 1 . . . . . 28 ALA HB . 50683 1 278 . 1 . 1 28 28 ALA HB3 H 1 1.581 0.020 . 1 . . . . . 28 ALA HB . 50683 1 279 . 1 . 1 28 28 ALA C C 13 179.807 0.3 . 1 . . . . . 28 ALA C . 50683 1 280 . 1 . 1 28 28 ALA CA C 13 55.458 0.3 . 1 . . . . . 28 ALA CA . 50683 1 281 . 1 . 1 28 28 ALA CB C 13 17.703 0.3 . 1 . . . . . 28 ALA CB . 50683 1 282 . 1 . 1 28 28 ALA N N 15 123.033 0.3 . 1 . . . . . 28 ALA N . 50683 1 283 . 1 . 1 29 29 LEU H H 1 8.697 0.020 . 1 . . . . . 29 LEU H . 50683 1 284 . 1 . 1 29 29 LEU HA H 1 4.207 0.020 . 1 . . . . . 29 LEU HA . 50683 1 285 . 1 . 1 29 29 LEU HB2 H 1 1.875 0.020 . 1 . . . . . 29 LEU HB2 . 50683 1 286 . 1 . 1 29 29 LEU HB3 H 1 1.875 0.020 . 1 . . . . . 29 LEU HB3 . 50683 1 287 . 1 . 1 29 29 LEU HG H 1 1.557 0.020 . 1 . . . . . 29 LEU HG . 50683 1 288 . 1 . 1 29 29 LEU HD11 H 1 0.905 0.020 . 1 . . . . . 29 LEU HD1 . 50683 1 289 . 1 . 1 29 29 LEU HD12 H 1 0.905 0.020 . 1 . . . . . 29 LEU HD1 . 50683 1 290 . 1 . 1 29 29 LEU HD13 H 1 0.905 0.020 . 1 . . . . . 29 LEU HD1 . 50683 1 291 . 1 . 1 29 29 LEU HD21 H 1 0.905 0.020 . 1 . . . . . 29 LEU HD2 . 50683 1 292 . 1 . 1 29 29 LEU HD22 H 1 0.905 0.020 . 1 . . . . . 29 LEU HD2 . 50683 1 293 . 1 . 1 29 29 LEU HD23 H 1 0.905 0.020 . 1 . . . . . 29 LEU HD2 . 50683 1 294 . 1 . 1 29 29 LEU C C 13 180.210 0.3 . 1 . . . . . 29 LEU C . 50683 1 295 . 1 . 1 29 29 LEU CA C 13 57.980 0.3 . 1 . . . . . 29 LEU CA . 50683 1 296 . 1 . 1 29 29 LEU CB C 13 41.751 0.3 . 1 . . . . . 29 LEU CB . 50683 1 297 . 1 . 1 29 29 LEU CG C 13 27.267 0.3 . 1 . . . . . 29 LEU CG . 50683 1 298 . 1 . 1 29 29 LEU CD1 C 13 27.185 0.3 . 1 . . . . . 29 LEU CD1 . 50683 1 299 . 1 . 1 29 29 LEU CD2 C 13 24.045 0.3 . 1 . . . . . 29 LEU CD2 . 50683 1 300 . 1 . 1 29 29 LEU N N 15 117.346 0.3 . 1 . . . . . 29 LEU N . 50683 1 301 . 1 . 1 30 30 SER H H 1 8.337 0.020 . 1 . . . . . 30 SER H . 50683 1 302 . 1 . 1 30 30 SER HA H 1 4.270 0.020 . 1 . . . . . 30 SER HA . 50683 1 303 . 1 . 1 30 30 SER HB2 H 1 3.816 0.020 . 1 . . . . . 30 SER HB2 . 50683 1 304 . 1 . 1 30 30 SER HB3 H 1 3.816 0.020 . 1 . . . . . 30 SER HB3 . 50683 1 305 . 1 . 1 30 30 SER HG H 1 5.925 0.020 . 1 . . . . . 30 SER HG . 50683 1 306 . 1 . 1 30 30 SER C C 13 176.531 0.3 . 1 . . . . . 30 SER C . 50683 1 307 . 1 . 1 30 30 SER CA C 13 61.558 0.3 . 1 . . . . . 30 SER CA . 50683 1 308 . 1 . 1 30 30 SER CB C 13 63.232 0.3 . 1 . . . . . 30 SER CB . 50683 1 309 . 1 . 1 30 30 SER N N 15 116.391 0.3 . 1 . . . . . 30 SER N . 50683 1 310 . 1 . 1 31 31 GLU H H 1 7.907 0.020 . 1 . . . . . 31 GLU H . 50683 1 311 . 1 . 1 31 31 GLU HA H 1 4.280 0.020 . 1 . . . . . 31 GLU HA . 50683 1 312 . 1 . 1 31 31 GLU HB2 H 1 2.318 0.020 . 1 . . . . . 31 GLU HB2 . 50683 1 313 . 1 . 1 31 31 GLU HB3 H 1 2.318 0.020 . 1 . . . . . 31 GLU HB3 . 50683 1 314 . 1 . 1 31 31 GLU HG2 H 1 2.549 0.020 . 1 . . . . . 31 GLU HG2 . 50683 1 315 . 1 . 1 31 31 GLU HG3 H 1 2.549 0.020 . 1 . . . . . 31 GLU HG3 . 50683 1 316 . 1 . 1 31 31 GLU C C 13 179.325 0.3 . 1 . . . . . 31 GLU C . 50683 1 317 . 1 . 1 31 31 GLU CA C 13 58.781 0.3 . 1 . . . . . 31 GLU CA . 50683 1 318 . 1 . 1 31 31 GLU CB C 13 28.758 0.3 . 1 . . . . . 31 GLU CB . 50683 1 319 . 1 . 1 31 31 GLU CG C 13 35.020 0.3 . 1 . . . . . 31 GLU CG . 50683 1 320 . 1 . 1 31 31 GLU N N 15 121.857 0.3 . 1 . . . . . 31 GLU N . 50683 1 321 . 1 . 1 32 32 VAL H H 1 8.491 0.020 . 1 . . . . . 32 VAL H . 50683 1 322 . 1 . 1 32 32 VAL HA H 1 3.925 0.020 . 1 . . . . . 32 VAL HA . 50683 1 323 . 1 . 1 32 32 VAL HB H 1 2.223 0.020 . 1 . . . . . 32 VAL HB . 50683 1 324 . 1 . 1 32 32 VAL HG11 H 1 1.119 0.020 . 1 . . . . . 32 VAL HG1 . 50683 1 325 . 1 . 1 32 32 VAL HG12 H 1 1.119 0.020 . 1 . . . . . 32 VAL HG1 . 50683 1 326 . 1 . 1 32 32 VAL HG13 H 1 1.119 0.020 . 1 . . . . . 32 VAL HG1 . 50683 1 327 . 1 . 1 32 32 VAL HG21 H 1 1.119 0.020 . 1 . . . . . 32 VAL HG2 . 50683 1 328 . 1 . 1 32 32 VAL HG22 H 1 1.119 0.020 . 1 . . . . . 32 VAL HG2 . 50683 1 329 . 1 . 1 32 32 VAL HG23 H 1 1.119 0.020 . 1 . . . . . 32 VAL HG2 . 50683 1 330 . 1 . 1 32 32 VAL C C 13 177.941 0.3 . 1 . . . . . 32 VAL C . 50683 1 331 . 1 . 1 32 32 VAL CA C 13 66.432 0.3 . 1 . . . . . 32 VAL CA . 50683 1 332 . 1 . 1 32 32 VAL CB C 13 31.896 0.3 . 1 . . . . . 32 VAL CB . 50683 1 333 . 1 . 1 32 32 VAL CG1 C 13 22.319 0.3 . 1 . . . . . 32 VAL CG1 . 50683 1 334 . 1 . 1 32 32 VAL CG2 C 13 20.999 0.3 . 1 . . . . . 32 VAL CG2 . 50683 1 335 . 1 . 1 32 32 VAL N N 15 120.000 0.3 . 1 . . . . . 32 VAL N . 50683 1 336 . 1 . 1 33 33 THR H H 1 8.407 0.020 . 1 . . . . . 33 THR H . 50683 1 337 . 1 . 1 33 33 THR HA H 1 4.391 0.020 . 1 . . . . . 33 THR HA . 50683 1 338 . 1 . 1 33 33 THR HB H 1 3.924 0.020 . 1 . . . . . 33 THR HB . 50683 1 339 . 1 . 1 33 33 THR HG1 H 1 1.283 0.020 . 1 . . . . . 33 THR HG1 . 50683 1 340 . 1 . 1 33 33 THR C C 13 176.842 0.3 . 1 . . . . . 33 THR C . 50683 1 341 . 1 . 1 33 33 THR CA C 13 66.802 0.3 . 1 . . . . . 33 THR CA . 50683 1 342 . 1 . 1 33 33 THR CB C 13 68.356 0.3 . 1 . . . . . 33 THR CB . 50683 1 343 . 1 . 1 33 33 THR CG2 C 13 21.824 0.3 . 1 . . . . . 33 THR CG2 . 50683 1 344 . 1 . 1 33 33 THR N N 15 111.718 0.3 . 1 . . . . . 33 THR N . 50683 1 345 . 1 . 1 34 34 ALA H H 1 7.723 0.020 . 1 . . . . . 34 ALA H . 50683 1 346 . 1 . 1 34 34 ALA HA H 1 4.155 0.020 . 1 . . . . . 34 ALA HA . 50683 1 347 . 1 . 1 34 34 ALA HB1 H 1 1.629 0.020 . 1 . . . . . 34 ALA HB . 50683 1 348 . 1 . 1 34 34 ALA HB2 H 1 1.629 0.020 . 1 . . . . . 34 ALA HB . 50683 1 349 . 1 . 1 34 34 ALA HB3 H 1 1.629 0.020 . 1 . . . . . 34 ALA HB . 50683 1 350 . 1 . 1 34 34 ALA C C 13 180.243 0.3 . 1 . . . . . 34 ALA C . 50683 1 351 . 1 . 1 34 34 ALA CA C 13 55.719 0.3 . 1 . . . . . 34 ALA CA . 50683 1 352 . 1 . 1 34 34 ALA CB C 13 18.274 0.3 . 1 . . . . . 34 ALA CB . 50683 1 353 . 1 . 1 34 34 ALA N N 15 123.649 0.3 . 1 . . . . . 34 ALA N . 50683 1 354 . 1 . 1 35 35 ALA H H 1 7.912 0.020 . 1 . . . . . 35 ALA H . 50683 1 355 . 1 . 1 35 35 ALA HA H 1 4.258 0.020 . 1 . . . . . 35 ALA HA . 50683 1 356 . 1 . 1 35 35 ALA HB1 H 1 1.612 0.020 . 1 . . . . . 35 ALA HB . 50683 1 357 . 1 . 1 35 35 ALA HB2 H 1 1.612 0.020 . 1 . . . . . 35 ALA HB . 50683 1 358 . 1 . 1 35 35 ALA HB3 H 1 1.612 0.020 . 1 . . . . . 35 ALA HB . 50683 1 359 . 1 . 1 35 35 ALA C C 13 180.877 0.3 . 1 . . . . . 35 ALA C . 50683 1 360 . 1 . 1 35 35 ALA CA C 13 55.129 0.3 . 1 . . . . . 35 ALA CA . 50683 1 361 . 1 . 1 35 35 ALA CB C 13 17.631 0.3 . 1 . . . . . 35 ALA CB . 50683 1 362 . 1 . 1 35 35 ALA N N 15 121.018 0.3 . 1 . . . . . 35 ALA N . 50683 1 363 . 1 . 1 36 36 LEU H H 1 8.487 0.020 . 1 . . . . . 36 LEU H . 50683 1 364 . 1 . 1 36 36 LEU HA H 1 4.152 0.020 . 1 . . . . . 36 LEU HA . 50683 1 365 . 1 . 1 36 36 LEU HB2 H 1 1.928 0.020 . 1 . . . . . 36 LEU HB2 . 50683 1 366 . 1 . 1 36 36 LEU HB3 H 1 1.928 0.020 . 1 . . . . . 36 LEU HB3 . 50683 1 367 . 1 . 1 36 36 LEU HG H 1 1.629 0.020 . 1 . . . . . 36 LEU HG . 50683 1 368 . 1 . 1 36 36 LEU HD11 H 1 0.942 0.020 . 1 . . . . . 36 LEU HD1 . 50683 1 369 . 1 . 1 36 36 LEU HD12 H 1 0.942 0.020 . 1 . . . . . 36 LEU HD1 . 50683 1 370 . 1 . 1 36 36 LEU HD13 H 1 0.942 0.020 . 1 . . . . . 36 LEU HD1 . 50683 1 371 . 1 . 1 36 36 LEU HD21 H 1 0.942 0.020 . 1 . . . . . 36 LEU HD2 . 50683 1 372 . 1 . 1 36 36 LEU HD22 H 1 0.942 0.020 . 1 . . . . . 36 LEU HD2 . 50683 1 373 . 1 . 1 36 36 LEU HD23 H 1 0.942 0.020 . 1 . . . . . 36 LEU HD2 . 50683 1 374 . 1 . 1 36 36 LEU C C 13 178.902 0.3 . 1 . . . . . 36 LEU C . 50683 1 375 . 1 . 1 36 36 LEU CA C 13 58.096 0.3 . 1 . . . . . 36 LEU CA . 50683 1 376 . 1 . 1 36 36 LEU CB C 13 42.096 0.3 . 1 . . . . . 36 LEU CB . 50683 1 377 . 1 . 1 36 36 LEU CG C 13 26.855 0.3 . 1 . . . . . 36 LEU CG . 50683 1 378 . 1 . 1 36 36 LEU CD1 C 13 23.370 0.3 . 1 . . . . . 36 LEU CD1 . 50683 1 379 . 1 . 1 36 36 LEU N N 15 119.593 0.3 . 1 . . . . . 36 LEU N . 50683 1 380 . 1 . 1 37 37 ARG H H 1 8.461 0.020 . 1 . . . . . 37 ARG H . 50683 1 381 . 1 . 1 37 37 ARG HA H 1 4.015 0.020 . 1 . . . . . 37 ARG HA . 50683 1 382 . 1 . 1 37 37 ARG HB2 H 1 1.928 0.020 . 1 . . . . . 37 ARG HB2 . 50683 1 383 . 1 . 1 37 37 ARG HB3 H 1 1.928 0.020 . 1 . . . . . 37 ARG HB3 . 50683 1 384 . 1 . 1 37 37 ARG HG2 H 1 1.616 0.020 . 1 . . . . . 37 ARG HG2 . 50683 1 385 . 1 . 1 37 37 ARG HG3 H 1 1.616 0.020 . 1 . . . . . 37 ARG HG3 . 50683 1 386 . 1 . 1 37 37 ARG HD2 H 1 3.230 0.020 . 1 . . . . . 37 ARG HD2 . 50683 1 387 . 1 . 1 37 37 ARG HD3 H 1 3.230 0.020 . 1 . . . . . 37 ARG HD3 . 50683 1 388 . 1 . 1 37 37 ARG HE H 1 7.556 0.020 . 1 . . . . . 37 ARG HE . 50683 1 389 . 1 . 1 37 37 ARG C C 13 178.864 0.3 . 1 . . . . . 37 ARG C . 50683 1 390 . 1 . 1 37 37 ARG CA C 13 60.346 0.3 . 1 . . . . . 37 ARG CA . 50683 1 391 . 1 . 1 37 37 ARG CB C 13 30.042 0.3 . 1 . . . . . 37 ARG CB . 50683 1 392 . 1 . 1 37 37 ARG CG C 13 27.869 0.3 . 1 . . . . . 37 ARG CG . 50683 1 393 . 1 . 1 37 37 ARG CD C 13 43.743 0.3 . 1 . . . . . 37 ARG CD . 50683 1 394 . 1 . 1 37 37 ARG N N 15 118.172 0.3 . 1 . . . . . 37 ARG N . 50683 1 395 . 1 . 1 38 38 GLU H H 1 7.808 0.020 . 1 . . . . . 38 GLU H . 50683 1 396 . 1 . 1 38 38 GLU HA H 1 4.193 0.020 . 1 . . . . . 38 GLU HA . 50683 1 397 . 1 . 1 38 38 GLU HB2 H 1 2.246 0.020 . 1 . . . . . 38 GLU HB2 . 50683 1 398 . 1 . 1 38 38 GLU HB3 H 1 2.246 0.020 . 1 . . . . . 38 GLU HB3 . 50683 1 399 . 1 . 1 38 38 GLU HG2 H 1 2.451 0.020 . 1 . . . . . 38 GLU HG2 . 50683 1 400 . 1 . 1 38 38 GLU HG3 H 1 2.451 0.020 . 1 . . . . . 38 GLU HG3 . 50683 1 401 . 1 . 1 38 38 GLU C C 13 178.582 0.3 . 1 . . . . . 38 GLU C . 50683 1 402 . 1 . 1 38 38 GLU CA C 13 58.910 0.3 . 1 . . . . . 38 GLU CA . 50683 1 403 . 1 . 1 38 38 GLU CB C 13 29.545 0.3 . 1 . . . . . 38 GLU CB . 50683 1 404 . 1 . 1 38 38 GLU CG C 13 35.530 0.3 . 1 . . . . . 38 GLU CG . 50683 1 405 . 1 . 1 38 38 GLU N N 15 117.160 0.3 . 1 . . . . . 38 GLU N . 50683 1 406 . 1 . 1 39 39 ARG H H 1 7.931 0.020 . 1 . . . . . 39 ARG H . 50683 1 407 . 1 . 1 39 39 ARG HA H 1 4.250 0.020 . 1 . . . . . 39 ARG HA . 50683 1 408 . 1 . 1 39 39 ARG HB2 H 1 2.024 0.020 . 2 . . . . . 39 ARG HB2 . 50683 1 409 . 1 . 1 39 39 ARG HB3 H 1 1.931 0.020 . 2 . . . . . 39 ARG HB3 . 50683 1 410 . 1 . 1 39 39 ARG HG2 H 1 1.476 0.020 . 1 . . . . . 39 ARG HG2 . 50683 1 411 . 1 . 1 39 39 ARG HG3 H 1 1.476 0.020 . 1 . . . . . 39 ARG HG3 . 50683 1 412 . 1 . 1 39 39 ARG HD2 H 1 3.233 0.020 . 1 . . . . . 39 ARG HD2 . 50683 1 413 . 1 . 1 39 39 ARG HD3 H 1 3.233 0.020 . 1 . . . . . 39 ARG HD3 . 50683 1 414 . 1 . 1 39 39 ARG HE H 1 6.979 0.020 . 1 . . . . . 39 ARG HE . 50683 1 415 . 1 . 1 39 39 ARG C C 13 177.838 0.3 . 1 . . . . . 39 ARG C . 50683 1 416 . 1 . 1 39 39 ARG CA C 13 57.950 0.3 . 1 . . . . . 39 ARG CA . 50683 1 417 . 1 . 1 39 39 ARG CB C 13 30.327 0.3 . 1 . . . . . 39 ARG CB . 50683 1 418 . 1 . 1 39 39 ARG CG C 13 26.952 0.3 . 1 . . . . . 39 ARG CG . 50683 1 419 . 1 . 1 39 39 ARG CD C 13 43.034 0.3 . 1 . . . . . 39 ARG CD . 50683 1 420 . 1 . 1 39 39 ARG N N 15 118.303 0.3 . 1 . . . . . 39 ARG N . 50683 1 421 . 1 . 1 40 40 LEU H H 1 8.123 0.020 . 1 . . . . . 40 LEU H . 50683 1 422 . 1 . 1 40 40 LEU HA H 1 4.260 0.020 . 1 . . . . . 40 LEU HA . 50683 1 423 . 1 . 1 40 40 LEU HB2 H 1 1.769 0.020 . 1 . . . . . 40 LEU HB2 . 50683 1 424 . 1 . 1 40 40 LEU HB3 H 1 1.769 0.020 . 1 . . . . . 40 LEU HB3 . 50683 1 425 . 1 . 1 40 40 LEU HG H 1 1.527 0.020 . 1 . . . . . 40 LEU HG . 50683 1 426 . 1 . 1 40 40 LEU HD11 H 1 0.904 0.020 . 1 . . . . . 40 LEU HD1 . 50683 1 427 . 1 . 1 40 40 LEU HD12 H 1 0.904 0.020 . 1 . . . . . 40 LEU HD1 . 50683 1 428 . 1 . 1 40 40 LEU HD13 H 1 0.904 0.020 . 1 . . . . . 40 LEU HD1 . 50683 1 429 . 1 . 1 40 40 LEU HD21 H 1 0.904 0.020 . 1 . . . . . 40 LEU HD2 . 50683 1 430 . 1 . 1 40 40 LEU HD22 H 1 0.904 0.020 . 1 . . . . . 40 LEU HD2 . 50683 1 431 . 1 . 1 40 40 LEU HD23 H 1 0.904 0.020 . 1 . . . . . 40 LEU HD2 . 50683 1 432 . 1 . 1 40 40 LEU C C 13 177.095 0.3 . 1 . . . . . 40 LEU C . 50683 1 433 . 1 . 1 40 40 LEU CA C 13 55.816 0.3 . 1 . . . . . 40 LEU CA . 50683 1 434 . 1 . 1 40 40 LEU CB C 13 42.096 0.3 . 1 . . . . . 40 LEU CB . 50683 1 435 . 1 . 1 40 40 LEU CG C 13 26.772 0.3 . 1 . . . . . 40 LEU CG . 50683 1 436 . 1 . 1 40 40 LEU CD1 C 13 22.484 0.3 . 1 . . . . . 40 LEU CD1 . 50683 1 437 . 1 . 1 40 40 LEU N N 15 117.602 0.3 . 1 . . . . . 40 LEU N . 50683 1 438 . 1 . 1 41 41 HIS H H 1 7.771 0.020 . 1 . . . . . 41 HIS H . 50683 1 439 . 1 . 1 41 41 HIS HA H 1 4.439 0.020 . 1 . . . . . 41 HIS HA . 50683 1 440 . 1 . 1 41 41 HIS HB2 H 1 3.194 0.020 . 1 . . . . . 41 HIS HB2 . 50683 1 441 . 1 . 1 41 41 HIS HB3 H 1 3.194 0.020 . 1 . . . . . 41 HIS HB3 . 50683 1 442 . 1 . 1 41 41 HIS C C 13 174.287 0.3 . 1 . . . . . 41 HIS C . 50683 1 443 . 1 . 1 41 41 HIS CA C 13 55.399 0.3 . 1 . . . . . 41 HIS CA . 50683 1 444 . 1 . 1 41 41 HIS CB C 13 27.974 0.3 . 1 . . . . . 41 HIS CB . 50683 1 445 . 1 . 1 41 41 HIS N N 15 115.719 0.3 . 1 . . . . . 41 HIS N . 50683 1 446 . 1 . 1 42 42 ARG H H 1 7.929 0.020 . 1 . . . . . 42 ARG H . 50683 1 447 . 1 . 1 42 42 ARG HA H 1 4.352 0.020 . 1 . . . . . 42 ARG HA . 50683 1 448 . 1 . 1 42 42 ARG HB2 H 1 1.821 0.020 . 1 . . . . . 42 ARG HB2 . 50683 1 449 . 1 . 1 42 42 ARG HB3 H 1 1.821 0.020 . 1 . . . . . 42 ARG HB3 . 50683 1 450 . 1 . 1 42 42 ARG HG2 H 1 1.581 0.020 . 1 . . . . . 42 ARG HG2 . 50683 1 451 . 1 . 1 42 42 ARG HG3 H 1 1.581 0.020 . 1 . . . . . 42 ARG HG3 . 50683 1 452 . 1 . 1 42 42 ARG HD2 H 1 3.154 0.020 . 1 . . . . . 42 ARG HD2 . 50683 1 453 . 1 . 1 42 42 ARG HD3 H 1 3.154 0.020 . 1 . . . . . 42 ARG HD3 . 50683 1 454 . 1 . 1 42 42 ARG HE H 1 7.354 0.020 . 1 . . . . . 42 ARG HE . 50683 1 455 . 1 . 1 42 42 ARG C C 13 174.992 0.3 . 1 . . . . . 42 ARG C . 50683 1 456 . 1 . 1 42 42 ARG CA C 13 56.198 0.3 . 1 . . . . . 42 ARG CA . 50683 1 457 . 1 . 1 42 42 ARG CB C 13 31.883 0.3 . 1 . . . . . 42 ARG CB . 50683 1 458 . 1 . 1 42 42 ARG CG C 13 26.928 0.3 . 1 . . . . . 42 ARG CG . 50683 1 459 . 1 . 1 42 42 ARG CD C 13 43.365 0.3 . 1 . . . . . 42 ARG CD . 50683 1 460 . 1 . 1 42 42 ARG N N 15 120.567 0.3 . 1 . . . . . 42 ARG N . 50683 1 461 . 1 . 1 43 43 TRP H H 1 7.570 0.020 . 1 . . . . . 43 TRP H . 50683 1 462 . 1 . 1 43 43 TRP HA H 1 4.640 0.020 . 1 . . . . . 43 TRP HA . 50683 1 463 . 1 . 1 43 43 TRP HB2 H 1 3.417 0.020 . 2 . . . . . 43 TRP HB2 . 50683 1 464 . 1 . 1 43 43 TRP HB3 H 1 3.246 0.020 . 2 . . . . . 43 TRP HB3 . 50683 1 465 . 1 . 1 43 43 TRP HE1 H 1 9.970 0.020 . 1 . . . . . 43 TRP HE1 . 50683 1 466 . 1 . 1 43 43 TRP C C 13 180.845 0.3 . 1 . . . . . 43 TRP C . 50683 1 467 . 1 . 1 43 43 TRP CA C 13 58.681 0.3 . 1 . . . . . 43 TRP CA . 50683 1 468 . 1 . 1 43 43 TRP CB C 13 30.112 0.3 . 1 . . . . . 43 TRP CB . 50683 1 469 . 1 . 1 43 43 TRP N N 15 125.692 0.3 . 1 . . . . . 43 TRP N . 50683 1 470 . 1 . 1 43 43 TRP NE1 N 15 128.018 0.3 . 1 . . . . . 43 TRP NE1 . 50683 1 stop_ save_