data_51729 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51729 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for a-Cobratoxin from Naja Atra ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-13 _Entry.Accession_date 2022-12-13 _Entry.Last_release_date 2023-07-19 _Entry.Original_release_date 2023-07-19 _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 1 _Entry.Generated_software_label $software_1 _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 Wen-Chian Lai . . . . 51729 2 'Chiao Hsuan' Shu . . . . 51729 3 'Chu Ya' Wu . . . . 51729 4 'Shih Che' Sue . . . . 51729 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51729 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 51729 '15N chemical shifts' 68 51729 '1H chemical shifts' 355 51729 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 . . 2023-08-02 . original BMRB . 51729 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51729 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N NMR assignments of Naja atra short chain neurotoxin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Wen-Chian Lai . . . . 51729 1 2 'Chiao Hsuan' Shu . . . . 51729 1 3 'Chu Ya' Wu . . . . 51729 1 4 'Shih Che' Sue . . . . 51729 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51729 _Assembly.ID 1 _Assembly.Name Neurotoxin _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 Neurotoxin 1 $entity_1 . . yes native no no . . . 51729 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 25 25 SG . . . 3 CYS SG . . . 24 CYS SG 51729 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 42 42 SG . . . 17 CYS SG . . . 41 CYS SG 51729 1 3 disulfide single . 1 . 1 CYS 44 44 SG . 1 . 1 CYS 55 55 SG . . . 43 CYS SG . . . 54 CYS SG 51729 1 4 disulfide single . 1 . 1 CYS 56 56 SG . 1 . 1 CYS 61 61 SG . . . 55 CYS SG . . . 60 CYS SG 51729 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51729 _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 ; GLECHNQQSSQTPTTTGCSG GETNCYKKRWRDHRGYRTER GCGCPSVKNGIEINCCTTDR CNN ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 0 GLY . 51729 1 2 1 LEU . 51729 1 3 2 GLU . 51729 1 4 3 CYS . 51729 1 5 4 HIS . 51729 1 6 5 ASN . 51729 1 7 6 GLN . 51729 1 8 7 GLN . 51729 1 9 8 SER . 51729 1 10 9 SER . 51729 1 11 10 GLN . 51729 1 12 11 THR . 51729 1 13 12 PRO . 51729 1 14 13 THR . 51729 1 15 14 THR . 51729 1 16 15 THR . 51729 1 17 16 GLY . 51729 1 18 17 CYS . 51729 1 19 18 SER . 51729 1 20 19 GLY . 51729 1 21 20 GLY . 51729 1 22 21 GLU . 51729 1 23 22 THR . 51729 1 24 23 ASN . 51729 1 25 24 CYS . 51729 1 26 25 TYR . 51729 1 27 26 LYS . 51729 1 28 27 LYS . 51729 1 29 28 ARG . 51729 1 30 29 TRP . 51729 1 31 30 ARG . 51729 1 32 31 ASP . 51729 1 33 32 HIS . 51729 1 34 33 ARG . 51729 1 35 34 GLY . 51729 1 36 35 TYR . 51729 1 37 36 ARG . 51729 1 38 37 THR . 51729 1 39 38 GLU . 51729 1 40 39 ARG . 51729 1 41 40 GLY . 51729 1 42 41 CYS . 51729 1 43 42 GLY . 51729 1 44 43 CYS . 51729 1 45 44 PRO . 51729 1 46 45 SER . 51729 1 47 46 VAL . 51729 1 48 47 LYS . 51729 1 49 48 ASN . 51729 1 50 49 GLY . 51729 1 51 50 ILE . 51729 1 52 51 GLU . 51729 1 53 52 ILE . 51729 1 54 53 ASN . 51729 1 55 54 CYS . 51729 1 56 55 CYS . 51729 1 57 56 THR . 51729 1 58 57 THR . 51729 1 59 58 ASP . 51729 1 60 59 ARG . 51729 1 61 60 CYS . 51729 1 62 61 ASN . 51729 1 63 62 ASN . 51729 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 . GLY 1 1 51729 1 . LEU 2 2 51729 1 . GLU 3 3 51729 1 . CYS 4 4 51729 1 . HIS 5 5 51729 1 . ASN 6 6 51729 1 . GLN 7 7 51729 1 . GLN 8 8 51729 1 . SER 9 9 51729 1 . SER 10 10 51729 1 . GLN 11 11 51729 1 . THR 12 12 51729 1 . PRO 13 13 51729 1 . THR 14 14 51729 1 . THR 15 15 51729 1 . THR 16 16 51729 1 . GLY 17 17 51729 1 . CYS 18 18 51729 1 . SER 19 19 51729 1 . GLY 20 20 51729 1 . GLY 21 21 51729 1 . GLU 22 22 51729 1 . THR 23 23 51729 1 . ASN 24 24 51729 1 . CYS 25 25 51729 1 . TYR 26 26 51729 1 . LYS 27 27 51729 1 . LYS 28 28 51729 1 . ARG 29 29 51729 1 . TRP 30 30 51729 1 . ARG 31 31 51729 1 . ASP 32 32 51729 1 . HIS 33 33 51729 1 . ARG 34 34 51729 1 . GLY 35 35 51729 1 . TYR 36 36 51729 1 . ARG 37 37 51729 1 . THR 38 38 51729 1 . GLU 39 39 51729 1 . ARG 40 40 51729 1 . GLY 41 41 51729 1 . CYS 42 42 51729 1 . GLY 43 43 51729 1 . CYS 44 44 51729 1 . PRO 45 45 51729 1 . SER 46 46 51729 1 . VAL 47 47 51729 1 . LYS 48 48 51729 1 . ASN 49 49 51729 1 . GLY 50 50 51729 1 . ILE 51 51 51729 1 . GLU 52 52 51729 1 . ILE 53 53 51729 1 . ASN 54 54 51729 1 . CYS 55 55 51729 1 . CYS 56 56 51729 1 . THR 57 57 51729 1 . THR 58 58 51729 1 . ASP 59 59 51729 1 . ARG 60 60 51729 1 . CYS 61 61 51729 1 . ASN 62 62 51729 1 . ASN 63 63 51729 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 51729 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51729 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 51729 _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 . . pET9a . . . 51729 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51729 _Sample.ID 1 _Sample.Name '13C 15N short chain neurotoxin' _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 DSS 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 51729 1 2 Neurotoxin '[U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 51729 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 51729 _Sample_condition_list.ID 1 _Sample_condition_list.Name '10mM phosphate pH6' _Sample_condition_list.Details liquid 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 . M 51729 1 pH 6 . pH 51729 1 pressure 1 . atm 51729 1 temperature 298 . K 51729 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51729 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51729 1 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 51729 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'BRUKER AVANCE-850NMR SPECTROMETER' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51729 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'BRUKER AVANCE 600 NMR' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51729 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 5 '2D HBCBCGCDHD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 6 '2D HBCBCGCDCEHE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 8 '3D HN(CO)CACB' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 1 9 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51729 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 51729 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name NTX _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51729 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51729 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51729 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 51729 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name rsNTX _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 7 '3D HNCACB' . . . 51729 1 8 '3D HN(CO)CACB' . . . 51729 1 9 '3D HN(CO)CA' . . . 51729 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 . . 51729 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 GLY HA2 H 1 3.84 0.000 . 2 . . . . . 0 GLY HA2 . 51729 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.84 0.000 . 2 . . . . . 0 GLY HA3 . 51729 1 3 . 1 . 1 1 1 GLY C C 13 169.3 0.000 . 1 . . . . . 0 GLY C . 51729 1 4 . 1 . 1 1 1 GLY CA C 13 43.51 0.012 . 1 . . . . . 0 GLY CA . 51729 1 5 . 1 . 1 2 2 LEU H H 1 8.426 0.006 . 1 . . . . . 1 LEU H . 51729 1 6 . 1 . 1 2 2 LEU HA H 1 4.489 0.011 . 1 . . . . . 1 LEU HA . 51729 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.351 0.004 . 2 . . . . . 1 LEU HB2 . 51729 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.351 0.004 . 2 . . . . . 1 LEU HB3 . 51729 1 9 . 1 . 1 2 2 LEU HG H 1 1.444 0.002 . 1 . . . . . 1 LEU HG . 51729 1 10 . 1 . 1 2 2 LEU HD11 H 1 0.618 0.003 . 2 . . . . . 1 LEU MD1 . 51729 1 11 . 1 . 1 2 2 LEU HD12 H 1 0.618 0.003 . 2 . . . . . 1 LEU MD1 . 51729 1 12 . 1 . 1 2 2 LEU HD13 H 1 0.618 0.003 . 2 . . . . . 1 LEU MD1 . 51729 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.723 0.002 . 2 . . . . . 1 LEU MD2 . 51729 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.723 0.002 . 2 . . . . . 1 LEU MD2 . 51729 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.723 0.002 . 2 . . . . . 1 LEU MD2 . 51729 1 16 . 1 . 1 2 2 LEU C C 13 174.7 0.000 . 1 . . . . . 1 LEU C . 51729 1 17 . 1 . 1 2 2 LEU CA C 13 55.25 0.036 . 1 . . . . . 1 LEU CA . 51729 1 18 . 1 . 1 2 2 LEU CB C 13 44.89 0.023 . 1 . . . . . 1 LEU CB . 51729 1 19 . 1 . 1 2 2 LEU CG C 13 26.64 0.025 . 1 . . . . . 1 LEU CG . 51729 1 20 . 1 . 1 2 2 LEU CD1 C 13 26.50 0.025 . 2 . . . . . 1 LEU CD1 . 51729 1 21 . 1 . 1 2 2 LEU CD2 C 13 22.58 0.038 . 2 . . . . . 1 LEU CD2 . 51729 1 22 . 1 . 1 2 2 LEU N N 15 124.4 0.070 . 1 . . . . . 1 LEU N . 51729 1 23 . 1 . 1 3 3 GLU H H 1 8.423 0.006 . 1 . . . . . 2 GLU H . 51729 1 24 . 1 . 1 3 3 GLU HA H 1 5.076 0.007 . 1 . . . . . 2 GLU HA . 51729 1 25 . 1 . 1 3 3 GLU HB2 H 1 2.064 0.009 . 2 . . . . . 2 GLU HB2 . 51729 1 26 . 1 . 1 3 3 GLU HB3 H 1 2.064 0.009 . 2 . . . . . 2 GLU HB3 . 51729 1 27 . 1 . 1 3 3 GLU HG2 H 1 1.796 0.005 . 2 . . . . . 2 GLU HG2 . 51729 1 28 . 1 . 1 3 3 GLU HG3 H 1 1.796 0.005 . 2 . . . . . 2 GLU HG3 . 51729 1 29 . 1 . 1 3 3 GLU C C 13 175.2 0.000 . 1 . . . . . 2 GLU C . 51729 1 30 . 1 . 1 3 3 GLU CA C 13 54.58 0.018 . 1 . . . . . 2 GLU CA . 51729 1 31 . 1 . 1 3 3 GLU CB C 13 32.39 0.097 . 1 . . . . . 2 GLU CB . 51729 1 32 . 1 . 1 3 3 GLU CG C 13 36.71 0.035 . 1 . . . . . 2 GLU CG . 51729 1 33 . 1 . 1 3 3 GLU N N 15 126.0 0.052 . 1 . . . . . 2 GLU N . 51729 1 34 . 1 . 1 4 4 CYS H H 1 8.456 0.007 . 1 . . . . . 3 CYS H . 51729 1 35 . 1 . 1 4 4 CYS HA H 1 5.089 0.115 . 1 . . . . . 3 CYS HA . 51729 1 36 . 1 . 1 4 4 CYS HB2 H 1 2.951 0.006 . 2 . . . . . 3 CYS HB2 . 51729 1 37 . 1 . 1 4 4 CYS HB3 H 1 2.313 0.011 . 2 . . . . . 3 CYS HB3 . 51729 1 38 . 1 . 1 4 4 CYS C C 13 175.7 0.000 . 1 . . . . . 3 CYS C . 51729 1 39 . 1 . 1 4 4 CYS CA C 13 51.41 0.025 . 1 . . . . . 3 CYS CA . 51729 1 40 . 1 . 1 4 4 CYS CB C 13 41.48 0.028 . 1 . . . . . 3 CYS CB . 51729 1 41 . 1 . 1 4 4 CYS N N 15 120.6 0.080 . 1 . . . . . 3 CYS N . 51729 1 42 . 1 . 1 5 5 HIS H H 1 9.512 0.005 . 1 . . . . . 4 HIS H . 51729 1 43 . 1 . 1 5 5 HIS HA H 1 5.138 0.007 . 1 . . . . . 4 HIS HA . 51729 1 44 . 1 . 1 5 5 HIS HB2 H 1 3.533 0.008 . 1 . . . . . 4 HIS HB2 . 51729 1 45 . 1 . 1 5 5 HIS HB3 H 1 2.682 0.007 . 1 . . . . . 4 HIS HB3 . 51729 1 46 . 1 . 1 5 5 HIS HD2 H 1 6.567 0.012 . 1 . . . . . 4 HIS HD2 . 51729 1 47 . 1 . 1 5 5 HIS HE1 H 1 7.947 0 . 1 . . . . . 4 HIS HE1 . 51729 1 48 . 1 . 1 5 5 HIS C C 13 176.8 0.000 . 1 . . . . . 4 HIS C . 51729 1 49 . 1 . 1 5 5 HIS CA C 13 58.36 0.019 . 1 . . . . . 4 HIS CA . 51729 1 50 . 1 . 1 5 5 HIS CB C 13 28.71 0.198 . 1 . . . . . 4 HIS CB . 51729 1 51 . 1 . 1 5 5 HIS N N 15 120.6 0.056 . 1 . . . . . 4 HIS N . 51729 1 52 . 1 . 1 6 6 ASN HA H 1 4.82 0.018 . 1 . . . . . 5 ASN HA . 51729 1 53 . 1 . 1 6 6 ASN HB2 H 1 3.11 0.008 . 2 . . . . . 5 ASN HB2 . 51729 1 54 . 1 . 1 6 6 ASN HB3 H 1 2.21 0.012 . 2 . . . . . 5 ASN HB3 . 51729 1 55 . 1 . 1 6 6 ASN HD21 H 1 7.62 0.010 . 2 . . . . . 5 ASN HD21 . 51729 1 56 . 1 . 1 6 6 ASN HD22 H 1 6.90 0.011 . 2 . . . . . 5 ASN HD22 . 51729 1 57 . 1 . 1 6 6 ASN C C 13 174.8 0.000 . 1 . . . . . 5 ASN C . 51729 1 58 . 1 . 1 6 6 ASN CA C 13 51.9 0.034 . 1 . . . . . 5 ASN CA . 51729 1 59 . 1 . 1 6 6 ASN CB C 13 38.69 0.143 . 1 . . . . . 5 ASN CB . 51729 1 60 . 1 . 1 6 6 ASN N N 15 116.6 0.072 . 1 . . . . . 5 ASN N . 51729 1 61 . 1 . 1 6 6 ASN ND2 N 15 111.9 0.042 . 1 . . . . . 5 ASN ND2 . 51729 1 62 . 1 . 1 7 7 GLN H H 1 9.135 0.057 . 1 . . . . . 6 GLN H . 51729 1 63 . 1 . 1 7 7 GLN HA H 1 4.581 0.009 . 1 . . . . . 6 GLN HA . 51729 1 64 . 1 . 1 7 7 GLN HB2 H 1 2.702 0.001 . 2 . . . . . 6 GLN HB2 . 51729 1 65 . 1 . 1 7 7 GLN HB3 H 1 2.562 0.020 . 2 . . . . . 6 GLN HB3 . 51729 1 66 . 1 . 1 7 7 GLN HG2 H 1 2.072 0.000 . 2 . . . . . 6 GLN HG2 . 51729 1 67 . 1 . 1 7 7 GLN HG3 H 1 2.015 0.035 . 2 . . . . . 6 GLN HG3 . 51729 1 68 . 1 . 1 7 7 GLN HE21 H 1 7.676 0.005 . 2 . . . . . 6 GLN HE21 . 51729 1 69 . 1 . 1 7 7 GLN HE22 H 1 6.974 0.005 . 2 . . . . . 6 GLN HE22 . 51729 1 70 . 1 . 1 7 7 GLN C C 13 175.2 0.000 . 1 . . . . . 6 GLN C . 51729 1 71 . 1 . 1 7 7 GLN CA C 13 55.99 0.080 . 1 . . . . . 6 GLN CA . 51729 1 72 . 1 . 1 7 7 GLN CB C 13 26.98 0.032 . 1 . . . . . 6 GLN CB . 51729 1 73 . 1 . 1 7 7 GLN CG C 13 33.12 0.024 . 1 . . . . . 6 GLN CG . 51729 1 74 . 1 . 1 7 7 GLN N N 15 125.8 0.041 . 1 . . . . . 6 GLN N . 51729 1 75 . 1 . 1 7 7 GLN NE2 N 15 112.3 0.089 . 1 . . . . . 6 GLN NE2 . 51729 1 76 . 1 . 1 8 8 GLN H H 1 8.474 0.009 . 1 . . . . . 7 GLN H . 51729 1 77 . 1 . 1 8 8 GLN HA H 1 4.581 0.009 . 1 . . . . . 7 GLN HA . 51729 1 78 . 1 . 1 8 8 GLN HB2 H 1 2.282 0.012 . 2 . . . . . 7 GLN HB2 . 51729 1 79 . 1 . 1 8 8 GLN HB3 H 1 2.020 0.008 . 2 . . . . . 7 GLN HB3 . 51729 1 80 . 1 . 1 8 8 GLN HG2 H 1 2.613 0.028 . 2 . . . . . 7 GLN HG2 . 51729 1 81 . 1 . 1 8 8 GLN HG3 H 1 2.613 0.028 . 2 . . . . . 7 GLN HG3 . 51729 1 82 . 1 . 1 8 8 GLN HE21 H 1 7.812 0.008 . 2 . . . . . 7 GLN HE21 . 51729 1 83 . 1 . 1 8 8 GLN HE22 H 1 6.482 0.013 . 2 . . . . . 7 GLN HE22 . 51729 1 84 . 1 . 1 8 8 GLN C C 13 176.5 0.000 . 1 . . . . . 7 GLN C . 51729 1 85 . 1 . 1 8 8 GLN CA C 13 54.86 0.018 . 1 . . . . . 7 GLN CA . 51729 1 86 . 1 . 1 8 8 GLN CB C 13 30.61 0.007 . 1 . . . . . 7 GLN CB . 51729 1 87 . 1 . 1 8 8 GLN CG C 13 34.44 0.024 . 1 . . . . . 7 GLN CG . 51729 1 88 . 1 . 1 8 8 GLN N N 15 120.9 0.145 . 1 . . . . . 7 GLN N . 51729 1 89 . 1 . 1 8 8 GLN NE2 N 15 109.4 0.033 . 1 . . . . . 7 GLN NE2 . 51729 1 90 . 1 . 1 9 9 SER H H 1 9.040 0.009 . 1 . . . . . 8 SER H . 51729 1 91 . 1 . 1 9 9 SER HA H 1 4.776 0.039 . 1 . . . . . 8 SER HA . 51729 1 92 . 1 . 1 9 9 SER HB2 H 1 4.278 0.078 . 2 . . . . . 8 SER HB2 . 51729 1 93 . 1 . 1 9 9 SER HB3 H 1 4.278 0.078 . 2 . . . . . 8 SER HB3 . 51729 1 94 . 1 . 1 9 9 SER CA C 13 59.83 0.073 . 1 . . . . . 8 SER CA . 51729 1 95 . 1 . 1 9 9 SER CB C 13 62.60 0.000 . 1 . . . . . 8 SER CB . 51729 1 96 . 1 . 1 9 9 SER N N 15 114.5 0.055 . 1 . . . . . 8 SER N . 51729 1 97 . 1 . 1 10 10 SER HA H 1 4.706 0.000 . 1 . . . . . 9 SER HA . 51729 1 98 . 1 . 1 10 10 SER HB2 H 1 4.027 0.000 . 2 . . . . . 9 SER HB2 . 51729 1 99 . 1 . 1 10 10 SER HB3 H 1 4.027 0.000 . 2 . . . . . 9 SER HB3 . 51729 1 100 . 1 . 1 10 10 SER C C 13 174.1 0.000 . 1 . . . . . 9 SER C . 51729 1 101 . 1 . 1 10 10 SER CA C 13 57.78 0.000 . 1 . . . . . 9 SER CA . 51729 1 102 . 1 . 1 10 10 SER CB C 13 62.74 0.000 . 1 . . . . . 9 SER CB . 51729 1 103 . 1 . 1 11 11 GLN H H 1 7.976 0.005 . 1 . . . . . 10 GLN H . 51729 1 104 . 1 . 1 11 11 GLN HA H 1 4.294 0.008 . 1 . . . . . 10 GLN HA . 51729 1 105 . 1 . 1 11 11 GLN HB2 H 1 2.339 0.007 . 2 . . . . . 10 GLN HB2 . 51729 1 106 . 1 . 1 11 11 GLN HB3 H 1 2.102 0.004 . 2 . . . . . 10 GLN HB3 . 51729 1 107 . 1 . 1 11 11 GLN HG2 H 1 2.526 0.011 . 2 . . . . . 10 GLN HG2 . 51729 1 108 . 1 . 1 11 11 GLN HG3 H 1 2.526 0.011 . 2 . . . . . 10 GLN HG3 . 51729 1 109 . 1 . 1 11 11 GLN HE21 H 1 7.615 0.010 . 2 . . . . . 10 GLN HE21 . 51729 1 110 . 1 . 1 11 11 GLN HE22 H 1 6.929 0.007 . 2 . . . . . 10 GLN HE22 . 51729 1 111 . 1 . 1 11 11 GLN C C 13 175.8 0.000 . 1 . . . . . 10 GLN C . 51729 1 112 . 1 . 1 11 11 GLN CA C 13 55.96 0.026 . 1 . . . . . 10 GLN CA . 51729 1 113 . 1 . 1 11 11 GLN CB C 13 29.81 0.026 . 1 . . . . . 10 GLN CB . 51729 1 114 . 1 . 1 11 11 GLN CG C 13 34.62 0.065 . 1 . . . . . 10 GLN CG . 51729 1 115 . 1 . 1 11 11 GLN N N 15 120.0 0.049 . 1 . . . . . 10 GLN N . 51729 1 116 . 1 . 1 11 11 GLN NE2 N 15 112.3 0.009 . 1 . . . . . 10 GLN NE2 . 51729 1 117 . 1 . 1 12 12 THR H H 1 8.347 0.005 . 1 . . . . . 11 THR H . 51729 1 118 . 1 . 1 12 12 THR HA H 1 4.308 0.006 . 1 . . . . . 11 THR HA . 51729 1 119 . 1 . 1 12 12 THR HB H 1 4.015 0.010 . 1 . . . . . 11 THR HB . 51729 1 120 . 1 . 1 12 12 THR HG21 H 1 1.321 0.002 . 1 . . . . . 11 THR MG . 51729 1 121 . 1 . 1 12 12 THR HG22 H 1 1.321 0.002 . 1 . . . . . 11 THR MG . 51729 1 122 . 1 . 1 12 12 THR HG23 H 1 1.321 0.002 . 1 . . . . . 11 THR MG . 51729 1 123 . 1 . 1 12 12 THR CA C 13 61.54 0.000 . 1 . . . . . 11 THR CA . 51729 1 124 . 1 . 1 12 12 THR CB C 13 69.99 0.077 . 1 . . . . . 11 THR CB . 51729 1 125 . 1 . 1 12 12 THR CG2 C 13 21.28 0.112 . 1 . . . . . 11 THR CG2 . 51729 1 126 . 1 . 1 12 12 THR N N 15 118.1 0.060 . 1 . . . . . 11 THR N . 51729 1 127 . 1 . 1 13 13 PRO HA H 1 3.877 0.007 . 1 . . . . . 12 PRO HA . 51729 1 128 . 1 . 1 13 13 PRO HB2 H 1 1.997 0.012 . 2 . . . . . 12 PRO HB2 . 51729 1 129 . 1 . 1 13 13 PRO HB3 H 1 1.954 0.000 . 2 . . . . . 12 PRO HB3 . 51729 1 130 . 1 . 1 13 13 PRO HG2 H 1 2.112 0.006 . 2 . . . . . 12 PRO HG2 . 51729 1 131 . 1 . 1 13 13 PRO HG3 H 1 1.837 0.004 . 2 . . . . . 12 PRO HG3 . 51729 1 132 . 1 . 1 13 13 PRO HD2 H 1 4.030 0.005 . 2 . . . . . 12 PRO HD2 . 51729 1 133 . 1 . 1 13 13 PRO HD3 H 1 3.665 0.000 . 2 . . . . . 12 PRO HD3 . 51729 1 134 . 1 . 1 13 13 PRO C C 13 176.2 0.000 . 1 . . . . . 12 PRO C . 51729 1 135 . 1 . 1 13 13 PRO CA C 13 64.21 0.016 . 1 . . . . . 12 PRO CA . 51729 1 136 . 1 . 1 13 13 PRO CB C 13 32.22 0.093 . 1 . . . . . 12 PRO CB . 51729 1 137 . 1 . 1 13 13 PRO CG C 13 28.02 0.067 . 1 . . . . . 12 PRO CG . 51729 1 138 . 1 . 1 13 13 PRO CD C 13 51.54 0.000 . 1 . . . . . 12 PRO CD . 51729 1 139 . 1 . 1 14 14 THR H H 1 8.020 0.006 . 1 . . . . . 13 THR H . 51729 1 140 . 1 . 1 14 14 THR HA H 1 4.782 0.009 . 1 . . . . . 13 THR HA . 51729 1 141 . 1 . 1 14 14 THR HB H 1 4.561 0.005 . 1 . . . . . 13 THR HB . 51729 1 142 . 1 . 1 14 14 THR HG21 H 1 1.247 0.013 . 1 . . . . . 13 THR MG . 51729 1 143 . 1 . 1 14 14 THR HG22 H 1 1.247 0.013 . 1 . . . . . 13 THR MG . 51729 1 144 . 1 . 1 14 14 THR HG23 H 1 1.247 0.013 . 1 . . . . . 13 THR MG . 51729 1 145 . 1 . 1 14 14 THR C C 13 175.2 0.000 . 1 . . . . . 13 THR C . 51729 1 146 . 1 . 1 14 14 THR CA C 13 60.42 0.075 . 1 . . . . . 13 THR CA . 51729 1 147 . 1 . 1 14 14 THR CB C 13 72.94 0.082 . 1 . . . . . 13 THR CB . 51729 1 148 . 1 . 1 14 14 THR CG2 C 13 21.51 0.037 . 1 . . . . . 13 THR CG2 . 51729 1 149 . 1 . 1 14 14 THR N N 15 114.6 0.006 . 1 . . . . . 13 THR N . 51729 1 150 . 1 . 1 15 15 THR H H 1 8.575 0.008 . 1 . . . . . 14 THR H . 51729 1 151 . 1 . 1 15 15 THR HA H 1 5.088 0.010 . 1 . . . . . 14 THR HA . 51729 1 152 . 1 . 1 15 15 THR HB H 1 3.785 0.006 . 1 . . . . . 14 THR HB . 51729 1 153 . 1 . 1 15 15 THR HG21 H 1 0.468 0.005 . 1 . . . . . 14 THR MG . 51729 1 154 . 1 . 1 15 15 THR HG22 H 1 0.468 0.005 . 1 . . . . . 14 THR MG . 51729 1 155 . 1 . 1 15 15 THR HG23 H 1 0.468 0.005 . 1 . . . . . 14 THR MG . 51729 1 156 . 1 . 1 15 15 THR C C 13 173.2 0.000 . 1 . . . . . 14 THR C . 51729 1 157 . 1 . 1 15 15 THR CA C 13 59.81 0.033 . 1 . . . . . 14 THR CA . 51729 1 158 . 1 . 1 15 15 THR CB C 13 72.22 0.106 . 1 . . . . . 14 THR CB . 51729 1 159 . 1 . 1 15 15 THR CG2 C 13 21.17 0.056 . 1 . . . . . 14 THR CG2 . 51729 1 160 . 1 . 1 15 15 THR N N 15 112.1 0.093 . 1 . . . . . 14 THR N . 51729 1 161 . 1 . 1 16 16 THR H H 1 8.724 0.006 . 1 . . . . . 15 THR H . 51729 1 162 . 1 . 1 16 16 THR HA H 1 4.625 0.014 . 1 . . . . . 15 THR HA . 51729 1 163 . 1 . 1 16 16 THR HB H 1 3.868 0.006 . 1 . . . . . 15 THR HB . 51729 1 164 . 1 . 1 16 16 THR HG21 H 1 1.036 0.002 . 1 . . . . . 15 THR MG . 51729 1 165 . 1 . 1 16 16 THR HG22 H 1 1.036 0.002 . 1 . . . . . 15 THR MG . 51729 1 166 . 1 . 1 16 16 THR HG23 H 1 1.036 0.002 . 1 . . . . . 15 THR MG . 51729 1 167 . 1 . 1 16 16 THR C C 13 171.7 0.000 . 1 . . . . . 15 THR C . 51729 1 168 . 1 . 1 16 16 THR CA C 13 59.73 0.027 . 1 . . . . . 15 THR CA . 51729 1 169 . 1 . 1 16 16 THR CB C 13 71.22 0.075 . 1 . . . . . 15 THR CB . 51729 1 170 . 1 . 1 16 16 THR CG2 C 13 19.16 0.057 . 1 . . . . . 15 THR CG2 . 51729 1 171 . 1 . 1 16 16 THR N N 15 114.1 0.047 . 1 . . . . . 15 THR N . 51729 1 172 . 1 . 1 17 17 GLY H H 1 8.251 0.006 . 1 . . . . . 16 GLY H . 51729 1 173 . 1 . 1 17 17 GLY HA2 H 1 4.553 0.004 . 2 . . . . . 16 GLY HA2 . 51729 1 174 . 1 . 1 17 17 GLY HA3 H 1 3.620 0.004 . 2 . . . . . 16 GLY HA3 . 51729 1 175 . 1 . 1 17 17 GLY C C 13 174.6 0.000 . 1 . . . . . 16 GLY C . 51729 1 176 . 1 . 1 17 17 GLY CA C 13 45.29 0.050 . 1 . . . . . 16 GLY CA . 51729 1 177 . 1 . 1 17 17 GLY N N 15 113.3 0.058 . 1 . . . . . 16 GLY N . 51729 1 178 . 1 . 1 18 18 CYS H H 1 8.733 0.070 . 1 . . . . . 17 CYS H . 51729 1 179 . 1 . 1 18 18 CYS HA H 1 4.984 0.004 . 1 . . . . . 17 CYS HA . 51729 1 180 . 1 . 1 18 18 CYS HB2 H 1 2.814 0.002 . 2 . . . . . 17 CYS HB2 . 51729 1 181 . 1 . 1 18 18 CYS HB3 H 1 3.634 0.008 . 2 . . . . . 17 CYS HB3 . 51729 1 182 . 1 . 1 18 18 CYS C C 13 176.0 0.000 . 1 . . . . . 17 CYS C . 51729 1 183 . 1 . 1 18 18 CYS CA C 13 52.97 0.192 . 1 . . . . . 17 CYS CA . 51729 1 184 . 1 . 1 18 18 CYS CB C 13 38.05 0.106 . 1 . . . . . 17 CYS CB . 51729 1 185 . 1 . 1 18 18 CYS N N 15 124.0 0.044 . 1 . . . . . 17 CYS N . 51729 1 186 . 1 . 1 19 19 SER H H 1 9.202 0.007 . 1 . . . . . 18 SER H . 51729 1 187 . 1 . 1 19 19 SER HA H 1 4.785 0.000 . 1 . . . . . 18 SER HA . 51729 1 188 . 1 . 1 19 19 SER HB2 H 1 3.999 0.010 . 2 . . . . . 18 SER HB2 . 51729 1 189 . 1 . 1 19 19 SER HB3 H 1 3.999 0.010 . 2 . . . . . 18 SER HB3 . 51729 1 190 . 1 . 1 19 19 SER C C 13 175.3 0.000 . 1 . . . . . 18 SER C . 51729 1 191 . 1 . 1 19 19 SER CA C 13 58.91 0.002 . 1 . . . . . 18 SER CA . 51729 1 192 . 1 . 1 19 19 SER CB C 13 64.38 0.020 . 1 . . . . . 18 SER CB . 51729 1 193 . 1 . 1 19 19 SER N N 15 119.1 0.035 . 1 . . . . . 18 SER N . 51729 1 194 . 1 . 1 20 20 GLY H H 1 9.054 0.007 . 1 . . . . . 19 GLY H . 51729 1 195 . 1 . 1 20 20 GLY HA2 H 1 4.124 0.007 . 2 . . . . . 19 GLY HA2 . 51729 1 196 . 1 . 1 20 20 GLY HA3 H 1 3.843 0.009 . 2 . . . . . 19 GLY HA3 . 51729 1 197 . 1 . 1 20 20 GLY C C 13 175.4 0.000 . 1 . . . . . 19 GLY C . 51729 1 198 . 1 . 1 20 20 GLY CA C 13 46.58 0.054 . 1 . . . . . 19 GLY CA . 51729 1 199 . 1 . 1 20 20 GLY N N 15 111.6 0.045 . 1 . . . . . 19 GLY N . 51729 1 200 . 1 . 1 21 21 GLY H H 1 8.631 0.006 . 1 . . . . . 20 GLY H . 51729 1 201 . 1 . 1 21 21 GLY HA2 H 1 4.032 0.007 . 2 . . . . . 20 GLY HA2 . 51729 1 202 . 1 . 1 21 21 GLY HA3 H 1 3.860 0.008 . 2 . . . . . 20 GLY HA3 . 51729 1 203 . 1 . 1 21 21 GLY C C 13 174.6 0.000 . 1 . . . . . 20 GLY C . 51729 1 204 . 1 . 1 21 21 GLY CA C 13 45.02 0.097 . 1 . . . . . 20 GLY CA . 51729 1 205 . 1 . 1 21 21 GLY N N 15 110.5 0.051 . 1 . . . . . 20 GLY N . 51729 1 206 . 1 . 1 22 22 GLU H H 1 8.266 0.006 . 1 . . . . . 21 GLU H . 51729 1 207 . 1 . 1 22 22 GLU HA H 1 4.196 0.009 . 1 . . . . . 21 GLU HA . 51729 1 208 . 1 . 1 22 22 GLU HB2 H 1 2.233 0.006 . 2 . . . . . 21 GLU HB2 . 51729 1 209 . 1 . 1 22 22 GLU HB3 H 1 2.047 0.000 . 2 . . . . . 21 GLU HB3 . 51729 1 210 . 1 . 1 22 22 GLU HG2 H 1 2.496 0.000 . 2 . . . . . 21 GLU HG2 . 51729 1 211 . 1 . 1 22 22 GLU HG3 H 1 2.496 0.000 . 2 . . . . . 21 GLU HG3 . 51729 1 212 . 1 . 1 22 22 GLU C C 13 176.4 0.000 . 1 . . . . . 21 GLU C . 51729 1 213 . 1 . 1 22 22 GLU CA C 13 57.92 0.040 . 1 . . . . . 21 GLU CA . 51729 1 214 . 1 . 1 22 22 GLU CB C 13 30.47 0.033 . 1 . . . . . 21 GLU CB . 51729 1 215 . 1 . 1 22 22 GLU CG C 13 37.04 0.000 . 1 . . . . . 21 GLU CG . 51729 1 216 . 1 . 1 22 22 GLU N N 15 121.2 0.051 . 1 . . . . . 21 GLU N . 51729 1 217 . 1 . 1 23 23 THR H H 1 8.252 0.007 . 1 . . . . . 22 THR H . 51729 1 218 . 1 . 1 23 23 THR HA H 1 4.445 0.007 . 1 . . . . . 22 THR HA . 51729 1 219 . 1 . 1 23 23 THR HB H 1 3.603 0.000 . 1 . . . . . 22 THR HB . 51729 1 220 . 1 . 1 23 23 THR HG21 H 1 1.234 0.003 . 1 . . . . . 22 THR MG . 51729 1 221 . 1 . 1 23 23 THR HG22 H 1 1.234 0.003 . 1 . . . . . 22 THR MG . 51729 1 222 . 1 . 1 23 23 THR HG23 H 1 1.234 0.003 . 1 . . . . . 22 THR MG . 51729 1 223 . 1 . 1 23 23 THR C C 13 174.2 0.000 . 1 . . . . . 22 THR C . 51729 1 224 . 1 . 1 23 23 THR CA C 13 61.31 0.049 . 1 . . . . . 22 THR CA . 51729 1 225 . 1 . 1 23 23 THR CB C 13 70.52 0.079 . 1 . . . . . 22 THR CB . 51729 1 226 . 1 . 1 23 23 THR CG2 C 13 21.69 0.000 . 1 . . . . . 22 THR CG2 . 51729 1 227 . 1 . 1 23 23 THR N N 15 113.2 0.062 . 1 . . . . . 22 THR N . 51729 1 228 . 1 . 1 24 24 ASN H H 1 8.670 0.006 . 1 . . . . . 23 ASN H . 51729 1 229 . 1 . 1 24 24 ASN HA H 1 5.675 0.001 . 1 . . . . . 23 ASN HA . 51729 1 230 . 1 . 1 24 24 ASN HB2 H 1 2.690 0.001 . 2 . . . . . 23 ASN HB2 . 51729 1 231 . 1 . 1 24 24 ASN HB3 H 1 2.324 0.010 . 2 . . . . . 23 ASN HB3 . 51729 1 232 . 1 . 1 24 24 ASN HD21 H 1 7.125 0.005 . 2 . . . . . 23 ASN HD21 . 51729 1 233 . 1 . 1 24 24 ASN HD22 H 1 6.783 0.008 . 2 . . . . . 23 ASN HD22 . 51729 1 234 . 1 . 1 24 24 ASN C C 13 174.3 0.000 . 1 . . . . . 23 ASN C . 51729 1 235 . 1 . 1 24 24 ASN CA C 13 52.57 0.083 . 1 . . . . . 23 ASN CA . 51729 1 236 . 1 . 1 24 24 ASN CB C 13 44.83 0.018 . 1 . . . . . 23 ASN CB . 51729 1 237 . 1 . 1 24 24 ASN N N 15 120.6 0.053 . 1 . . . . . 23 ASN N . 51729 1 238 . 1 . 1 24 24 ASN ND2 N 15 111.6 0.048 . 1 . . . . . 23 ASN ND2 . 51729 1 239 . 1 . 1 25 25 CYS H H 1 9.087 0.006 . 1 . . . . . 24 CYS H . 51729 1 240 . 1 . 1 25 25 CYS HA H 1 5.693 0.012 . 1 . . . . . 24 CYS HA . 51729 1 241 . 1 . 1 25 25 CYS HB2 H 1 3.337 0.000 . 2 . . . . . 24 CYS HB2 . 51729 1 242 . 1 . 1 25 25 CYS HB3 H 1 2.768 0.004 . 2 . . . . . 24 CYS HB3 . 51729 1 243 . 1 . 1 25 25 CYS C C 13 175.2 0.000 . 1 . . . . . 24 CYS C . 51729 1 244 . 1 . 1 25 25 CYS CA C 13 52.76 0.119 . 1 . . . . . 24 CYS CA . 51729 1 245 . 1 . 1 25 25 CYS CB C 13 40.00 0.045 . 1 . . . . . 24 CYS CB . 51729 1 246 . 1 . 1 25 25 CYS N N 15 115.6 0.029 . 1 . . . . . 24 CYS N . 51729 1 247 . 1 . 1 26 26 TYR H H 1 8.882 0.006 . 1 . . . . . 25 TYR H . 51729 1 248 . 1 . 1 26 26 TYR HA H 1 6.236 0.010 . 1 . . . . . 25 TYR HA . 51729 1 249 . 1 . 1 26 26 TYR HB2 H 1 3.906 0.006 . 2 . . . . . 25 TYR HB2 . 51729 1 250 . 1 . 1 26 26 TYR HB3 H 1 2.840 0.011 . 2 . . . . . 25 TYR HB3 . 51729 1 251 . 1 . 1 26 26 TYR C C 13 175.8 0.000 . 1 . . . . . 25 TYR C . 51729 1 252 . 1 . 1 26 26 TYR CA C 13 56.46 0.033 . 1 . . . . . 25 TYR CA . 51729 1 253 . 1 . 1 26 26 TYR CB C 13 42.26 0.039 . 1 . . . . . 25 TYR CB . 51729 1 254 . 1 . 1 26 26 TYR N N 15 113.5 0.043 . 1 . . . . . 25 TYR N . 51729 1 255 . 1 . 1 27 27 LYS H H 1 8.856 0.006 . 1 . . . . . 26 LYS H . 51729 1 256 . 1 . 1 27 27 LYS HA H 1 5.135 0.019 . 1 . . . . . 26 LYS HA . 51729 1 257 . 1 . 1 27 27 LYS HB2 H 1 1.972 0.072 . 2 . . . . . 26 LYS HB2 . 51729 1 258 . 1 . 1 27 27 LYS HB3 H 1 1.972 0.072 . 2 . . . . . 26 LYS HB3 . 51729 1 259 . 1 . 1 27 27 LYS HG2 H 1 1.298 0.000 . 2 . . . . . 26 LYS HG2 . 51729 1 260 . 1 . 1 27 27 LYS HG3 H 1 1.229 0.000 . 2 . . . . . 26 LYS HG3 . 51729 1 261 . 1 . 1 27 27 LYS HD2 H 1 1.675 0.000 . 2 . . . . . 26 LYS HD2 . 51729 1 262 . 1 . 1 27 27 LYS HD3 H 1 1.675 0.000 . 2 . . . . . 26 LYS HD3 . 51729 1 263 . 1 . 1 27 27 LYS C C 13 174.4 0.000 . 1 . . . . . 26 LYS C . 51729 1 264 . 1 . 1 27 27 LYS CA C 13 56.33 0.088 . 1 . . . . . 26 LYS CA . 51729 1 265 . 1 . 1 27 27 LYS CB C 13 36.45 0.126 . 1 . . . . . 26 LYS CB . 51729 1 266 . 1 . 1 27 27 LYS CD C 13 25.63 0.000 . 1 . . . . . 26 LYS CD . 51729 1 267 . 1 . 1 27 27 LYS N N 15 123.9 0.066 . 1 . . . . . 26 LYS N . 51729 1 268 . 1 . 1 28 28 LYS H H 1 9.990 0.006 . 1 . . . . . 27 LYS H . 51729 1 269 . 1 . 1 28 28 LYS HA H 1 5.709 0.010 . 1 . . . . . 27 LYS HA . 51729 1 270 . 1 . 1 28 28 LYS HB2 H 1 2.078 0.000 . 2 . . . . . 27 LYS HB2 . 51729 1 271 . 1 . 1 28 28 LYS HB3 H 1 1.898 0.000 . 2 . . . . . 27 LYS HB3 . 51729 1 272 . 1 . 1 28 28 LYS HE2 H 1 2.373 0.000 . 2 . . . . . 27 LYS HE2 . 51729 1 273 . 1 . 1 28 28 LYS HE3 H 1 2.444 0.000 . 2 . . . . . 27 LYS HE3 . 51729 1 274 . 1 . 1 28 28 LYS C C 13 174.5 0.000 . 1 . . . . . 27 LYS C . 51729 1 275 . 1 . 1 28 28 LYS CA C 13 54.58 0.085 . 1 . . . . . 27 LYS CA . 51729 1 276 . 1 . 1 28 28 LYS CB C 13 37.82 0.113 . 1 . . . . . 27 LYS CB . 51729 1 277 . 1 . 1 28 28 LYS N N 15 130.7 0.066 . 1 . . . . . 27 LYS N . 51729 1 278 . 1 . 1 29 29 ARG H H 1 9.448 0.057 . 1 . . . . . 28 ARG H . 51729 1 279 . 1 . 1 29 29 ARG HA H 1 5.296 0.008 . 1 . . . . . 28 ARG HA . 51729 1 280 . 1 . 1 29 29 ARG HB2 H 1 1.918 0.012 . 2 . . . . . 28 ARG HB2 . 51729 1 281 . 1 . 1 29 29 ARG HB3 H 1 1.713 0.016 . 2 . . . . . 28 ARG HB3 . 51729 1 282 . 1 . 1 29 29 ARG HD2 H 1 2.944 0.001 . 2 . . . . . 28 ARG HD2 . 51729 1 283 . 1 . 1 29 29 ARG HD3 H 1 3.026 0.002 . 2 . . . . . 28 ARG HD3 . 51729 1 284 . 1 . 1 29 29 ARG C C 13 174.7 0.000 . 1 . . . . . 28 ARG C . 51729 1 285 . 1 . 1 29 29 ARG CA C 13 55.17 0.114 . 1 . . . . . 28 ARG CA . 51729 1 286 . 1 . 1 29 29 ARG CB C 13 34.89 0.070 . 1 . . . . . 28 ARG CB . 51729 1 287 . 1 . 1 29 29 ARG CG C 13 27.64 0.000 . 1 . . . . . 28 ARG CG . 51729 1 288 . 1 . 1 29 29 ARG N N 15 125.3 0.077 . 1 . . . . . 28 ARG N . 51729 1 289 . 1 . 1 30 30 TRP H H 1 8.873 0.007 . 1 . . . . . 29 TRP H . 51729 1 290 . 1 . 1 30 30 TRP HA H 1 5.226 0.008 . 1 . . . . . 29 TRP HA . 51729 1 291 . 1 . 1 30 30 TRP HB2 H 1 3.583 0.003 . 2 . . . . . 29 TRP HB2 . 51729 1 292 . 1 . 1 30 30 TRP HB3 H 1 3.425 0.010 . 2 . . . . . 29 TRP HB3 . 51729 1 293 . 1 . 1 30 30 TRP HD1 H 1 6.976 0.017 . 1 . . . . . 29 TRP HD1 . 51729 1 294 . 1 . 1 30 30 TRP C C 13 172.1 0.000 . 1 . . . . . 29 TRP C . 51729 1 295 . 1 . 1 30 30 TRP CA C 13 56.70 0.016 . 1 . . . . . 29 TRP CA . 51729 1 296 . 1 . 1 30 30 TRP CB C 13 32.56 0.105 . 1 . . . . . 29 TRP CB . 51729 1 297 . 1 . 1 30 30 TRP N N 15 124.6 0.103 . 1 . . . . . 29 TRP N . 51729 1 298 . 1 . 1 31 31 ARG H H 1 8.732 0.005 . 1 . . . . . 30 ARG H . 51729 1 299 . 1 . 1 31 31 ARG HA H 1 4.550 0.010 . 1 . . . . . 30 ARG HA . 51729 1 300 . 1 . 1 31 31 ARG HB2 H 1 1.574 0.013 . 2 . . . . . 30 ARG HB2 . 51729 1 301 . 1 . 1 31 31 ARG HB3 H 1 1.308 0.017 . 2 . . . . . 30 ARG HB3 . 51729 1 302 . 1 . 1 31 31 ARG HG2 H 1 1.060 0.010 . 2 . . . . . 30 ARG HG2 . 51729 1 303 . 1 . 1 31 31 ARG HG3 H 1 1.060 0.010 . 2 . . . . . 30 ARG HG3 . 51729 1 304 . 1 . 1 31 31 ARG HD2 H 1 2.948 0.007 . 2 . . . . . 30 ARG HD2 . 51729 1 305 . 1 . 1 31 31 ARG HD3 H 1 3.014 0.013 . 2 . . . . . 30 ARG HD3 . 51729 1 306 . 1 . 1 31 31 ARG C C 13 175.8 0.000 . 1 . . . . . 30 ARG C . 51729 1 307 . 1 . 1 31 31 ARG CA C 13 55.02 0.017 . 1 . . . . . 30 ARG CA . 51729 1 308 . 1 . 1 31 31 ARG CB C 13 32.33 0.055 . 1 . . . . . 30 ARG CB . 51729 1 309 . 1 . 1 31 31 ARG CG C 13 27.16 0.000 . 1 . . . . . 30 ARG CG . 51729 1 310 . 1 . 1 31 31 ARG CD C 13 43.30 0.000 . 1 . . . . . 30 ARG CD . 51729 1 311 . 1 . 1 31 31 ARG N N 15 120.4 0.050 . 1 . . . . . 30 ARG N . 51729 1 312 . 1 . 1 32 32 ASP H H 1 8.330 0.006 . 1 . . . . . 31 ASP H . 51729 1 313 . 1 . 1 32 32 ASP HA H 1 4.878 0.000 . 1 . . . . . 31 ASP HA . 51729 1 314 . 1 . 1 32 32 ASP HB2 H 1 3.160 0.000 . 2 . . . . . 31 ASP HB2 . 51729 1 315 . 1 . 1 32 32 ASP HB3 H 1 2.736 0.000 . 2 . . . . . 31 ASP HB3 . 51729 1 316 . 1 . 1 32 32 ASP CA C 13 52.41 0.000 . 1 . . . . . 31 ASP CA . 51729 1 317 . 1 . 1 32 32 ASP CB C 13 42.20 0.000 . 1 . . . . . 31 ASP CB . 51729 1 318 . 1 . 1 32 32 ASP N N 15 126.0 0.045 . 1 . . . . . 31 ASP N . 51729 1 319 . 1 . 1 33 33 HIS HB2 H 1 3.239 0.000 . 2 . . . . . 32 HIS HB2 . 51729 1 320 . 1 . 1 33 33 HIS HB3 H 1 3.170 0.006 . 2 . . . . . 32 HIS HB3 . 51729 1 321 . 1 . 1 33 33 HIS HD2 H 1 7.109 0.000 . 1 . . . . . 32 HIS HD2 . 51729 1 322 . 1 . 1 33 33 HIS C C 13 176.3 0.000 . 1 . . . . . 32 HIS C . 51729 1 323 . 1 . 1 33 33 HIS CA C 13 58.72 0.071 . 1 . . . . . 32 HIS CA . 51729 1 324 . 1 . 1 33 33 HIS CB C 13 29.56 0.094 . 1 . . . . . 32 HIS CB . 51729 1 325 . 1 . 1 34 34 ARG H H 1 8.310 0.011 . 1 . . . . . 33 ARG H . 51729 1 326 . 1 . 1 34 34 ARG HA H 1 4.277 0.012 . 1 . . . . . 33 ARG HA . 51729 1 327 . 1 . 1 34 34 ARG HB2 H 1 1.806 0.060 . 2 . . . . . 33 ARG HB2 . 51729 1 328 . 1 . 1 34 34 ARG HB3 H 1 1.683 0.090 . 2 . . . . . 33 ARG HB3 . 51729 1 329 . 1 . 1 34 34 ARG HG2 H 1 1.353 0.010 . 2 . . . . . 33 ARG HG2 . 51729 1 330 . 1 . 1 34 34 ARG HG3 H 1 1.078 0.008 . 2 . . . . . 33 ARG HG3 . 51729 1 331 . 1 . 1 34 34 ARG HD2 H 1 3.078 0.000 . 2 . . . . . 33 ARG HD2 . 51729 1 332 . 1 . 1 34 34 ARG HD3 H 1 3.129 0.000 . 2 . . . . . 33 ARG HD3 . 51729 1 333 . 1 . 1 34 34 ARG C C 13 176.2 0.000 . 1 . . . . . 33 ARG C . 51729 1 334 . 1 . 1 34 34 ARG CA C 13 56.03 0.014 . 1 . . . . . 33 ARG CA . 51729 1 335 . 1 . 1 34 34 ARG CB C 13 30.50 0.510 . 1 . . . . . 33 ARG CB . 51729 1 336 . 1 . 1 34 34 ARG CG C 13 26.77 0.000 . 1 . . . . . 33 ARG CG . 51729 1 337 . 1 . 1 34 34 ARG CD C 13 43.23 0.030 . 1 . . . . . 33 ARG CD . 51729 1 338 . 1 . 1 34 34 ARG N N 15 119.2 0.069 . 1 . . . . . 33 ARG N . 51729 1 339 . 1 . 1 35 35 GLY H H 1 7.775 0.031 . 1 . . . . . 34 GLY H . 51729 1 340 . 1 . 1 35 35 GLY C C 13 172.4 0.018 . 1 . . . . . 34 GLY C . 51729 1 341 . 1 . 1 35 35 GLY CA C 13 44.50 0.012 . 1 . . . . . 34 GLY CA . 51729 1 342 . 1 . 1 35 35 GLY N N 15 108.6 0.155 . 1 . . . . . 34 GLY N . 51729 1 343 . 1 . 1 36 36 TYR H H 1 8.534 0.007 . 1 . . . . . 35 TYR H . 51729 1 344 . 1 . 1 36 36 TYR HA H 1 4.726 0.013 . 1 . . . . . 35 TYR HA . 51729 1 345 . 1 . 1 36 36 TYR HB2 H 1 2.736 0.008 . 2 . . . . . 35 TYR HB2 . 51729 1 346 . 1 . 1 36 36 TYR HB3 H 1 2.736 0.008 . 2 . . . . . 35 TYR HB3 . 51729 1 347 . 1 . 1 36 36 TYR HD1 H 1 6.950 0.012 . 3 . . . . . 35 TYR HD1 . 51729 1 348 . 1 . 1 36 36 TYR HD2 H 1 6.950 0.012 . 3 . . . . . 35 TYR HD2 . 51729 1 349 . 1 . 1 36 36 TYR HE1 H 1 6.760 0.000 . 3 . . . . . 35 TYR HE1 . 51729 1 350 . 1 . 1 36 36 TYR HE2 H 1 6.760 0.000 . 3 . . . . . 35 TYR HE2 . 51729 1 351 . 1 . 1 36 36 TYR C C 13 176.4 0.000 . 1 . . . . . 35 TYR C . 51729 1 352 . 1 . 1 36 36 TYR CA C 13 59.10 0.099 . 1 . . . . . 35 TYR CA . 51729 1 353 . 1 . 1 36 36 TYR CB C 13 39.61 0.183 . 1 . . . . . 35 TYR CB . 51729 1 354 . 1 . 1 36 36 TYR N N 15 119.5 0.039 . 1 . . . . . 35 TYR N . 51729 1 355 . 1 . 1 37 37 ARG H H 1 8.890 0.008 . 1 . . . . . 36 ARG H . 51729 1 356 . 1 . 1 37 37 ARG HA H 1 4.314 0.009 . 1 . . . . . 36 ARG HA . 51729 1 357 . 1 . 1 37 37 ARG HB2 H 1 0.971 0.002 . 2 . . . . . 36 ARG HB2 . 51729 1 358 . 1 . 1 37 37 ARG HB3 H 1 0.085 0.010 . 2 . . . . . 36 ARG HB3 . 51729 1 359 . 1 . 1 37 37 ARG HG2 H 1 0.148 0.001 . 2 . . . . . 36 ARG HG2 . 51729 1 360 . 1 . 1 37 37 ARG HG3 H 1 0.148 0.001 . 2 . . . . . 36 ARG HG3 . 51729 1 361 . 1 . 1 37 37 ARG HD2 H 1 2.886 0.000 . 2 . . . . . 36 ARG HD2 . 51729 1 362 . 1 . 1 37 37 ARG HD3 H 1 2.788 0.000 . 2 . . . . . 36 ARG HD3 . 51729 1 363 . 1 . 1 37 37 ARG C C 13 174.3 0.000 . 1 . . . . . 36 ARG C . 51729 1 364 . 1 . 1 37 37 ARG CA C 13 54.04 0.042 . 1 . . . . . 36 ARG CA . 51729 1 365 . 1 . 1 37 37 ARG CB C 13 31.62 0.131 . 1 . . . . . 36 ARG CB . 51729 1 366 . 1 . 1 37 37 ARG CG C 13 25.44 0.000 . 1 . . . . . 36 ARG CG . 51729 1 367 . 1 . 1 37 37 ARG CD C 13 42.60 0.000 . 1 . . . . . 36 ARG CD . 51729 1 368 . 1 . 1 37 37 ARG N N 15 124.3 0.057 . 1 . . . . . 36 ARG N . 51729 1 369 . 1 . 1 38 38 THR H H 1 7.760 0.006 . 1 . . . . . 37 THR H . 51729 1 370 . 1 . 1 38 38 THR HA H 1 5.632 0.009 . 1 . . . . . 37 THR HA . 51729 1 371 . 1 . 1 38 38 THR HB H 1 3.793 0.008 . 1 . . . . . 37 THR HB . 51729 1 372 . 1 . 1 38 38 THR HG21 H 1 1.153 0.008 . 1 . . . . . 37 THR MG . 51729 1 373 . 1 . 1 38 38 THR HG22 H 1 1.153 0.008 . 1 . . . . . 37 THR MG . 51729 1 374 . 1 . 1 38 38 THR HG23 H 1 1.153 0.008 . 1 . . . . . 37 THR MG . 51729 1 375 . 1 . 1 38 38 THR C C 13 174.1 0.000 . 1 . . . . . 37 THR C . 51729 1 376 . 1 . 1 38 38 THR CA C 13 60.84 0.132 . 1 . . . . . 37 THR CA . 51729 1 377 . 1 . 1 38 38 THR CB C 13 72.02 0.122 . 1 . . . . . 37 THR CB . 51729 1 378 . 1 . 1 38 38 THR CG2 C 13 22.12 0.000 . 1 . . . . . 37 THR CG2 . 51729 1 379 . 1 . 1 38 38 THR N N 15 113.2 0.054 . 1 . . . . . 37 THR N . 51729 1 380 . 1 . 1 39 39 GLU H H 1 9.657 0.006 . 1 . . . . . 38 GLU H . 51729 1 381 . 1 . 1 39 39 GLU HA H 1 4.977 0.014 . 1 . . . . . 38 GLU HA . 51729 1 382 . 1 . 1 39 39 GLU HB2 H 1 2.344 0.017 . 2 . . . . . 38 GLU HB2 . 51729 1 383 . 1 . 1 39 39 GLU HB3 H 1 2.344 0.017 . 2 . . . . . 38 GLU HB3 . 51729 1 384 . 1 . 1 39 39 GLU HG2 H 1 2.632 0.006 . 2 . . . . . 38 GLU HG2 . 51729 1 385 . 1 . 1 39 39 GLU HG3 H 1 2.604 0.010 . 2 . . . . . 38 GLU HG3 . 51729 1 386 . 1 . 1 39 39 GLU C C 13 173.7 0.000 . 1 . . . . . 38 GLU C . 51729 1 387 . 1 . 1 39 39 GLU CA C 13 54.78 0.044 . 1 . . . . . 38 GLU CA . 51729 1 388 . 1 . 1 39 39 GLU CB C 13 35.23 0.083 . 1 . . . . . 38 GLU CB . 51729 1 389 . 1 . 1 39 39 GLU CG C 13 37.76 0.196 . 1 . . . . . 38 GLU CG . 51729 1 390 . 1 . 1 39 39 GLU N N 15 128.0 0.055 . 1 . . . . . 38 GLU N . 51729 1 391 . 1 . 1 40 40 ARG H H 1 8.821 0.007 . 1 . . . . . 39 ARG H . 51729 1 392 . 1 . 1 40 40 ARG HA H 1 4.871 0.011 . 1 . . . . . 39 ARG HA . 51729 1 393 . 1 . 1 40 40 ARG HB2 H 1 1.540 0.009 . 2 . . . . . 39 ARG HB2 . 51729 1 394 . 1 . 1 40 40 ARG HB3 H 1 1.540 0.009 . 2 . . . . . 39 ARG HB3 . 51729 1 395 . 1 . 1 40 40 ARG HG2 H 1 1.135 0.007 . 2 . . . . . 39 ARG HG2 . 51729 1 396 . 1 . 1 40 40 ARG HG3 H 1 1.135 0.007 . 2 . . . . . 39 ARG HG3 . 51729 1 397 . 1 . 1 40 40 ARG HD2 H 1 3.114 0.015 . 2 . . . . . 39 ARG HD2 . 51729 1 398 . 1 . 1 40 40 ARG HD3 H 1 3.114 0.015 . 2 . . . . . 39 ARG HD3 . 51729 1 399 . 1 . 1 40 40 ARG C C 13 174.8 0.000 . 1 . . . . . 39 ARG C . 51729 1 400 . 1 . 1 40 40 ARG CA C 13 53.93 0.032 . 1 . . . . . 39 ARG CA . 51729 1 401 . 1 . 1 40 40 ARG CB C 13 35.06 0.052 . 1 . . . . . 39 ARG CB . 51729 1 402 . 1 . 1 40 40 ARG CG C 13 28.76 0.000 . 1 . . . . . 39 ARG CG . 51729 1 403 . 1 . 1 40 40 ARG CD C 13 44.01 0.000 . 1 . . . . . 39 ARG CD . 51729 1 404 . 1 . 1 40 40 ARG N N 15 124.9 0.045 . 1 . . . . . 39 ARG N . 51729 1 405 . 1 . 1 41 41 GLY H H 1 6.226 0.009 . 1 . . . . . 40 GLY H . 51729 1 406 . 1 . 1 41 41 GLY HA2 H 1 4.321 0.005 . 2 . . . . . 40 GLY HA2 . 51729 1 407 . 1 . 1 41 41 GLY HA3 H 1 3.760 0.004 . 2 . . . . . 40 GLY HA3 . 51729 1 408 . 1 . 1 41 41 GLY C C 13 171.8 0.000 . 1 . . . . . 40 GLY C . 51729 1 409 . 1 . 1 41 41 GLY CA C 13 45.95 0.013 . 1 . . . . . 40 GLY CA . 51729 1 410 . 1 . 1 41 41 GLY N N 15 104.5 0.056 . 1 . . . . . 40 GLY N . 51729 1 411 . 1 . 1 42 42 CYS H H 1 8.694 0.005 . 1 . . . . . 41 CYS H . 51729 1 412 . 1 . 1 42 42 CYS HA H 1 5.320 0.010 . 1 . . . . . 41 CYS HA . 51729 1 413 . 1 . 1 42 42 CYS HB2 H 1 3.255 0.007 . 2 . . . . . 41 CYS HB2 . 51729 1 414 . 1 . 1 42 42 CYS HB3 H 1 2.946 0.007 . 2 . . . . . 41 CYS HB3 . 51729 1 415 . 1 . 1 42 42 CYS C C 13 175.4 0.000 . 1 . . . . . 41 CYS C . 51729 1 416 . 1 . 1 42 42 CYS CA C 13 57.89 0.036 . 1 . . . . . 41 CYS CA . 51729 1 417 . 1 . 1 42 42 CYS CB C 13 45.93 0.088 . 1 . . . . . 41 CYS CB . 51729 1 418 . 1 . 1 42 42 CYS N N 15 119.2 0.043 . 1 . . . . . 41 CYS N . 51729 1 419 . 1 . 1 43 43 GLY H H 1 9.362 0.006 . 1 . . . . . 42 GLY H . 51729 1 420 . 1 . 1 43 43 GLY HA2 H 1 4.360 0.000 . 2 . . . . . 42 GLY HA2 . 51729 1 421 . 1 . 1 43 43 GLY HA3 H 1 3.789 0.000 . 2 . . . . . 42 GLY HA3 . 51729 1 422 . 1 . 1 43 43 GLY C C 13 171.1 0.000 . 1 . . . . . 42 GLY C . 51729 1 423 . 1 . 1 43 43 GLY CA C 13 43.81 0.041 . 1 . . . . . 42 GLY CA . 51729 1 424 . 1 . 1 43 43 GLY N N 15 111.6 0.040 . 1 . . . . . 42 GLY N . 51729 1 425 . 1 . 1 44 44 CYS H H 1 8.137 0.006 . 1 . . . . . 43 CYS H . 51729 1 426 . 1 . 1 44 44 CYS HA H 1 4.980 0.000 . 1 . . . . . 43 CYS HA . 51729 1 427 . 1 . 1 44 44 CYS HB2 H 1 2.839 0.000 . 2 . . . . . 43 CYS HB2 . 51729 1 428 . 1 . 1 44 44 CYS HB3 H 1 2.622 0.000 . 2 . . . . . 43 CYS HB3 . 51729 1 429 . 1 . 1 44 44 CYS CA C 13 53.41 0.000 . 1 . . . . . 43 CYS CA . 51729 1 430 . 1 . 1 44 44 CYS CB C 13 38.12 0.000 . 1 . . . . . 43 CYS CB . 51729 1 431 . 1 . 1 44 44 CYS N N 15 112.2 0.045 . 1 . . . . . 43 CYS N . 51729 1 432 . 1 . 1 45 45 PRO HA H 1 4.307 0.000 . 1 . . . . . 44 PRO HA . 51729 1 433 . 1 . 1 45 45 PRO HB2 H 1 1.980 0.007 . 2 . . . . . 44 PRO HB2 . 51729 1 434 . 1 . 1 45 45 PRO HB3 H 1 1.611 0.002 . 2 . . . . . 44 PRO HB3 . 51729 1 435 . 1 . 1 45 45 PRO HG2 H 1 0.994 0.008 . 2 . . . . . 44 PRO HG2 . 51729 1 436 . 1 . 1 45 45 PRO HG3 H 1 0.994 0.008 . 2 . . . . . 44 PRO HG3 . 51729 1 437 . 1 . 1 45 45 PRO C C 13 175.1 0.000 . 1 . . . . . 44 PRO C . 51729 1 438 . 1 . 1 45 45 PRO CA C 13 62.34 0.057 . 1 . . . . . 44 PRO CA . 51729 1 439 . 1 . 1 45 45 PRO CB C 13 32.06 0.006 . 1 . . . . . 44 PRO CB . 51729 1 440 . 1 . 1 45 45 PRO CD C 13 50.39 0.000 . 1 . . . . . 44 PRO CD . 51729 1 441 . 1 . 1 45 45 PRO N N 15 113.8 0.000 . 1 . . . . . 44 PRO N . 51729 1 442 . 1 . 1 46 46 SER H H 1 7.986 0.005 . 1 . . . . . 45 SER H . 51729 1 443 . 1 . 1 46 46 SER HA H 1 4.369 0.009 . 1 . . . . . 45 SER HA . 51729 1 444 . 1 . 1 46 46 SER HB2 H 1 3.778 0.008 . 2 . . . . . 45 SER HB2 . 51729 1 445 . 1 . 1 46 46 SER HB3 H 1 3.778 0.008 . 2 . . . . . 45 SER HB3 . 51729 1 446 . 1 . 1 46 46 SER C C 13 174.8 0.000 . 1 . . . . . 45 SER C . 51729 1 447 . 1 . 1 46 46 SER CA C 13 58.16 0.031 . 1 . . . . . 45 SER CA . 51729 1 448 . 1 . 1 46 46 SER CB C 13 63.48 0.196 . 1 . . . . . 45 SER CB . 51729 1 449 . 1 . 1 46 46 SER N N 15 113.7 0.036 . 1 . . . . . 45 SER N . 51729 1 450 . 1 . 1 47 47 VAL H H 1 8.286 0.006 . 1 . . . . . 46 VAL H . 51729 1 451 . 1 . 1 47 47 VAL HA H 1 4.379 0.011 . 1 . . . . . 46 VAL HA . 51729 1 452 . 1 . 1 47 47 VAL HB H 1 2.064 0.006 . 1 . . . . . 46 VAL HB . 51729 1 453 . 1 . 1 47 47 VAL HG11 H 1 0.781 0.009 . 2 . . . . . 46 VAL MG1 . 51729 1 454 . 1 . 1 47 47 VAL HG12 H 1 0.781 0.009 . 2 . . . . . 46 VAL MG1 . 51729 1 455 . 1 . 1 47 47 VAL HG13 H 1 0.781 0.009 . 2 . . . . . 46 VAL MG1 . 51729 1 456 . 1 . 1 47 47 VAL HG21 H 1 0.850 0.004 . 2 . . . . . 46 VAL MG2 . 51729 1 457 . 1 . 1 47 47 VAL HG22 H 1 0.850 0.004 . 2 . . . . . 46 VAL MG2 . 51729 1 458 . 1 . 1 47 47 VAL HG23 H 1 0.850 0.004 . 2 . . . . . 46 VAL MG2 . 51729 1 459 . 1 . 1 47 47 VAL C C 13 175.5 0.000 . 1 . . . . . 46 VAL C . 51729 1 460 . 1 . 1 47 47 VAL CA C 13 60.17 0.004 . 1 . . . . . 46 VAL CA . 51729 1 461 . 1 . 1 47 47 VAL CB C 13 34.85 0.057 . 1 . . . . . 46 VAL CB . 51729 1 462 . 1 . 1 47 47 VAL CG1 C 13 22.13 0.026 . 2 . . . . . 46 VAL CG1 . 51729 1 463 . 1 . 1 47 47 VAL CG2 C 13 19.25 0.041 . 2 . . . . . 46 VAL CG2 . 51729 1 464 . 1 . 1 47 47 VAL N N 15 117.9 0.042 . 1 . . . . . 46 VAL N . 51729 1 465 . 1 . 1 48 48 LYS H H 1 7.723 0.006 . 1 . . . . . 47 LYS H . 51729 1 466 . 1 . 1 48 48 LYS HA H 1 4.400 0.008 . 1 . . . . . 47 LYS HA . 51729 1 467 . 1 . 1 48 48 LYS HB2 H 1 1.864 0.000 . 2 . . . . . 47 LYS HB2 . 51729 1 468 . 1 . 1 48 48 LYS HB3 H 1 1.641 0.010 . 2 . . . . . 47 LYS HB3 . 51729 1 469 . 1 . 1 48 48 LYS HG2 H 1 1.391 0.000 . 2 . . . . . 47 LYS HG2 . 51729 1 470 . 1 . 1 48 48 LYS HG3 H 1 1.391 0.000 . 2 . . . . . 47 LYS HG3 . 51729 1 471 . 1 . 1 48 48 LYS HD2 H 1 1.397 0.002 . 2 . . . . . 47 LYS HD2 . 51729 1 472 . 1 . 1 48 48 LYS HD3 H 1 1.397 0.002 . 2 . . . . . 47 LYS HD3 . 51729 1 473 . 1 . 1 48 48 LYS C C 13 175.4 0.000 . 1 . . . . . 47 LYS C . 51729 1 474 . 1 . 1 48 48 LYS CA C 13 55.22 0.061 . 1 . . . . . 47 LYS CA . 51729 1 475 . 1 . 1 48 48 LYS CB C 13 34.25 0.059 . 1 . . . . . 47 LYS CB . 51729 1 476 . 1 . 1 48 48 LYS CG C 13 24.62 0.074 . 1 . . . . . 47 LYS CG . 51729 1 477 . 1 . 1 48 48 LYS N N 15 121.5 0.064 . 1 . . . . . 47 LYS N . 51729 1 478 . 1 . 1 49 49 ASN H H 1 8.368 0.006 . 1 . . . . . 48 ASN H . 51729 1 479 . 1 . 1 49 49 ASN HA H 1 4.633 0.153 . 1 . . . . . 48 ASN HA . 51729 1 480 . 1 . 1 49 49 ASN HB2 H 1 2.800 0.007 . 2 . . . . . 48 ASN HB2 . 51729 1 481 . 1 . 1 49 49 ASN HB3 H 1 2.800 0.007 . 2 . . . . . 48 ASN HB3 . 51729 1 482 . 1 . 1 49 49 ASN HD21 H 1 7.682 0.000 . 2 . . . . . 48 ASN HD21 . 51729 1 483 . 1 . 1 49 49 ASN HD22 H 1 6.997 0.000 . 2 . . . . . 48 ASN HD22 . 51729 1 484 . 1 . 1 49 49 ASN C C 13 176.1 0.000 . 1 . . . . . 48 ASN C . 51729 1 485 . 1 . 1 49 49 ASN CA C 13 55.04 0.011 . 1 . . . . . 48 ASN CA . 51729 1 486 . 1 . 1 49 49 ASN CB C 13 38.43 0.035 . 1 . . . . . 48 ASN CB . 51729 1 487 . 1 . 1 49 49 ASN N N 15 117.2 0.053 . 1 . . . . . 48 ASN N . 51729 1 488 . 1 . 1 49 49 ASN ND2 N 15 113.0 0.004 . 1 . . . . . 48 ASN ND2 . 51729 1 489 . 1 . 1 50 50 GLY H H 1 8.798 0.007 . 1 . . . . . 49 GLY H . 51729 1 490 . 1 . 1 50 50 GLY HA2 H 1 4.302 0.007 . 2 . . . . . 49 GLY HA2 . 51729 1 491 . 1 . 1 50 50 GLY HA3 H 1 3.651 0.007 . 2 . . . . . 49 GLY HA3 . 51729 1 492 . 1 . 1 50 50 GLY C C 13 174.0 0.000 . 1 . . . . . 49 GLY C . 51729 1 493 . 1 . 1 50 50 GLY CA C 13 45.33 0.069 . 1 . . . . . 49 GLY CA . 51729 1 494 . 1 . 1 50 50 GLY N N 15 111.3 0.044 . 1 . . . . . 49 GLY N . 51729 1 495 . 1 . 1 51 51 ILE H H 1 7.657 0.005 . 1 . . . . . 50 ILE H . 51729 1 496 . 1 . 1 51 51 ILE HA H 1 4.512 0.008 . 1 . . . . . 50 ILE HA . 51729 1 497 . 1 . 1 51 51 ILE HB H 1 1.915 0.010 . 1 . . . . . 50 ILE HB . 51729 1 498 . 1 . 1 51 51 ILE HG12 H 1 1.389 0.011 . 2 . . . . . 50 ILE HG12 . 51729 1 499 . 1 . 1 51 51 ILE HG13 H 1 1.378 0.013 . 2 . . . . . 50 ILE HG13 . 51729 1 500 . 1 . 1 51 51 ILE HG21 H 1 0.858 0.006 . 1 . . . . . 50 ILE MG . 51729 1 501 . 1 . 1 51 51 ILE HG22 H 1 0.858 0.006 . 1 . . . . . 50 ILE MG . 51729 1 502 . 1 . 1 51 51 ILE HG23 H 1 0.858 0.006 . 1 . . . . . 50 ILE MG . 51729 1 503 . 1 . 1 51 51 ILE HD11 H 1 0.563 0.006 . 1 . . . . . 50 ILE MD . 51729 1 504 . 1 . 1 51 51 ILE HD12 H 1 0.563 0.006 . 1 . . . . . 50 ILE MD . 51729 1 505 . 1 . 1 51 51 ILE HD13 H 1 0.563 0.006 . 1 . . . . . 50 ILE MD . 51729 1 506 . 1 . 1 51 51 ILE C C 13 175.0 0.000 . 1 . . . . . 50 ILE C . 51729 1 507 . 1 . 1 51 51 ILE CA C 13 60.70 0.036 . 1 . . . . . 50 ILE CA . 51729 1 508 . 1 . 1 51 51 ILE CB C 13 38.82 0.027 . 1 . . . . . 50 ILE CB . 51729 1 509 . 1 . 1 51 51 ILE CG1 C 13 27.43 0.000 . 1 . . . . . 50 ILE CG1 . 51729 1 510 . 1 . 1 51 51 ILE CG2 C 13 18.22 0.155 . 1 . . . . . 50 ILE CG2 . 51729 1 511 . 1 . 1 51 51 ILE CD1 C 13 12.92 0.043 . 1 . . . . . 50 ILE CD1 . 51729 1 512 . 1 . 1 51 51 ILE N N 15 121.1 0.032 . 1 . . . . . 50 ILE N . 51729 1 513 . 1 . 1 52 52 GLU H H 1 8.683 0.006 . 1 . . . . . 51 GLU H . 51729 1 514 . 1 . 1 52 52 GLU HA H 1 4.644 0.010 . 1 . . . . . 51 GLU HA . 51729 1 515 . 1 . 1 52 52 GLU HB2 H 1 2.397 0.011 . 2 . . . . . 51 GLU HB2 . 51729 1 516 . 1 . 1 52 52 GLU HB3 H 1 2.221 0.010 . 2 . . . . . 51 GLU HB3 . 51729 1 517 . 1 . 1 52 52 GLU HG2 H 1 2.389 0.013 . 2 . . . . . 51 GLU HG2 . 51729 1 518 . 1 . 1 52 52 GLU HG3 H 1 2.389 0.013 . 2 . . . . . 51 GLU HG3 . 51729 1 519 . 1 . 1 52 52 GLU C C 13 175.2 0.000 . 1 . . . . . 51 GLU C . 51729 1 520 . 1 . 1 52 52 GLU CA C 13 55.62 0.049 . 1 . . . . . 51 GLU CA . 51729 1 521 . 1 . 1 52 52 GLU CB C 13 31.57 0.045 . 1 . . . . . 51 GLU CB . 51729 1 522 . 1 . 1 52 52 GLU CG C 13 36.33 0.062 . 1 . . . . . 51 GLU CG . 51729 1 523 . 1 . 1 52 52 GLU N N 15 126.7 0.036 . 1 . . . . . 51 GLU N . 51729 1 524 . 1 . 1 53 53 ILE H H 1 8.758 0.006 . 1 . . . . . 52 ILE H . 51729 1 525 . 1 . 1 53 53 ILE HA H 1 5.353 0.000 . 1 . . . . . 52 ILE HA . 51729 1 526 . 1 . 1 53 53 ILE HB H 1 1.666 0.003 . 1 . . . . . 52 ILE HB . 51729 1 527 . 1 . 1 53 53 ILE HG12 H 1 1.494 0.007 . 2 . . . . . 52 ILE HG12 . 51729 1 528 . 1 . 1 53 53 ILE HG13 H 1 1.239 0.006 . 2 . . . . . 52 ILE HG13 . 51729 1 529 . 1 . 1 53 53 ILE HG21 H 1 0.962 0.003 . 1 . . . . . 52 ILE MG . 51729 1 530 . 1 . 1 53 53 ILE HG22 H 1 0.962 0.003 . 1 . . . . . 52 ILE MG . 51729 1 531 . 1 . 1 53 53 ILE HG23 H 1 0.962 0.003 . 1 . . . . . 52 ILE MG . 51729 1 532 . 1 . 1 53 53 ILE HD11 H 1 0.735 0.004 . 1 . . . . . 52 ILE MD . 51729 1 533 . 1 . 1 53 53 ILE HD12 H 1 0.735 0.004 . 1 . . . . . 52 ILE MD . 51729 1 534 . 1 . 1 53 53 ILE HD13 H 1 0.735 0.004 . 1 . . . . . 52 ILE MD . 51729 1 535 . 1 . 1 53 53 ILE C C 13 173.2 0.000 . 1 . . . . . 52 ILE C . 51729 1 536 . 1 . 1 53 53 ILE CA C 13 58.87 0.035 . 1 . . . . . 52 ILE CA . 51729 1 537 . 1 . 1 53 53 ILE CB C 13 42.26 0.083 . 1 . . . . . 52 ILE CB . 51729 1 538 . 1 . 1 53 53 ILE CG1 C 13 29.17 0.010 . 1 . . . . . 52 ILE CG1 . 51729 1 539 . 1 . 1 53 53 ILE CG2 C 13 16.85 0.063 . 1 . . . . . 52 ILE CG2 . 51729 1 540 . 1 . 1 53 53 ILE CD1 C 13 14.73 0.034 . 1 . . . . . 52 ILE CD1 . 51729 1 541 . 1 . 1 53 53 ILE N N 15 124.6 0.029 . 1 . . . . . 52 ILE N . 51729 1 542 . 1 . 1 54 54 ASN H H 1 8.600 0.005 . 1 . . . . . 53 ASN H . 51729 1 543 . 1 . 1 54 54 ASN HA H 1 5.118 0.009 . 1 . . . . . 53 ASN HA . 51729 1 544 . 1 . 1 54 54 ASN HB2 H 1 2.708 0.009 . 2 . . . . . 53 ASN HB2 . 51729 1 545 . 1 . 1 54 54 ASN HB3 H 1 2.708 0.009 . 2 . . . . . 53 ASN HB3 . 51729 1 546 . 1 . 1 54 54 ASN HD21 H 1 7.036 0.000 . 2 . . . . . 53 ASN HD21 . 51729 1 547 . 1 . 1 54 54 ASN HD22 H 1 7.036 0.000 . 2 . . . . . 53 ASN HD22 . 51729 1 548 . 1 . 1 54 54 ASN C C 13 174.1 0.000 . 1 . . . . . 53 ASN C . 51729 1 549 . 1 . 1 54 54 ASN CA C 13 52.69 0.054 . 1 . . . . . 53 ASN CA . 51729 1 550 . 1 . 1 54 54 ASN CB C 13 42.47 0.015 . 1 . . . . . 53 ASN CB . 51729 1 551 . 1 . 1 54 54 ASN N N 15 124.6 0.029 . 1 . . . . . 53 ASN N . 51729 1 552 . 1 . 1 54 54 ASN ND2 N 15 112.4 0.000 . 1 . . . . . 53 ASN ND2 . 51729 1 553 . 1 . 1 55 55 CYS H H 1 9.229 0.007 . 1 . . . . . 54 CYS H . 51729 1 554 . 1 . 1 55 55 CYS HA H 1 5.939 0.010 . 1 . . . . . 54 CYS HA . 51729 1 555 . 1 . 1 55 55 CYS HB2 H 1 3.531 0.004 . 2 . . . . . 54 CYS HB2 . 51729 1 556 . 1 . 1 55 55 CYS HB3 H 1 3.196 0.005 . 2 . . . . . 54 CYS HB3 . 51729 1 557 . 1 . 1 55 55 CYS C C 13 172.4 0.000 . 1 . . . . . 54 CYS C . 51729 1 558 . 1 . 1 55 55 CYS CA C 13 53.66 0.060 . 1 . . . . . 54 CYS CA . 51729 1 559 . 1 . 1 55 55 CYS CB C 13 43.70 0.096 . 1 . . . . . 54 CYS CB . 51729 1 560 . 1 . 1 55 55 CYS N N 15 123.2 0.062 . 1 . . . . . 54 CYS N . 51729 1 561 . 1 . 1 56 56 CYS H H 1 9.419 0.006 . 1 . . . . . 55 CYS H . 51729 1 562 . 1 . 1 56 56 CYS HA H 1 5.362 0.010 . 1 . . . . . 55 CYS HA . 51729 1 563 . 1 . 1 56 56 CYS HB2 H 1 3.704 0.006 . 2 . . . . . 55 CYS HB2 . 51729 1 564 . 1 . 1 56 56 CYS HB3 H 1 3.359 0.011 . 2 . . . . . 55 CYS HB3 . 51729 1 565 . 1 . 1 56 56 CYS C C 13 174.9 0.000 . 1 . . . . . 55 CYS C . 51729 1 566 . 1 . 1 56 56 CYS CA C 13 54.44 0.008 . 1 . . . . . 55 CYS CA . 51729 1 567 . 1 . 1 56 56 CYS CB C 13 45.52 0.009 . 1 . . . . . 55 CYS CB . 51729 1 568 . 1 . 1 56 56 CYS N N 15 120.3 0.043 . 1 . . . . . 55 CYS N . 51729 1 569 . 1 . 1 57 57 THR H H 1 8.470 0.005 . 1 . . . . . 56 THR H . 51729 1 570 . 1 . 1 57 57 THR HA H 1 5.161 0.007 . 1 . . . . . 56 THR HA . 51729 1 571 . 1 . 1 57 57 THR HB H 1 4.833 0.022 . 1 . . . . . 56 THR HB . 51729 1 572 . 1 . 1 57 57 THR HG21 H 1 1.229 0.004 . 1 . . . . . 56 THR MG . 51729 1 573 . 1 . 1 57 57 THR HG22 H 1 1.229 0.004 . 1 . . . . . 56 THR MG . 51729 1 574 . 1 . 1 57 57 THR HG23 H 1 1.229 0.004 . 1 . . . . . 56 THR MG . 51729 1 575 . 1 . 1 57 57 THR C C 13 174.7 0.000 . 1 . . . . . 56 THR C . 51729 1 576 . 1 . 1 57 57 THR CA C 13 62.40 0.026 . 1 . . . . . 56 THR CA . 51729 1 577 . 1 . 1 57 57 THR CB C 13 70.06 0.144 . 1 . . . . . 56 THR CB . 51729 1 578 . 1 . 1 57 57 THR CG2 C 13 21.36 0.000 . 1 . . . . . 56 THR CG2 . 51729 1 579 . 1 . 1 57 57 THR N N 15 108.4 0.049 . 1 . . . . . 56 THR N . 51729 1 580 . 1 . 1 58 58 THR H H 1 7.487 0.006 . 1 . . . . . 57 THR H . 51729 1 581 . 1 . 1 58 58 THR HA H 1 4.807 0.009 . 1 . . . . . 57 THR HA . 51729 1 582 . 1 . 1 58 58 THR HB H 1 4.321 0.004 . 1 . . . . . 57 THR HB . 51729 1 583 . 1 . 1 58 58 THR HG21 H 1 1.210 0.006 . 1 . . . . . 57 THR MG . 51729 1 584 . 1 . 1 58 58 THR HG22 H 1 1.210 0.006 . 1 . . . . . 57 THR MG . 51729 1 585 . 1 . 1 58 58 THR HG23 H 1 1.210 0.006 . 1 . . . . . 57 THR MG . 51729 1 586 . 1 . 1 58 58 THR C C 13 173.4 0.000 . 1 . . . . . 57 THR C . 51729 1 587 . 1 . 1 58 58 THR CA C 13 59.85 0.023 . 1 . . . . . 57 THR CA . 51729 1 588 . 1 . 1 58 58 THR CB C 13 72.15 0.098 . 1 . . . . . 57 THR CB . 51729 1 589 . 1 . 1 58 58 THR CG2 C 13 22.29 0.000 . 1 . . . . . 57 THR CG2 . 51729 1 590 . 1 . 1 58 58 THR N N 15 112.2 0.046 . 1 . . . . . 57 THR N . 51729 1 591 . 1 . 1 59 59 ASP H H 1 8.231 0.006 . 1 . . . . . 58 ASP H . 51729 1 592 . 1 . 1 59 59 ASP HA H 1 4.792 0.009 . 1 . . . . . 58 ASP HA . 51729 1 593 . 1 . 1 59 59 ASP HB2 H 1 2.490 0.007 . 2 . . . . . 58 ASP HB2 . 51729 1 594 . 1 . 1 59 59 ASP HB3 H 1 2.490 0.007 . 2 . . . . . 58 ASP HB3 . 51729 1 595 . 1 . 1 59 59 ASP C C 13 177.8 0.000 . 1 . . . . . 58 ASP C . 51729 1 596 . 1 . 1 59 59 ASP CA C 13 55.77 0.014 . 1 . . . . . 58 ASP CA . 51729 1 597 . 1 . 1 59 59 ASP CB C 13 41.52 0.042 . 1 . . . . . 58 ASP CB . 51729 1 598 . 1 . 1 59 59 ASP N N 15 119.0 0.035 . 1 . . . . . 58 ASP N . 51729 1 599 . 1 . 1 60 60 ARG H H 1 9.531 0.006 . 1 . . . . . 59 ARG H . 51729 1 600 . 1 . 1 60 60 ARG HA H 1 3.417 0.008 . 1 . . . . . 59 ARG HA . 51729 1 601 . 1 . 1 60 60 ARG HB2 H 1 2.296 0.008 . 2 . . . . . 59 ARG HB2 . 51729 1 602 . 1 . 1 60 60 ARG HB3 H 1 1.967 0.031 . 2 . . . . . 59 ARG HB3 . 51729 1 603 . 1 . 1 60 60 ARG HG2 H 1 0.587 0.004 . 2 . . . . . 59 ARG HG2 . 51729 1 604 . 1 . 1 60 60 ARG HG3 H 1 1.289 0.005 . 2 . . . . . 59 ARG HG3 . 51729 1 605 . 1 . 1 60 60 ARG HD2 H 1 2.975 0.004 . 2 . . . . . 59 ARG HD2 . 51729 1 606 . 1 . 1 60 60 ARG HD3 H 1 3.181 0.004 . 2 . . . . . 59 ARG HD3 . 51729 1 607 . 1 . 1 60 60 ARG C C 13 175.7 0.000 . 1 . . . . . 59 ARG C . 51729 1 608 . 1 . 1 60 60 ARG CA C 13 58.32 0.016 . 1 . . . . . 59 ARG CA . 51729 1 609 . 1 . 1 60 60 ARG CB C 13 26.40 0.038 . 1 . . . . . 59 ARG CB . 51729 1 610 . 1 . 1 60 60 ARG CG C 13 28.37 0.143 . 1 . . . . . 59 ARG CG . 51729 1 611 . 1 . 1 60 60 ARG CD C 13 42.96 0.134 . 1 . . . . . 59 ARG CD . 51729 1 612 . 1 . 1 60 60 ARG N N 15 113.0 0.037 . 1 . . . . . 59 ARG N . 51729 1 613 . 1 . 1 61 61 CYS H H 1 7.940 0.006 . 1 . . . . . 60 CYS H . 51729 1 614 . 1 . 1 61 61 CYS HA H 1 4.542 0.011 . 1 . . . . . 60 CYS HA . 51729 1 615 . 1 . 1 61 61 CYS HB2 H 1 3.866 0.006 . 2 . . . . . 60 CYS HB2 . 51729 1 616 . 1 . 1 61 61 CYS HB3 H 1 3.407 0.008 . 2 . . . . . 60 CYS HB3 . 51729 1 617 . 1 . 1 61 61 CYS C C 13 174.2 0.000 . 1 . . . . . 60 CYS C . 51729 1 618 . 1 . 1 61 61 CYS CA C 13 57.29 0.034 . 1 . . . . . 60 CYS CA . 51729 1 619 . 1 . 1 61 61 CYS CB C 13 45.07 0.058 . 1 . . . . . 60 CYS CB . 51729 1 620 . 1 . 1 61 61 CYS N N 15 113.7 0.033 . 1 . . . . . 60 CYS N . 51729 1 621 . 1 . 1 62 62 ASN H H 1 9.174 0.006 . 1 . . . . . 61 ASN H . 51729 1 622 . 1 . 1 62 62 ASN HA H 1 4.770 0.013 . 1 . . . . . 61 ASN HA . 51729 1 623 . 1 . 1 62 62 ASN HB2 H 1 2.873 0.011 . 2 . . . . . 61 ASN HB2 . 51729 1 624 . 1 . 1 62 62 ASN HB3 H 1 2.207 0.004 . 2 . . . . . 61 ASN HB3 . 51729 1 625 . 1 . 1 62 62 ASN HD21 H 1 8.169 0.009 . 2 . . . . . 61 ASN HD21 . 51729 1 626 . 1 . 1 62 62 ASN HD22 H 1 7.951 0.007 . 2 . . . . . 61 ASN HD22 . 51729 1 627 . 1 . 1 62 62 ASN C C 13 173.5 0.000 . 1 . . . . . 61 ASN C . 51729 1 628 . 1 . 1 62 62 ASN CA C 13 53.01 0.072 . 1 . . . . . 61 ASN CA . 51729 1 629 . 1 . 1 62 62 ASN CB C 13 36.99 0.029 . 1 . . . . . 61 ASN CB . 51729 1 630 . 1 . 1 62 62 ASN N N 15 122.0 0.047 . 1 . . . . . 61 ASN N . 51729 1 631 . 1 . 1 62 62 ASN ND2 N 15 117.2 0.082 . 1 . . . . . 61 ASN ND2 . 51729 1 632 . 1 . 1 63 63 ASN H H 1 7.514 0.005 . 1 . . . . . 62 ASN H . 51729 1 633 . 1 . 1 63 63 ASN HA H 1 3.880 0.009 . 1 . . . . . 62 ASN HA . 51729 1 634 . 1 . 1 63 63 ASN HB2 H 1 2.593 0.002 . 2 . . . . . 62 ASN HB2 . 51729 1 635 . 1 . 1 63 63 ASN HB3 H 1 2.429 0.013 . 2 . . . . . 62 ASN HB3 . 51729 1 636 . 1 . 1 63 63 ASN HD21 H 1 7.284 0.011 . 2 . . . . . 62 ASN HD21 . 51729 1 637 . 1 . 1 63 63 ASN HD22 H 1 6.315 0.014 . 2 . . . . . 62 ASN HD22 . 51729 1 638 . 1 . 1 63 63 ASN CA C 13 56.64 0.000 . 1 . . . . . 62 ASN CA . 51729 1 639 . 1 . 1 63 63 ASN CB C 13 38.63 0.001 . 1 . . . . . 62 ASN CB . 51729 1 640 . 1 . 1 63 63 ASN N N 15 121.1 0.036 . 1 . . . . . 62 ASN N . 51729 1 641 . 1 . 1 63 63 ASN ND2 N 15 111.1 0.064 . 1 . . . . . 62 ASN ND2 . 51729 1 stop_ save_