data_51072 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51072 _Entry.Title ; 15N, 13C, and 1H resonance assignments of Jarastatin a disintegrin of Bothrops jararaca. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-26 _Entry.Accession_date 2021-08-26 _Entry.Last_release_date 2021-08-26 _Entry.Original_release_date 2021-08-26 _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 Ariana Vasconcelos . A. . 0000-0002-0215-9088 51072 2 Barbara Succar . B. . . 51072 3 Leonardo Bartkevihi . . . 0000-0003-1551-8972 51072 4 Russolina Zingali . B. . 0000-0003-3156-6923 51072 5 Fabio Almeida . C.L. . 0000-0001-6046-7006 51072 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51072 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 269 51072 '15N chemical shifts' 69 51072 '1H chemical shifts' 413 51072 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 . . 2022-05-27 2021-08-26 update BMRB 'update entry citation' 51072 1 . . 2021-12-13 2021-08-26 original author 'original release' 51072 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51072 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34826102 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 15N, 13C, and 1H resonance assignments of Jarastatin: a disintegrin of Bothrops jararaca ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _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 37 _Citation.Page_last 40 _Citation.Year 2022 _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 'Ariana Azevedo' Vasconcelos A. A. . . 51072 1 2 'Barbara Barbosa' Succar B. B. . . 51072 1 3 'Leonardo Bartkevihi' 'di Piero' L. B. . . 51072 1 4 Eleonora Kurtenbach E. . . . 51072 1 5 'Russolina Benedeta' Zingali R. B. . . 51072 1 6 Fabio Almeida . . . . 51072 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 51072 1 disintegrin 51072 1 jarastatin 51072 1 'snake venom protein' 51072 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51072 _Assembly.ID 1 _Assembly.Name rJast _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 7752.67 _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 rJast 1 $entity_1 . . yes native no no . . . 51072 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 6 6 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 51072 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 51072 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 51072 1 4 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 51072 1 5 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 51072 1 6 disulfide single . 1 . 1 CYS 47 47 SG . 1 . 1 CYS 66 66 SG . . . . . . . . . . . . 51072 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51072 _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 ; EAGEECDCGTPGNPCCDAAT CKLRPGAQCAEGLCCDQCRF MKEGTVCRRARGDDMDDYCN GISAGCPRNPFHA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 73 _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 . GLU . 51072 1 2 . ALA . 51072 1 3 . GLY . 51072 1 4 . GLU . 51072 1 5 . GLU . 51072 1 6 . CYS . 51072 1 7 . ASP . 51072 1 8 . CYS . 51072 1 9 . GLY . 51072 1 10 . THR . 51072 1 11 . PRO . 51072 1 12 . GLY . 51072 1 13 . ASN . 51072 1 14 . PRO . 51072 1 15 . CYS . 51072 1 16 . CYS . 51072 1 17 . ASP . 51072 1 18 . ALA . 51072 1 19 . ALA . 51072 1 20 . THR . 51072 1 21 . CYS . 51072 1 22 . LYS . 51072 1 23 . LEU . 51072 1 24 . ARG . 51072 1 25 . PRO . 51072 1 26 . GLY . 51072 1 27 . ALA . 51072 1 28 . GLN . 51072 1 29 . CYS . 51072 1 30 . ALA . 51072 1 31 . GLU . 51072 1 32 . GLY . 51072 1 33 . LEU . 51072 1 34 . CYS . 51072 1 35 . CYS . 51072 1 36 . ASP . 51072 1 37 . GLN . 51072 1 38 . CYS . 51072 1 39 . ARG . 51072 1 40 . PHE . 51072 1 41 . MET . 51072 1 42 . LYS . 51072 1 43 . GLU . 51072 1 44 . GLY . 51072 1 45 . THR . 51072 1 46 . VAL . 51072 1 47 . CYS . 51072 1 48 . ARG . 51072 1 49 . ARG . 51072 1 50 . ALA . 51072 1 51 . ARG . 51072 1 52 . GLY . 51072 1 53 . ASP . 51072 1 54 . ASP . 51072 1 55 . MET . 51072 1 56 . ASP . 51072 1 57 . ASP . 51072 1 58 . TYR . 51072 1 59 . CYS . 51072 1 60 . ASN . 51072 1 61 . GLY . 51072 1 62 . ILE . 51072 1 63 . SER . 51072 1 64 . ALA . 51072 1 65 . GLY . 51072 1 66 . CYS . 51072 1 67 . PRO . 51072 1 68 . ARG . 51072 1 69 . ASN . 51072 1 70 . PRO . 51072 1 71 . PHE . 51072 1 72 . HIS . 51072 1 73 . ALA . 51072 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 . GLU 1 1 51072 1 . ALA 2 2 51072 1 . GLY 3 3 51072 1 . GLU 4 4 51072 1 . GLU 5 5 51072 1 . CYS 6 6 51072 1 . ASP 7 7 51072 1 . CYS 8 8 51072 1 . GLY 9 9 51072 1 . THR 10 10 51072 1 . PRO 11 11 51072 1 . GLY 12 12 51072 1 . ASN 13 13 51072 1 . PRO 14 14 51072 1 . CYS 15 15 51072 1 . CYS 16 16 51072 1 . ASP 17 17 51072 1 . ALA 18 18 51072 1 . ALA 19 19 51072 1 . THR 20 20 51072 1 . CYS 21 21 51072 1 . LYS 22 22 51072 1 . LEU 23 23 51072 1 . ARG 24 24 51072 1 . PRO 25 25 51072 1 . GLY 26 26 51072 1 . ALA 27 27 51072 1 . GLN 28 28 51072 1 . CYS 29 29 51072 1 . ALA 30 30 51072 1 . GLU 31 31 51072 1 . GLY 32 32 51072 1 . LEU 33 33 51072 1 . CYS 34 34 51072 1 . CYS 35 35 51072 1 . ASP 36 36 51072 1 . GLN 37 37 51072 1 . CYS 38 38 51072 1 . ARG 39 39 51072 1 . PHE 40 40 51072 1 . MET 41 41 51072 1 . LYS 42 42 51072 1 . GLU 43 43 51072 1 . GLY 44 44 51072 1 . THR 45 45 51072 1 . VAL 46 46 51072 1 . CYS 47 47 51072 1 . ARG 48 48 51072 1 . ARG 49 49 51072 1 . ALA 50 50 51072 1 . ARG 51 51 51072 1 . GLY 52 52 51072 1 . ASP 53 53 51072 1 . ASP 54 54 51072 1 . MET 55 55 51072 1 . ASP 56 56 51072 1 . ASP 57 57 51072 1 . TYR 58 58 51072 1 . CYS 59 59 51072 1 . ASN 60 60 51072 1 . GLY 61 61 51072 1 . ILE 62 62 51072 1 . SER 63 63 51072 1 . ALA 64 64 51072 1 . GLY 65 65 51072 1 . CYS 66 66 51072 1 . PRO 67 67 51072 1 . ARG 68 68 51072 1 . ASN 69 69 51072 1 . PRO 70 70 51072 1 . PHE 71 71 51072 1 . HIS 72 72 51072 1 . ALA 73 73 51072 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 51072 _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 . 8724 organism . 'Bothrops jararaca' 'Bothrops jararaca' . . Eukaryota Metazoa Bothrops jararaca . . . . . . . . . . . . . 51072 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 51072 _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' 'Pichia pastoris' . . . Pichia pastoris . . . plasmid . . pPIC9 . . . 51072 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51072 _Sample.ID 1 _Sample.Name '13C 15N rJast' _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 rJast '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 800 . . uM . . . . 51072 1 2 'sodium phosphate' 'natural abundance' . . . . . . 5 . . uM . . . . 51072 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 51072 _Sample_condition_list.ID 1 _Sample_condition_list.Name rJast_condition _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 pH 6 . pH 51072 1 pressure 1 . atm 51072 1 temperature 293 . K 51072 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51072 _Software.ID 1 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51072 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51072 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51072 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51072 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51072 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51072 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51072 4 'peak picking' . 51072 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51072 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51072 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51072 _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 . . . . . . . . . . . . . . . . . 51072 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51072 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 4 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 6 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 8 '3D (H)CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51072 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51072 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51072 1 12 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 1 13 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51072 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 51072 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name rJast-deposit _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 . . . . . 51072 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51072 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51072 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 51072 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name rJast-deposit_chemical_shifts _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' . . . 51072 1 2 '2D 1H-13C HSQC' . . . 51072 1 3 '3D HNCACB' . . . 51072 1 4 '3D CBCACONH' . . . 51072 1 5 '3D HBHA(CO)NH' . . . 51072 1 6 '3D HNCACO' . . . 51072 1 7 '3D HCCH-TOCSY' . . . 51072 1 8 '3D (H)CCH-TOCSY' . . . 51072 1 9 '3D 1H-13C NOESY aliphatic' . . . 51072 1 10 '3D 1H-13C NOESY aromatic' . . . 51072 1 11 '3D 1H-15N NOESY' . . . 51072 1 12 '3D HNCO' . . . 51072 1 13 '3D HNCA' . . . 51072 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 . . 51072 1 2 $software_2 . . 51072 1 3 $software_3 . . 51072 1 4 $software_4 . . 51072 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 GLU HA H 1 4.019 0.011 . 1 . . . . . 1 GLU HA . 51072 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.053 0.009 . 2 . . . . . 1 GLU HB2 . 51072 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.132 0.008 . 2 . . . . . 1 GLU HB3 . 51072 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.384 0.012 . 1 . . . . . 1 GLU HG2 . 51072 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.375 0.013 . 1 . . . . . 1 GLU HG3 . 51072 1 6 . 1 . 1 1 1 GLU C C 13 172.671 0.000 . 1 . . . . . 1 GLU C . 51072 1 7 . 1 . 1 1 1 GLU CA C 13 55.717 0.040 . 1 . . . . . 1 GLU CA . 51072 1 8 . 1 . 1 1 1 GLU CB C 13 30.278 0.099 . 1 . . . . . 1 GLU CB . 51072 1 9 . 1 . 1 1 1 GLU CG C 13 35.661 0.041 . 1 . . . . . 1 GLU CG . 51072 1 10 . 1 . 1 2 2 ALA H H 1 8.858 0.032 . 1 . . . . . 2 ALA H . 51072 1 11 . 1 . 1 2 2 ALA HA H 1 4.313 0.011 . 1 . . . . . 2 ALA HA . 51072 1 12 . 1 . 1 2 2 ALA HB1 H 1 1.435 0.023 . 1 . . . . . 2 ALA HB1 . 51072 1 13 . 1 . 1 2 2 ALA HB2 H 1 1.435 0.023 . 1 . . . . . 2 ALA HB2 . 51072 1 14 . 1 . 1 2 2 ALA HB3 H 1 1.435 0.023 . 1 . . . . . 2 ALA HB3 . 51072 1 15 . 1 . 1 2 2 ALA C C 13 177.897 0.009 . 1 . . . . . 2 ALA C . 51072 1 16 . 1 . 1 2 2 ALA CA C 13 53.247 0.061 . 1 . . . . . 2 ALA CA . 51072 1 17 . 1 . 1 2 2 ALA CB C 13 18.961 0.060 . 1 . . . . . 2 ALA CB . 51072 1 18 . 1 . 1 2 2 ALA N N 15 125.909 0.053 . 1 . . . . . 2 ALA N . 51072 1 19 . 1 . 1 3 3 GLY H H 1 8.615 0.007 . 1 . . . . . 3 GLY H . 51072 1 20 . 1 . 1 3 3 GLY HA2 H 1 4.018 0.013 . 2 . . . . . 3 GLY HA2 . 51072 1 21 . 1 . 1 3 3 GLY HA3 H 1 3.931 0.023 . 2 . . . . . 3 GLY HA3 . 51072 1 22 . 1 . 1 3 3 GLY C C 13 174.387 0.006 . 1 . . . . . 3 GLY C . 51072 1 23 . 1 . 1 3 3 GLY CA C 13 45.487 0.087 . 1 . . . . . 3 GLY CA . 51072 1 24 . 1 . 1 3 3 GLY N N 15 109.529 0.064 . 1 . . . . . 3 GLY N . 51072 1 25 . 1 . 1 4 4 GLU H H 1 8.181 0.016 . 1 . . . . . 4 GLU H . 51072 1 26 . 1 . 1 4 4 GLU HA H 1 4.280 0.021 . 1 . . . . . 4 GLU HA . 51072 1 27 . 1 . 1 4 4 GLU HB2 H 1 1.942 0.021 . 2 . . . . . 4 GLU HB2 . 51072 1 28 . 1 . 1 4 4 GLU HB3 H 1 2.035 0.015 . 2 . . . . . 4 GLU HB3 . 51072 1 29 . 1 . 1 4 4 GLU HG2 H 1 2.234 0.016 . 1 . . . . . 4 GLU HG2 . 51072 1 30 . 1 . 1 4 4 GLU HG3 H 1 2.236 0.011 . 1 . . . . . 4 GLU HG3 . 51072 1 31 . 1 . 1 4 4 GLU C C 13 176.379 0.011 . 1 . . . . . 4 GLU C . 51072 1 32 . 1 . 1 4 4 GLU CA C 13 56.556 0.141 . 1 . . . . . 4 GLU CA . 51072 1 33 . 1 . 1 4 4 GLU CB C 13 30.218 0.167 . 1 . . . . . 4 GLU CB . 51072 1 34 . 1 . 1 4 4 GLU CG C 13 35.950 0.167 . 1 . . . . . 4 GLU CG . 51072 1 35 . 1 . 1 4 4 GLU N N 15 120.223 0.042 . 1 . . . . . 4 GLU N . 51072 1 36 . 1 . 1 5 5 GLU H H 1 8.673 0.007 . 1 . . . . . 5 GLU H . 51072 1 37 . 1 . 1 5 5 GLU HA H 1 4.244 0.018 . 1 . . . . . 5 GLU HA . 51072 1 38 . 1 . 1 5 5 GLU HB2 H 1 2.028 0.008 . 2 . . . . . 5 GLU HB2 . 51072 1 39 . 1 . 1 5 5 GLU HB3 H 1 1.915 0.014 . 2 . . . . . 5 GLU HB3 . 51072 1 40 . 1 . 1 5 5 GLU HG2 H 1 2.267 0.022 . 2 . . . . . 5 GLU HG2 . 51072 1 41 . 1 . 1 5 5 GLU HG3 H 1 2.228 0.025 . 2 . . . . . 5 GLU HG3 . 51072 1 42 . 1 . 1 5 5 GLU C C 13 176.135 0.010 . 1 . . . . . 5 GLU C . 51072 1 43 . 1 . 1 5 5 GLU CA C 13 56.241 0.277 . 1 . . . . . 5 GLU CA . 51072 1 44 . 1 . 1 5 5 GLU CB C 13 29.795 0.073 . 1 . . . . . 5 GLU CB . 51072 1 45 . 1 . 1 5 5 GLU CG C 13 36.024 0.102 . 1 . . . . . 5 GLU CG . 51072 1 46 . 1 . 1 5 5 GLU N N 15 121.403 0.044 . 1 . . . . . 5 GLU N . 51072 1 47 . 1 . 1 6 6 CYS H H 1 8.282 0.016 . 1 . . . . . 6 CYS H . 51072 1 48 . 1 . 1 6 6 CYS HA H 1 4.787 0.023 . 1 . . . . . 6 CYS HA . 51072 1 49 . 1 . 1 6 6 CYS HB2 H 1 3.913 0.010 . 2 . . . . . 6 CYS HB2 . 51072 1 50 . 1 . 1 6 6 CYS HB3 H 1 2.514 0.023 . 2 . . . . . 6 CYS HB3 . 51072 1 51 . 1 . 1 6 6 CYS C C 13 176.037 0.000 . 1 . . . . . 6 CYS C . 51072 1 52 . 1 . 1 6 6 CYS CA C 13 53.512 0.260 . 1 . . . . . 6 CYS CA . 51072 1 53 . 1 . 1 6 6 CYS CB C 13 37.729 0.143 . 1 . . . . . 6 CYS CB . 51072 1 54 . 1 . 1 6 6 CYS N N 15 119.500 0.137 . 1 . . . . . 6 CYS N . 51072 1 55 . 1 . 1 7 7 ASP H H 1 8.661 0.007 . 1 . . . . . 7 ASP H . 51072 1 56 . 1 . 1 7 7 ASP HA H 1 4.727 0.028 . 1 . . . . . 7 ASP HA . 51072 1 57 . 1 . 1 7 7 ASP HB2 H 1 2.605 0.025 . 1 . . . . . 7 ASP HB2 . 51072 1 58 . 1 . 1 7 7 ASP HB3 H 1 2.609 0.019 . 1 . . . . . 7 ASP HB3 . 51072 1 59 . 1 . 1 7 7 ASP C C 13 175.758 0.037 . 1 . . . . . 7 ASP C . 51072 1 60 . 1 . 1 7 7 ASP CA C 13 56.212 0.190 . 1 . . . . . 7 ASP CA . 51072 1 61 . 1 . 1 7 7 ASP CB C 13 41.920 0.349 . 1 . . . . . 7 ASP CB . 51072 1 62 . 1 . 1 7 7 ASP N N 15 120.506 0.233 . 1 . . . . . 7 ASP N . 51072 1 63 . 1 . 1 8 8 CYS H H 1 7.066 0.010 . 1 . . . . . 8 CYS H . 51072 1 64 . 1 . 1 8 8 CYS HA H 1 4.647 0.019 . 1 . . . . . 8 CYS HA . 51072 1 65 . 1 . 1 8 8 CYS HB2 H 1 3.272 0.015 . 2 . . . . . 8 CYS HB2 . 51072 1 66 . 1 . 1 8 8 CYS HB3 H 1 2.887 0.008 . 2 . . . . . 8 CYS HB3 . 51072 1 67 . 1 . 1 8 8 CYS C C 13 174.192 0.006 . 1 . . . . . 8 CYS C . 51072 1 68 . 1 . 1 8 8 CYS CA C 13 57.075 0.185 . 1 . . . . . 8 CYS CA . 51072 1 69 . 1 . 1 8 8 CYS CB C 13 45.095 0.172 . 1 . . . . . 8 CYS CB . 51072 1 70 . 1 . 1 8 8 CYS N N 15 114.240 0.077 . 1 . . . . . 8 CYS N . 51072 1 71 . 1 . 1 9 9 GLY H H 1 9.031 0.009 . 1 . . . . . 9 GLY H . 51072 1 72 . 1 . 1 9 9 GLY HA2 H 1 3.942 0.015 . 2 . . . . . 9 GLY HA2 . 51072 1 73 . 1 . 1 9 9 GLY HA3 H 1 3.753 0.029 . 2 . . . . . 9 GLY HA3 . 51072 1 74 . 1 . 1 9 9 GLY C C 13 173.550 0.006 . 1 . . . . . 9 GLY C . 51072 1 75 . 1 . 1 9 9 GLY CA C 13 45.481 0.338 . 1 . . . . . 9 GLY CA . 51072 1 76 . 1 . 1 9 9 GLY N N 15 112.033 0.055 . 1 . . . . . 9 GLY N . 51072 1 77 . 1 . 1 10 10 THR H H 1 7.629 0.012 . 1 . . . . . 10 THR H . 51072 1 78 . 1 . 1 10 10 THR HA H 1 4.670 0.000 . 1 . . . . . 10 THR HA . 51072 1 79 . 1 . 1 10 10 THR HB H 1 4.174 0.009 . 1 . . . . . 10 THR HB . 51072 1 80 . 1 . 1 10 10 THR HG21 H 1 1.232 0.036 . 1 . . . . . 10 THR HG21 . 51072 1 81 . 1 . 1 10 10 THR HG22 H 1 1.232 0.036 . 1 . . . . . 10 THR HG22 . 51072 1 82 . 1 . 1 10 10 THR HG23 H 1 1.232 0.036 . 1 . . . . . 10 THR HG23 . 51072 1 83 . 1 . 1 10 10 THR CA C 13 58.854 0.106 . 1 . . . . . 10 THR CA . 51072 1 84 . 1 . 1 10 10 THR CB C 13 70.377 0.087 . 1 . . . . . 10 THR CB . 51072 1 85 . 1 . 1 10 10 THR CG2 C 13 21.589 0.000 . 1 . . . . . 10 THR CG2 . 51072 1 86 . 1 . 1 10 10 THR N N 15 113.405 0.069 . 1 . . . . . 10 THR N . 51072 1 87 . 1 . 1 11 11 PRO HA H 1 4.440 0.013 . 1 . . . . . 11 PRO HA . 51072 1 88 . 1 . 1 11 11 PRO HB2 H 1 2.321 0.010 . 2 . . . . . 11 PRO HB2 . 51072 1 89 . 1 . 1 11 11 PRO HB3 H 1 1.882 0.014 . 2 . . . . . 11 PRO HB3 . 51072 1 90 . 1 . 1 11 11 PRO HG2 H 1 1.988 0.022 . 2 . . . . . 11 PRO HG2 . 51072 1 91 . 1 . 1 11 11 PRO HG3 H 1 2.014 0.017 . 2 . . . . . 11 PRO HG3 . 51072 1 92 . 1 . 1 11 11 PRO HD2 H 1 3.825 0.022 . 2 . . . . . 11 PRO HD2 . 51072 1 93 . 1 . 1 11 11 PRO HD3 H 1 3.703 0.012 . 2 . . . . . 11 PRO HD3 . 51072 1 94 . 1 . 1 11 11 PRO C C 13 177.577 0.000 . 1 . . . . . 11 PRO C . 51072 1 95 . 1 . 1 11 11 PRO CA C 13 63.470 0.205 . 1 . . . . . 11 PRO CA . 51072 1 96 . 1 . 1 11 11 PRO CB C 13 32.071 0.163 . 1 . . . . . 11 PRO CB . 51072 1 97 . 1 . 1 11 11 PRO CG C 13 26.996 0.169 . 1 . . . . . 11 PRO CG . 51072 1 98 . 1 . 1 11 11 PRO CD C 13 51.091 0.279 . 1 . . . . . 11 PRO CD . 51072 1 99 . 1 . 1 12 12 GLY H H 1 8.685 0.013 . 1 . . . . . 12 GLY H . 51072 1 100 . 1 . 1 12 12 GLY HA2 H 1 4.014 0.021 . 2 . . . . . 12 GLY HA2 . 51072 1 101 . 1 . 1 12 12 GLY HA3 H 1 3.720 0.015 . 2 . . . . . 12 GLY HA3 . 51072 1 102 . 1 . 1 12 12 GLY C C 13 174.275 0.001 . 1 . . . . . 12 GLY C . 51072 1 103 . 1 . 1 12 12 GLY CA C 13 45.505 0.222 . 1 . . . . . 12 GLY CA . 51072 1 104 . 1 . 1 12 12 GLY N N 15 109.519 0.062 . 1 . . . . . 12 GLY N . 51072 1 105 . 1 . 1 13 13 ASN H H 1 8.066 0.018 . 1 . . . . . 13 ASN H . 51072 1 106 . 1 . 1 13 13 ASN HA H 1 4.865 0.049 . 1 . . . . . 13 ASN HA . 51072 1 107 . 1 . 1 13 13 ASN HB2 H 1 3.322 0.018 . 2 . . . . . 13 ASN HB2 . 51072 1 108 . 1 . 1 13 13 ASN HB3 H 1 2.855 0.019 . 2 . . . . . 13 ASN HB3 . 51072 1 109 . 1 . 1 13 13 ASN HD21 H 1 7.064 0.008 . 1 . . . . . 13 ASN HD21 . 51072 1 110 . 1 . 1 13 13 ASN HD22 H 1 7.925 0.135 . 1 . . . . . 13 ASN HD22 . 51072 1 111 . 1 . 1 13 13 ASN CA C 13 51.372 0.305 . 1 . . . . . 13 ASN CA . 51072 1 112 . 1 . 1 13 13 ASN CB C 13 39.441 0.063 . 1 . . . . . 13 ASN CB . 51072 1 113 . 1 . 1 13 13 ASN N N 15 122.324 0.060 . 1 . . . . . 13 ASN N . 51072 1 114 . 1 . 1 13 13 ASN ND2 N 15 113.997 0.171 . 1 . . . . . 13 ASN ND2 . 51072 1 115 . 1 . 1 14 14 PRO HA H 1 4.545 0.029 . 1 . . . . . 14 PRO HA . 51072 1 116 . 1 . 1 14 14 PRO HB2 H 1 2.323 0.009 . 2 . . . . . 14 PRO HB2 . 51072 1 117 . 1 . 1 14 14 PRO HB3 H 1 2.007 0.033 . 2 . . . . . 14 PRO HB3 . 51072 1 118 . 1 . 1 14 14 PRO HG2 H 1 2.012 0.015 . 2 . . . . . 14 PRO HG2 . 51072 1 119 . 1 . 1 14 14 PRO HG3 H 1 1.888 0.012 . 2 . . . . . 14 PRO HG3 . 51072 1 120 . 1 . 1 14 14 PRO HD2 H 1 3.867 0.025 . 2 . . . . . 14 PRO HD2 . 51072 1 121 . 1 . 1 14 14 PRO HD3 H 1 3.704 0.027 . 2 . . . . . 14 PRO HD3 . 51072 1 122 . 1 . 1 14 14 PRO C C 13 177.573 0.000 . 1 . . . . . 14 PRO C . 51072 1 123 . 1 . 1 14 14 PRO CA C 13 64.133 0.097 . 1 . . . . . 14 PRO CA . 51072 1 124 . 1 . 1 14 14 PRO CB C 13 32.175 0.147 . 1 . . . . . 14 PRO CB . 51072 1 125 . 1 . 1 14 14 PRO CG C 13 26.615 0.362 . 1 . . . . . 14 PRO CG . 51072 1 126 . 1 . 1 14 14 PRO CD C 13 51.149 0.145 . 1 . . . . . 14 PRO CD . 51072 1 127 . 1 . 1 15 15 CYS H H 1 8.839 0.017 . 1 . . . . . 15 CYS H . 51072 1 128 . 1 . 1 15 15 CYS HA H 1 4.625 0.017 . 1 . . . . . 15 CYS HA . 51072 1 129 . 1 . 1 15 15 CYS HB2 H 1 3.177 0.016 . 2 . . . . . 15 CYS HB2 . 51072 1 130 . 1 . 1 15 15 CYS HB3 H 1 2.450 0.020 . 2 . . . . . 15 CYS HB3 . 51072 1 131 . 1 . 1 15 15 CYS C C 13 175.326 0.000 . 1 . . . . . 15 CYS C . 51072 1 132 . 1 . 1 15 15 CYS CA C 13 54.122 0.196 . 1 . . . . . 15 CYS CA . 51072 1 133 . 1 . 1 15 15 CYS CB C 13 36.459 0.176 . 1 . . . . . 15 CYS CB . 51072 1 134 . 1 . 1 15 15 CYS N N 15 117.397 0.048 . 1 . . . . . 15 CYS N . 51072 1 135 . 1 . 1 16 16 CYS H H 1 7.759 0.009 . 1 . . . . . 16 CYS H . 51072 1 136 . 1 . 1 16 16 CYS HA H 1 4.920 0.019 . 1 . . . . . 16 CYS HA . 51072 1 137 . 1 . 1 16 16 CYS HB2 H 1 3.039 0.012 . 2 . . . . . 16 CYS HB2 . 51072 1 138 . 1 . 1 16 16 CYS HB3 H 1 2.726 0.022 . 2 . . . . . 16 CYS HB3 . 51072 1 139 . 1 . 1 16 16 CYS C C 13 173.634 0.006 . 1 . . . . . 16 CYS C . 51072 1 140 . 1 . 1 16 16 CYS CA C 13 56.853 0.259 . 1 . . . . . 16 CYS CA . 51072 1 141 . 1 . 1 16 16 CYS CB C 13 48.364 0.136 . 1 . . . . . 16 CYS CB . 51072 1 142 . 1 . 1 16 16 CYS N N 15 113.775 0.133 . 1 . . . . . 16 CYS N . 51072 1 143 . 1 . 1 17 17 ASP H H 1 8.247 0.009 . 1 . . . . . 17 ASP H . 51072 1 144 . 1 . 1 17 17 ASP HA H 1 4.507 0.008 . 1 . . . . . 17 ASP HA . 51072 1 145 . 1 . 1 17 17 ASP HB2 H 1 3.117 0.010 . 2 . . . . . 17 ASP HB2 . 51072 1 146 . 1 . 1 17 17 ASP HB3 H 1 2.390 0.012 . 2 . . . . . 17 ASP HB3 . 51072 1 147 . 1 . 1 17 17 ASP C C 13 177.311 0.007 . 1 . . . . . 17 ASP C . 51072 1 148 . 1 . 1 17 17 ASP CA C 13 53.751 0.177 . 1 . . . . . 17 ASP CA . 51072 1 149 . 1 . 1 17 17 ASP CB C 13 42.372 0.139 . 1 . . . . . 17 ASP CB . 51072 1 150 . 1 . 1 17 17 ASP N N 15 121.494 0.061 . 1 . . . . . 17 ASP N . 51072 1 151 . 1 . 1 18 18 ALA H H 1 9.019 0.011 . 1 . . . . . 18 ALA H . 51072 1 152 . 1 . 1 18 18 ALA HA H 1 4.031 0.014 . 1 . . . . . 18 ALA HA . 51072 1 153 . 1 . 1 18 18 ALA HB1 H 1 1.443 0.014 . 1 . . . . . 18 ALA HB1 . 51072 1 154 . 1 . 1 18 18 ALA HB2 H 1 1.443 0.014 . 1 . . . . . 18 ALA HB2 . 51072 1 155 . 1 . 1 18 18 ALA HB3 H 1 1.443 0.014 . 1 . . . . . 18 ALA HB3 . 51072 1 156 . 1 . 1 18 18 ALA C C 13 178.951 0.003 . 1 . . . . . 18 ALA C . 51072 1 157 . 1 . 1 18 18 ALA CA C 13 54.932 0.170 . 1 . . . . . 18 ALA CA . 51072 1 158 . 1 . 1 18 18 ALA CB C 13 18.621 0.232 . 1 . . . . . 18 ALA CB . 51072 1 159 . 1 . 1 18 18 ALA N N 15 130.844 0.055 . 1 . . . . . 18 ALA N . 51072 1 160 . 1 . 1 19 19 ALA H H 1 8.695 0.008 . 1 . . . . . 19 ALA H . 51072 1 161 . 1 . 1 19 19 ALA HA H 1 4.324 0.011 . 1 . . . . . 19 ALA HA . 51072 1 162 . 1 . 1 19 19 ALA HB1 H 1 1.454 0.014 . 1 . . . . . 19 ALA HB1 . 51072 1 163 . 1 . 1 19 19 ALA HB2 H 1 1.454 0.014 . 1 . . . . . 19 ALA HB2 . 51072 1 164 . 1 . 1 19 19 ALA HB3 H 1 1.454 0.014 . 1 . . . . . 19 ALA HB3 . 51072 1 165 . 1 . 1 19 19 ALA C C 13 179.283 0.010 . 1 . . . . . 19 ALA C . 51072 1 166 . 1 . 1 19 19 ALA CA C 13 53.704 0.195 . 1 . . . . . 19 ALA CA . 51072 1 167 . 1 . 1 19 19 ALA CB C 13 19.194 0.197 . 1 . . . . . 19 ALA CB . 51072 1 168 . 1 . 1 19 19 ALA N N 15 117.954 0.171 . 1 . . . . . 19 ALA N . 51072 1 169 . 1 . 1 20 20 THR H H 1 7.608 0.005 . 1 . . . . . 20 THR H . 51072 1 170 . 1 . 1 20 20 THR HA H 1 4.428 0.012 . 1 . . . . . 20 THR HA . 51072 1 171 . 1 . 1 20 20 THR HB H 1 4.271 0.027 . 1 . . . . . 20 THR HB . 51072 1 172 . 1 . 1 20 20 THR HG21 H 1 1.119 0.022 . 1 . . . . . 20 THR HG21 . 51072 1 173 . 1 . 1 20 20 THR HG22 H 1 1.119 0.022 . 1 . . . . . 20 THR HG22 . 51072 1 174 . 1 . 1 20 20 THR HG23 H 1 1.119 0.022 . 1 . . . . . 20 THR HG23 . 51072 1 175 . 1 . 1 20 20 THR C C 13 175.717 0.006 . 1 . . . . . 20 THR C . 51072 1 176 . 1 . 1 20 20 THR CA C 13 61.387 0.144 . 1 . . . . . 20 THR CA . 51072 1 177 . 1 . 1 20 20 THR CB C 13 71.003 0.114 . 1 . . . . . 20 THR CB . 51072 1 178 . 1 . 1 20 20 THR CG2 C 13 21.171 0.031 . 1 . . . . . 20 THR CG2 . 51072 1 179 . 1 . 1 20 20 THR N N 15 105.575 0.048 . 1 . . . . . 20 THR N . 51072 1 180 . 1 . 1 21 21 CYS H H 1 8.401 0.021 . 1 . . . . . 21 CYS H . 51072 1 181 . 1 . 1 21 21 CYS HA H 1 4.600 0.008 . 1 . . . . . 21 CYS HA . 51072 1 182 . 1 . 1 21 21 CYS HB2 H 1 3.729 0.030 . 2 . . . . . 21 CYS HB2 . 51072 1 183 . 1 . 1 21 21 CYS HB3 H 1 3.367 0.005 . 2 . . . . . 21 CYS HB3 . 51072 1 184 . 1 . 1 21 21 CYS C C 13 171.851 0.000 . 1 . . . . . 21 CYS C . 51072 1 185 . 1 . 1 21 21 CYS CA C 13 57.255 0.058 . 1 . . . . . 21 CYS CA . 51072 1 186 . 1 . 1 21 21 CYS CB C 13 45.481 0.005 . 1 . . . . . 21 CYS CB . 51072 1 187 . 1 . 1 21 21 CYS N N 15 118.346 0.051 . 1 . . . . . 21 CYS N . 51072 1 188 . 1 . 1 22 22 LYS H H 1 8.031 0.004 . 1 . . . . . 22 LYS H . 51072 1 189 . 1 . 1 22 22 LYS HA H 1 4.896 0.014 . 1 . . . . . 22 LYS HA . 51072 1 190 . 1 . 1 22 22 LYS HB2 H 1 1.932 0.008 . 2 . . . . . 22 LYS HB2 . 51072 1 191 . 1 . 1 22 22 LYS HB3 H 1 1.598 0.005 . 2 . . . . . 22 LYS HB3 . 51072 1 192 . 1 . 1 22 22 LYS HG2 H 1 1.485 0.011 . 2 . . . . . 22 LYS HG2 . 51072 1 193 . 1 . 1 22 22 LYS HG3 H 1 1.661 0.045 . 2 . . . . . 22 LYS HG3 . 51072 1 194 . 1 . 1 22 22 LYS HD2 H 1 1.608 0.013 . 1 . . . . . 22 LYS HD2 . 51072 1 195 . 1 . 1 22 22 LYS HD3 H 1 1.608 0.013 . 1 . . . . . 22 LYS HD3 . 51072 1 196 . 1 . 1 22 22 LYS HE2 H 1 3.046 0.010 . 1 . . . . . 22 LYS HE2 . 51072 1 197 . 1 . 1 22 22 LYS HE3 H 1 3.046 0.010 . 1 . . . . . 22 LYS HE3 . 51072 1 198 . 1 . 1 22 22 LYS C C 13 176.200 0.000 . 1 . . . . . 22 LYS C . 51072 1 199 . 1 . 1 22 22 LYS CA C 13 53.705 0.168 . 1 . . . . . 22 LYS CA . 51072 1 200 . 1 . 1 22 22 LYS CB C 13 34.681 0.057 . 1 . . . . . 22 LYS CB . 51072 1 201 . 1 . 1 22 22 LYS CG C 13 24.363 0.037 . 1 . . . . . 22 LYS CG . 51072 1 202 . 1 . 1 22 22 LYS CD C 13 28.308 0.028 . 1 . . . . . 22 LYS CD . 51072 1 203 . 1 . 1 22 22 LYS CE C 13 42.101 0.000 . 1 . . . . . 22 LYS CE . 51072 1 204 . 1 . 1 22 22 LYS N N 15 119.285 0.080 . 1 . . . . . 22 LYS N . 51072 1 205 . 1 . 1 23 23 LEU HA H 1 3.711 0.005 . 1 . . . . . 23 LEU HA . 51072 1 206 . 1 . 1 23 23 LEU HB2 H 1 1.700 0.017 . 2 . . . . . 23 LEU HB2 . 51072 1 207 . 1 . 1 23 23 LEU HB3 H 1 1.666 0.019 . 2 . . . . . 23 LEU HB3 . 51072 1 208 . 1 . 1 23 23 LEU HG H 1 1.677 0.004 . 1 . . . . . 23 LEU HG . 51072 1 209 . 1 . 1 23 23 LEU HD11 H 1 0.932 0.011 . 2 . . . . . 23 LEU HD11 . 51072 1 210 . 1 . 1 23 23 LEU HD12 H 1 0.932 0.011 . 2 . . . . . 23 LEU HD12 . 51072 1 211 . 1 . 1 23 23 LEU HD13 H 1 0.932 0.011 . 2 . . . . . 23 LEU HD13 . 51072 1 212 . 1 . 1 23 23 LEU HD21 H 1 0.922 0.002 . 2 . . . . . 23 LEU HD21 . 51072 1 213 . 1 . 1 23 23 LEU HD22 H 1 0.922 0.002 . 2 . . . . . 23 LEU HD22 . 51072 1 214 . 1 . 1 23 23 LEU HD23 H 1 0.922 0.002 . 2 . . . . . 23 LEU HD23 . 51072 1 215 . 1 . 1 23 23 LEU CA C 13 56.311 0.022 . 1 . . . . . 23 LEU CA . 51072 1 216 . 1 . 1 23 23 LEU CB C 13 42.635 0.020 . 1 . . . . . 23 LEU CB . 51072 1 217 . 1 . 1 23 23 LEU CG C 13 26.780 0.003 . 1 . . . . . 23 LEU CG . 51072 1 218 . 1 . 1 23 23 LEU CD1 C 13 24.719 0.025 . 2 . . . . . 23 LEU CD1 . 51072 1 219 . 1 . 1 23 23 LEU CD2 C 13 23.582 0.000 . 2 . . . . . 23 LEU CD2 . 51072 1 220 . 1 . 1 24 24 ARG HE H 1 7.445 0.000 . 1 . . . . . 24 ARG HE . 51072 1 221 . 1 . 1 25 25 PRO HA H 1 4.328 0.009 . 1 . . . . . 25 PRO HA . 51072 1 222 . 1 . 1 25 25 PRO HB2 H 1 2.307 0.012 . 2 . . . . . 25 PRO HB2 . 51072 1 223 . 1 . 1 25 25 PRO HB3 H 1 1.861 0.017 . 2 . . . . . 25 PRO HB3 . 51072 1 224 . 1 . 1 25 25 PRO HG2 H 1 2.009 0.015 . 2 . . . . . 25 PRO HG2 . 51072 1 225 . 1 . 1 25 25 PRO HG3 H 1 2.140 0.009 . 2 . . . . . 25 PRO HG3 . 51072 1 226 . 1 . 1 25 25 PRO HD2 H 1 3.930 0.013 . 2 . . . . . 25 PRO HD2 . 51072 1 227 . 1 . 1 25 25 PRO HD3 H 1 3.578 0.009 . 2 . . . . . 25 PRO HD3 . 51072 1 228 . 1 . 1 25 25 PRO C C 13 178.166 0.000 . 1 . . . . . 25 PRO C . 51072 1 229 . 1 . 1 25 25 PRO CA C 13 64.592 0.156 . 1 . . . . . 25 PRO CA . 51072 1 230 . 1 . 1 25 25 PRO CB C 13 31.193 0.147 . 1 . . . . . 25 PRO CB . 51072 1 231 . 1 . 1 25 25 PRO CG C 13 27.903 0.233 . 1 . . . . . 25 PRO CG . 51072 1 232 . 1 . 1 25 25 PRO CD C 13 50.535 0.143 . 1 . . . . . 25 PRO CD . 51072 1 233 . 1 . 1 26 26 GLY H H 1 8.848 0.004 . 1 . . . . . 26 GLY H . 51072 1 234 . 1 . 1 26 26 GLY HA2 H 1 4.206 0.010 . 2 . . . . . 26 GLY HA2 . 51072 1 235 . 1 . 1 26 26 GLY HA3 H 1 3.595 0.012 . 2 . . . . . 26 GLY HA3 . 51072 1 236 . 1 . 1 26 26 GLY C C 13 173.808 0.004 . 1 . . . . . 26 GLY C . 51072 1 237 . 1 . 1 26 26 GLY CA C 13 45.364 0.132 . 1 . . . . . 26 GLY CA . 51072 1 238 . 1 . 1 26 26 GLY N N 15 113.925 0.053 . 1 . . . . . 26 GLY N . 51072 1 239 . 1 . 1 27 27 ALA H H 1 7.988 0.011 . 1 . . . . . 27 ALA H . 51072 1 240 . 1 . 1 27 27 ALA HA H 1 4.497 0.013 . 1 . . . . . 27 ALA HA . 51072 1 241 . 1 . 1 27 27 ALA HB1 H 1 1.558 0.011 . 1 . . . . . 27 ALA HB1 . 51072 1 242 . 1 . 1 27 27 ALA HB2 H 1 1.558 0.011 . 1 . . . . . 27 ALA HB2 . 51072 1 243 . 1 . 1 27 27 ALA HB3 H 1 1.558 0.011 . 1 . . . . . 27 ALA HB3 . 51072 1 244 . 1 . 1 27 27 ALA C C 13 176.986 0.011 . 1 . . . . . 27 ALA C . 51072 1 245 . 1 . 1 27 27 ALA CA C 13 51.874 0.148 . 1 . . . . . 27 ALA CA . 51072 1 246 . 1 . 1 27 27 ALA CB C 13 21.284 0.154 . 1 . . . . . 27 ALA CB . 51072 1 247 . 1 . 1 27 27 ALA N N 15 123.271 0.042 . 1 . . . . . 27 ALA N . 51072 1 248 . 1 . 1 28 28 GLN H H 1 8.884 0.016 . 1 . . . . . 28 GLN H . 51072 1 249 . 1 . 1 28 28 GLN HA H 1 4.041 0.017 . 1 . . . . . 28 GLN HA . 51072 1 250 . 1 . 1 28 28 GLN HB2 H 1 2.141 0.012 . 2 . . . . . 28 GLN HB2 . 51072 1 251 . 1 . 1 28 28 GLN HB3 H 1 2.034 0.011 . 2 . . . . . 28 GLN HB3 . 51072 1 252 . 1 . 1 28 28 GLN HG2 H 1 2.388 0.009 . 1 . . . . . 28 GLN HG2 . 51072 1 253 . 1 . 1 28 28 GLN HG3 H 1 2.376 0.017 . 1 . . . . . 28 GLN HG3 . 51072 1 254 . 1 . 1 28 28 GLN C C 13 174.510 0.002 . 1 . . . . . 28 GLN C . 51072 1 255 . 1 . 1 28 28 GLN CA C 13 55.448 0.166 . 1 . . . . . 28 GLN CA . 51072 1 256 . 1 . 1 28 28 GLN CB C 13 29.688 0.340 . 1 . . . . . 28 GLN CB . 51072 1 257 . 1 . 1 28 28 GLN CG C 13 35.874 0.130 . 1 . . . . . 28 GLN CG . 51072 1 258 . 1 . 1 28 28 GLN N N 15 117.266 0.044 . 1 . . . . . 28 GLN N . 51072 1 259 . 1 . 1 29 29 CYS H H 1 7.749 0.011 . 1 . . . . . 29 CYS H . 51072 1 260 . 1 . 1 29 29 CYS HA H 1 4.506 0.009 . 1 . . . . . 29 CYS HA . 51072 1 261 . 1 . 1 29 29 CYS HB2 H 1 3.152 0.009 . 2 . . . . . 29 CYS HB2 . 51072 1 262 . 1 . 1 29 29 CYS HB3 H 1 3.063 0.024 . 2 . . . . . 29 CYS HB3 . 51072 1 263 . 1 . 1 29 29 CYS C C 13 170.112 0.001 . 1 . . . . . 29 CYS C . 51072 1 264 . 1 . 1 29 29 CYS CA C 13 53.474 0.148 . 1 . . . . . 29 CYS CA . 51072 1 265 . 1 . 1 29 29 CYS CB C 13 45.900 0.191 . 1 . . . . . 29 CYS CB . 51072 1 266 . 1 . 1 29 29 CYS N N 15 113.566 0.122 . 1 . . . . . 29 CYS N . 51072 1 267 . 1 . 1 30 30 ALA H H 1 8.984 0.006 . 1 . . . . . 30 ALA H . 51072 1 268 . 1 . 1 30 30 ALA HA H 1 4.428 0.015 . 1 . . . . . 30 ALA HA . 51072 1 269 . 1 . 1 30 30 ALA HB1 H 1 1.284 0.017 . 1 . . . . . 30 ALA HB1 . 51072 1 270 . 1 . 1 30 30 ALA HB2 H 1 1.284 0.017 . 1 . . . . . 30 ALA HB2 . 51072 1 271 . 1 . 1 30 30 ALA HB3 H 1 1.284 0.017 . 1 . . . . . 30 ALA HB3 . 51072 1 272 . 1 . 1 30 30 ALA C C 13 176.396 0.004 . 1 . . . . . 30 ALA C . 51072 1 273 . 1 . 1 30 30 ALA CA C 13 52.215 0.143 . 1 . . . . . 30 ALA CA . 51072 1 274 . 1 . 1 30 30 ALA CB C 13 23.570 0.177 . 1 . . . . . 30 ALA CB . 51072 1 275 . 1 . 1 30 30 ALA N N 15 119.109 0.082 . 1 . . . . . 30 ALA N . 51072 1 276 . 1 . 1 31 31 GLU H H 1 7.687 0.013 . 1 . . . . . 31 GLU H . 51072 1 277 . 1 . 1 31 31 GLU HA H 1 4.614 0.011 . 1 . . . . . 31 GLU HA . 51072 1 278 . 1 . 1 31 31 GLU HB2 H 1 2.204 0.017 . 2 . . . . . 31 GLU HB2 . 51072 1 279 . 1 . 1 31 31 GLU HB3 H 1 1.935 0.014 . 2 . . . . . 31 GLU HB3 . 51072 1 280 . 1 . 1 31 31 GLU HG2 H 1 2.025 0.016 . 2 . . . . . 31 GLU HG2 . 51072 1 281 . 1 . 1 31 31 GLU HG3 H 1 2.139 0.014 . 2 . . . . . 31 GLU HG3 . 51072 1 282 . 1 . 1 31 31 GLU C C 13 174.376 0.008 . 1 . . . . . 31 GLU C . 51072 1 283 . 1 . 1 31 31 GLU CA C 13 54.426 0.199 . 1 . . . . . 31 GLU CA . 51072 1 284 . 1 . 1 31 31 GLU CB C 13 31.993 0.170 . 1 . . . . . 31 GLU CB . 51072 1 285 . 1 . 1 31 31 GLU CG C 13 34.502 0.197 . 1 . . . . . 31 GLU CG . 51072 1 286 . 1 . 1 31 31 GLU N N 15 114.344 0.041 . 1 . . . . . 31 GLU N . 51072 1 287 . 1 . 1 32 32 GLY H H 1 8.397 0.013 . 1 . . . . . 32 GLY H . 51072 1 288 . 1 . 1 32 32 GLY HA2 H 1 3.790 0.008 . 1 . . . . . 32 GLY HA2 . 51072 1 289 . 1 . 1 32 32 GLY HA3 H 1 3.793 0.009 . 1 . . . . . 32 GLY HA3 . 51072 1 290 . 1 . 1 32 32 GLY C C 13 175.474 0.000 . 1 . . . . . 32 GLY C . 51072 1 291 . 1 . 1 32 32 GLY CA C 13 44.236 0.139 . 1 . . . . . 32 GLY CA . 51072 1 292 . 1 . 1 32 32 GLY N N 15 109.127 0.076 . 1 . . . . . 32 GLY N . 51072 1 293 . 1 . 1 33 33 LEU H H 1 8.798 0.008 . 1 . . . . . 33 LEU H . 51072 1 294 . 1 . 1 33 33 LEU HA H 1 4.223 0.014 . 1 . . . . . 33 LEU HA . 51072 1 295 . 1 . 1 33 33 LEU HB2 H 1 1.645 0.015 . 2 . . . . . 33 LEU HB2 . 51072 1 296 . 1 . 1 33 33 LEU HB3 H 1 1.632 0.019 . 2 . . . . . 33 LEU HB3 . 51072 1 297 . 1 . 1 33 33 LEU HG H 1 1.867 0.014 . 1 . . . . . 33 LEU HG . 51072 1 298 . 1 . 1 33 33 LEU HD11 H 1 1.025 0.010 . 2 . . . . . 33 LEU HD11 . 51072 1 299 . 1 . 1 33 33 LEU HD12 H 1 1.025 0.010 . 2 . . . . . 33 LEU HD12 . 51072 1 300 . 1 . 1 33 33 LEU HD13 H 1 1.025 0.010 . 2 . . . . . 33 LEU HD13 . 51072 1 301 . 1 . 1 33 33 LEU HD21 H 1 1.032 0.009 . 2 . . . . . 33 LEU HD21 . 51072 1 302 . 1 . 1 33 33 LEU HD22 H 1 1.032 0.009 . 2 . . . . . 33 LEU HD22 . 51072 1 303 . 1 . 1 33 33 LEU HD23 H 1 1.032 0.009 . 2 . . . . . 33 LEU HD23 . 51072 1 304 . 1 . 1 33 33 LEU C C 13 178.076 0.000 . 1 . . . . . 33 LEU C . 51072 1 305 . 1 . 1 33 33 LEU CA C 13 57.466 0.105 . 1 . . . . . 33 LEU CA . 51072 1 306 . 1 . 1 33 33 LEU CB C 13 44.083 0.121 . 1 . . . . . 33 LEU CB . 51072 1 307 . 1 . 1 33 33 LEU CG C 13 27.973 0.336 . 1 . . . . . 33 LEU CG . 51072 1 308 . 1 . 1 33 33 LEU CD1 C 13 25.399 0.154 . 2 . . . . . 33 LEU CD1 . 51072 1 309 . 1 . 1 33 33 LEU CD2 C 13 22.739 0.112 . 2 . . . . . 33 LEU CD2 . 51072 1 310 . 1 . 1 33 33 LEU N N 15 121.583 0.071 . 1 . . . . . 33 LEU N . 51072 1 311 . 1 . 1 34 34 CYS H H 1 8.457 0.006 . 1 . . . . . 34 CYS H . 51072 1 312 . 1 . 1 34 34 CYS HA H 1 5.407 0.019 . 1 . . . . . 34 CYS HA . 51072 1 313 . 1 . 1 34 34 CYS HB2 H 1 3.768 0.014 . 2 . . . . . 34 CYS HB2 . 51072 1 314 . 1 . 1 34 34 CYS HB3 H 1 2.692 0.013 . 2 . . . . . 34 CYS HB3 . 51072 1 315 . 1 . 1 34 34 CYS C C 13 173.603 0.001 . 1 . . . . . 34 CYS C . 51072 1 316 . 1 . 1 34 34 CYS CA C 13 56.187 0.130 . 1 . . . . . 34 CYS CA . 51072 1 317 . 1 . 1 34 34 CYS CB C 13 42.240 0.144 . 1 . . . . . 34 CYS CB . 51072 1 318 . 1 . 1 34 34 CYS N N 15 112.522 0.113 . 1 . . . . . 34 CYS N . 51072 1 319 . 1 . 1 35 35 CYS H H 1 7.669 0.006 . 1 . . . . . 35 CYS H . 51072 1 320 . 1 . 1 35 35 CYS HA H 1 5.147 0.010 . 1 . . . . . 35 CYS HA . 51072 1 321 . 1 . 1 35 35 CYS HB2 H 1 3.029 0.010 . 2 . . . . . 35 CYS HB2 . 51072 1 322 . 1 . 1 35 35 CYS HB3 H 1 2.474 0.008 . 2 . . . . . 35 CYS HB3 . 51072 1 323 . 1 . 1 35 35 CYS C C 13 172.833 0.005 . 1 . . . . . 35 CYS C . 51072 1 324 . 1 . 1 35 35 CYS CA C 13 54.944 0.145 . 1 . . . . . 35 CYS CA . 51072 1 325 . 1 . 1 35 35 CYS CB C 13 45.053 0.094 . 1 . . . . . 35 CYS CB . 51072 1 326 . 1 . 1 35 35 CYS N N 15 122.796 0.060 . 1 . . . . . 35 CYS N . 51072 1 327 . 1 . 1 36 36 ASP H H 1 9.510 0.012 . 1 . . . . . 36 ASP H . 51072 1 328 . 1 . 1 36 36 ASP HA H 1 4.877 0.026 . 1 . . . . . 36 ASP HA . 51072 1 329 . 1 . 1 36 36 ASP HB2 H 1 2.728 0.019 . 2 . . . . . 36 ASP HB2 . 51072 1 330 . 1 . 1 36 36 ASP HB3 H 1 2.589 0.013 . 2 . . . . . 36 ASP HB3 . 51072 1 331 . 1 . 1 36 36 ASP C C 13 175.629 0.009 . 1 . . . . . 36 ASP C . 51072 1 332 . 1 . 1 36 36 ASP CA C 13 53.717 0.213 . 1 . . . . . 36 ASP CA . 51072 1 333 . 1 . 1 36 36 ASP CB C 13 44.255 0.164 . 1 . . . . . 36 ASP CB . 51072 1 334 . 1 . 1 36 36 ASP N N 15 128.424 0.056 . 1 . . . . . 36 ASP N . 51072 1 335 . 1 . 1 37 37 GLN H H 1 9.302 0.010 . 1 . . . . . 37 GLN H . 51072 1 336 . 1 . 1 37 37 GLN HA H 1 3.882 0.009 . 1 . . . . . 37 GLN HA . 51072 1 337 . 1 . 1 37 37 GLN HB2 H 1 2.107 0.012 . 2 . . . . . 37 GLN HB2 . 51072 1 338 . 1 . 1 37 37 GLN HB3 H 1 2.008 0.017 . 2 . . . . . 37 GLN HB3 . 51072 1 339 . 1 . 1 37 37 GLN HG2 H 1 2.159 0.028 . 2 . . . . . 37 GLN HG2 . 51072 1 340 . 1 . 1 37 37 GLN HG3 H 1 2.379 0.007 . 2 . . . . . 37 GLN HG3 . 51072 1 341 . 1 . 1 37 37 GLN HE21 H 1 7.728 0.003 . 1 . . . . . 37 GLN HE21 . 51072 1 342 . 1 . 1 37 37 GLN HE22 H 1 6.804 0.003 . 1 . . . . . 37 GLN HE22 . 51072 1 343 . 1 . 1 37 37 GLN C C 13 175.943 0.006 . 1 . . . . . 37 GLN C . 51072 1 344 . 1 . 1 37 37 GLN CA C 13 56.601 0.124 . 1 . . . . . 37 GLN CA . 51072 1 345 . 1 . 1 37 37 GLN CB C 13 26.601 0.106 . 1 . . . . . 37 GLN CB . 51072 1 346 . 1 . 1 37 37 GLN CG C 13 33.740 0.256 . 1 . . . . . 37 GLN CG . 51072 1 347 . 1 . 1 37 37 GLN N N 15 126.186 0.054 . 1 . . . . . 37 GLN N . 51072 1 348 . 1 . 1 37 37 GLN NE2 N 15 112.826 0.136 . 1 . . . . . 37 GLN NE2 . 51072 1 349 . 1 . 1 38 38 CYS H H 1 8.489 0.007 . 1 . . . . . 38 CYS H . 51072 1 350 . 1 . 1 38 38 CYS HA H 1 4.614 0.015 . 1 . . . . . 38 CYS HA . 51072 1 351 . 1 . 1 38 38 CYS HB2 H 1 3.657 0.009 . 2 . . . . . 38 CYS HB2 . 51072 1 352 . 1 . 1 38 38 CYS HB3 H 1 3.282 0.012 . 2 . . . . . 38 CYS HB3 . 51072 1 353 . 1 . 1 38 38 CYS C C 13 174.812 0.000 . 1 . . . . . 38 CYS C . 51072 1 354 . 1 . 1 38 38 CYS CA C 13 54.668 0.231 . 1 . . . . . 38 CYS CA . 51072 1 355 . 1 . 1 38 38 CYS CB C 13 35.314 0.243 . 1 . . . . . 38 CYS CB . 51072 1 356 . 1 . 1 38 38 CYS N N 15 105.796 0.051 . 1 . . . . . 38 CYS N . 51072 1 357 . 1 . 1 39 39 ARG H H 1 7.910 0.006 . 1 . . . . . 39 ARG H . 51072 1 358 . 1 . 1 39 39 ARG HA H 1 4.635 0.015 . 1 . . . . . 39 ARG HA . 51072 1 359 . 1 . 1 39 39 ARG HB2 H 1 1.685 0.017 . 2 . . . . . 39 ARG HB2 . 51072 1 360 . 1 . 1 39 39 ARG HB3 H 1 1.888 0.019 . 2 . . . . . 39 ARG HB3 . 51072 1 361 . 1 . 1 39 39 ARG HG2 H 1 1.654 0.034 . 2 . . . . . 39 ARG HG2 . 51072 1 362 . 1 . 1 39 39 ARG HG3 H 1 1.589 0.021 . 2 . . . . . 39 ARG HG3 . 51072 1 363 . 1 . 1 39 39 ARG HD2 H 1 3.141 0.021 . 1 . . . . . 39 ARG HD2 . 51072 1 364 . 1 . 1 39 39 ARG HD3 H 1 3.159 0.022 . 1 . . . . . 39 ARG HD3 . 51072 1 365 . 1 . 1 39 39 ARG C C 13 175.668 0.008 . 1 . . . . . 39 ARG C . 51072 1 366 . 1 . 1 39 39 ARG CA C 13 53.678 0.209 . 1 . . . . . 39 ARG CA . 51072 1 367 . 1 . 1 39 39 ARG CB C 13 32.802 0.147 . 1 . . . . . 39 ARG CB . 51072 1 368 . 1 . 1 39 39 ARG CG C 13 29.120 0.245 . 1 . . . . . 39 ARG CG . 51072 1 369 . 1 . 1 39 39 ARG CD C 13 42.330 0.112 . 1 . . . . . 39 ARG CD . 51072 1 370 . 1 . 1 39 39 ARG N N 15 120.816 0.049 . 1 . . . . . 39 ARG N . 51072 1 371 . 1 . 1 40 40 PHE H H 1 8.244 0.012 . 1 . . . . . 40 PHE H . 51072 1 372 . 1 . 1 40 40 PHE HA H 1 5.009 0.009 . 1 . . . . . 40 PHE HA . 51072 1 373 . 1 . 1 40 40 PHE HB2 H 1 3.001 0.012 . 2 . . . . . 40 PHE HB2 . 51072 1 374 . 1 . 1 40 40 PHE HB3 H 1 2.643 0.023 . 2 . . . . . 40 PHE HB3 . 51072 1 375 . 1 . 1 40 40 PHE HD1 H 1 6.932 0.004 . 1 . . . . . 40 PHE HD1 . 51072 1 376 . 1 . 1 40 40 PHE HD2 H 1 6.932 0.004 . 1 . . . . . 40 PHE HD2 . 51072 1 377 . 1 . 1 40 40 PHE HE1 H 1 7.176 0.007 . 1 . . . . . 40 PHE HE1 . 51072 1 378 . 1 . 1 40 40 PHE HE2 H 1 7.176 0.007 . 1 . . . . . 40 PHE HE2 . 51072 1 379 . 1 . 1 40 40 PHE HZ H 1 7.277 0.009 . 1 . . . . . 40 PHE HZ . 51072 1 380 . 1 . 1 40 40 PHE C C 13 178.624 0.009 . 1 . . . . . 40 PHE C . 51072 1 381 . 1 . 1 40 40 PHE CA C 13 56.148 0.133 . 1 . . . . . 40 PHE CA . 51072 1 382 . 1 . 1 40 40 PHE CB C 13 38.425 0.136 . 1 . . . . . 40 PHE CB . 51072 1 383 . 1 . 1 40 40 PHE CD1 C 13 130.758 0.067 . 1 . . . . . 40 PHE CD1 . 51072 1 384 . 1 . 1 40 40 PHE CD2 C 13 130.758 0.067 . 1 . . . . . 40 PHE CD2 . 51072 1 385 . 1 . 1 40 40 PHE CE1 C 13 130.727 0.013 . 1 . . . . . 40 PHE CE1 . 51072 1 386 . 1 . 1 40 40 PHE CE2 C 13 130.727 0.013 . 1 . . . . . 40 PHE CE2 . 51072 1 387 . 1 . 1 40 40 PHE CZ C 13 129.871 0.050 . 1 . . . . . 40 PHE CZ . 51072 1 388 . 1 . 1 40 40 PHE N N 15 120.146 0.151 . 1 . . . . . 40 PHE N . 51072 1 389 . 1 . 1 41 41 MET H H 1 8.828 0.007 . 1 . . . . . 41 MET H . 51072 1 390 . 1 . 1 41 41 MET HA H 1 4.246 0.016 . 1 . . . . . 41 MET HA . 51072 1 391 . 1 . 1 41 41 MET HB2 H 1 2.025 0.012 . 2 . . . . . 41 MET HB2 . 51072 1 392 . 1 . 1 41 41 MET HB3 H 1 2.143 0.011 . 2 . . . . . 41 MET HB3 . 51072 1 393 . 1 . 1 41 41 MET HG2 H 1 2.705 0.008 . 2 . . . . . 41 MET HG2 . 51072 1 394 . 1 . 1 41 41 MET HG3 H 1 2.312 0.008 . 2 . . . . . 41 MET HG3 . 51072 1 395 . 1 . 1 41 41 MET HE1 H 1 2.136 0.005 . 1 . . . . . 41 MET HE1 . 51072 1 396 . 1 . 1 41 41 MET HE2 H 1 2.136 0.005 . 1 . . . . . 41 MET HE2 . 51072 1 397 . 1 . 1 41 41 MET HE3 H 1 2.136 0.005 . 1 . . . . . 41 MET HE3 . 51072 1 398 . 1 . 1 41 41 MET C C 13 175.689 0.008 . 1 . . . . . 41 MET C . 51072 1 399 . 1 . 1 41 41 MET CA C 13 56.483 0.238 . 1 . . . . . 41 MET CA . 51072 1 400 . 1 . 1 41 41 MET CB C 13 34.873 0.235 . 1 . . . . . 41 MET CB . 51072 1 401 . 1 . 1 41 41 MET CG C 13 34.117 0.031 . 1 . . . . . 41 MET CG . 51072 1 402 . 1 . 1 41 41 MET CE C 13 18.229 0.011 . 1 . . . . . 41 MET CE . 51072 1 403 . 1 . 1 41 41 MET N N 15 123.947 0.071 . 1 . . . . . 41 MET N . 51072 1 404 . 1 . 1 42 42 LYS H H 1 8.379 0.005 . 1 . . . . . 42 LYS H . 51072 1 405 . 1 . 1 42 42 LYS HA H 1 4.083 0.013 . 1 . . . . . 42 LYS HA . 51072 1 406 . 1 . 1 42 42 LYS HB2 H 1 1.753 0.013 . 2 . . . . . 42 LYS HB2 . 51072 1 407 . 1 . 1 42 42 LYS HB3 H 1 1.665 0.013 . 2 . . . . . 42 LYS HB3 . 51072 1 408 . 1 . 1 42 42 LYS HG2 H 1 1.496 0.015 . 2 . . . . . 42 LYS HG2 . 51072 1 409 . 1 . 1 42 42 LYS HG3 H 1 1.597 0.009 . 2 . . . . . 42 LYS HG3 . 51072 1 410 . 1 . 1 42 42 LYS HD2 H 1 1.692 0.013 . 1 . . . . . 42 LYS HD2 . 51072 1 411 . 1 . 1 42 42 LYS HD3 H 1 1.695 0.012 . 1 . . . . . 42 LYS HD3 . 51072 1 412 . 1 . 1 42 42 LYS HE2 H 1 3.027 0.007 . 1 . . . . . 42 LYS HE2 . 51072 1 413 . 1 . 1 42 42 LYS HE3 H 1 3.025 0.008 . 1 . . . . . 42 LYS HE3 . 51072 1 414 . 1 . 1 42 42 LYS C C 13 177.123 0.011 . 1 . . . . . 42 LYS C . 51072 1 415 . 1 . 1 42 42 LYS CA C 13 56.692 0.172 . 1 . . . . . 42 LYS CA . 51072 1 416 . 1 . 1 42 42 LYS CB C 13 33.339 0.094 . 1 . . . . . 42 LYS CB . 51072 1 417 . 1 . 1 42 42 LYS CG C 13 24.353 0.056 . 1 . . . . . 42 LYS CG . 51072 1 418 . 1 . 1 42 42 LYS CD C 13 29.237 0.039 . 1 . . . . . 42 LYS CD . 51072 1 419 . 1 . 1 42 42 LYS CE C 13 42.102 0.088 . 1 . . . . . 42 LYS CE . 51072 1 420 . 1 . 1 42 42 LYS N N 15 119.353 0.053 . 1 . . . . . 42 LYS N . 51072 1 421 . 1 . 1 43 43 GLU H H 1 9.098 0.003 . 1 . . . . . 43 GLU H . 51072 1 422 . 1 . 1 43 43 GLU HA H 1 3.796 0.011 . 1 . . . . . 43 GLU HA . 51072 1 423 . 1 . 1 43 43 GLU HB2 H 1 1.870 0.019 . 2 . . . . . 43 GLU HB2 . 51072 1 424 . 1 . 1 43 43 GLU HB3 H 1 1.811 0.014 . 2 . . . . . 43 GLU HB3 . 51072 1 425 . 1 . 1 43 43 GLU HG2 H 1 2.207 0.014 . 2 . . . . . 43 GLU HG2 . 51072 1 426 . 1 . 1 43 43 GLU HG3 H 1 2.164 0.023 . 2 . . . . . 43 GLU HG3 . 51072 1 427 . 1 . 1 43 43 GLU C C 13 176.633 0.001 . 1 . . . . . 43 GLU C . 51072 1 428 . 1 . 1 43 43 GLU CA C 13 57.262 0.142 . 1 . . . . . 43 GLU CA . 51072 1 429 . 1 . 1 43 43 GLU CB C 13 28.987 0.170 . 1 . . . . . 43 GLU CB . 51072 1 430 . 1 . 1 43 43 GLU CG C 13 35.262 0.148 . 1 . . . . . 43 GLU CG . 51072 1 431 . 1 . 1 43 43 GLU N N 15 126.107 0.046 . 1 . . . . . 43 GLU N . 51072 1 432 . 1 . 1 44 44 GLY H H 1 8.582 0.007 . 1 . . . . . 44 GLY H . 51072 1 433 . 1 . 1 44 44 GLY HA2 H 1 4.275 0.015 . 2 . . . . . 44 GLY HA2 . 51072 1 434 . 1 . 1 44 44 GLY HA3 H 1 3.418 0.016 . 2 . . . . . 44 GLY HA3 . 51072 1 435 . 1 . 1 44 44 GLY C C 13 174.141 0.003 . 1 . . . . . 44 GLY C . 51072 1 436 . 1 . 1 44 44 GLY CA C 13 44.940 0.132 . 1 . . . . . 44 GLY CA . 51072 1 437 . 1 . 1 44 44 GLY N N 15 112.711 0.055 . 1 . . . . . 44 GLY N . 51072 1 438 . 1 . 1 45 45 THR H H 1 7.609 0.008 . 1 . . . . . 45 THR H . 51072 1 439 . 1 . 1 45 45 THR HA H 1 4.128 0.012 . 1 . . . . . 45 THR HA . 51072 1 440 . 1 . 1 45 45 THR HB H 1 3.724 0.023 . 1 . . . . . 45 THR HB . 51072 1 441 . 1 . 1 45 45 THR HG21 H 1 1.347 0.011 . 1 . . . . . 45 THR HG21 . 51072 1 442 . 1 . 1 45 45 THR HG22 H 1 1.347 0.011 . 1 . . . . . 45 THR HG22 . 51072 1 443 . 1 . 1 45 45 THR HG23 H 1 1.347 0.011 . 1 . . . . . 45 THR HG23 . 51072 1 444 . 1 . 1 45 45 THR C C 13 174.200 0.000 . 1 . . . . . 45 THR C . 51072 1 445 . 1 . 1 45 45 THR CA C 13 63.838 0.128 . 1 . . . . . 45 THR CA . 51072 1 446 . 1 . 1 45 45 THR CB C 13 69.874 0.168 . 1 . . . . . 45 THR CB . 51072 1 447 . 1 . 1 45 45 THR CG2 C 13 21.615 0.160 . 1 . . . . . 45 THR CG2 . 51072 1 448 . 1 . 1 45 45 THR N N 15 117.985 0.170 . 1 . . . . . 45 THR N . 51072 1 449 . 1 . 1 46 46 VAL H H 1 9.109 0.009 . 1 . . . . . 46 VAL H . 51072 1 450 . 1 . 1 46 46 VAL HA H 1 3.920 0.011 . 1 . . . . . 46 VAL HA . 51072 1 451 . 1 . 1 46 46 VAL HB H 1 1.960 0.012 . 1 . . . . . 46 VAL HB . 51072 1 452 . 1 . 1 46 46 VAL HG11 H 1 1.033 0.005 . 2 . . . . . 46 VAL HG11 . 51072 1 453 . 1 . 1 46 46 VAL HG12 H 1 1.033 0.005 . 2 . . . . . 46 VAL HG12 . 51072 1 454 . 1 . 1 46 46 VAL HG13 H 1 1.033 0.005 . 2 . . . . . 46 VAL HG13 . 51072 1 455 . 1 . 1 46 46 VAL HG21 H 1 0.781 0.004 . 2 . . . . . 46 VAL HG21 . 51072 1 456 . 1 . 1 46 46 VAL HG22 H 1 0.781 0.004 . 2 . . . . . 46 VAL HG22 . 51072 1 457 . 1 . 1 46 46 VAL HG23 H 1 0.781 0.004 . 2 . . . . . 46 VAL HG23 . 51072 1 458 . 1 . 1 46 46 VAL C C 13 175.322 0.002 . 1 . . . . . 46 VAL C . 51072 1 459 . 1 . 1 46 46 VAL CA C 13 64.649 0.179 . 1 . . . . . 46 VAL CA . 51072 1 460 . 1 . 1 46 46 VAL CB C 13 31.628 0.150 . 1 . . . . . 46 VAL CB . 51072 1 461 . 1 . 1 46 46 VAL CG1 C 13 22.541 0.213 . 2 . . . . . 46 VAL CG1 . 51072 1 462 . 1 . 1 46 46 VAL CG2 C 13 20.684 0.008 . 2 . . . . . 46 VAL CG2 . 51072 1 463 . 1 . 1 46 46 VAL N N 15 129.887 0.043 . 1 . . . . . 46 VAL N . 51072 1 464 . 1 . 1 47 47 CYS H H 1 9.234 0.013 . 1 . . . . . 47 CYS H . 51072 1 465 . 1 . 1 47 47 CYS HA H 1 5.047 0.017 . 1 . . . . . 47 CYS HA . 51072 1 466 . 1 . 1 47 47 CYS HB2 H 1 2.990 0.022 . 2 . . . . . 47 CYS HB2 . 51072 1 467 . 1 . 1 47 47 CYS HB3 H 1 3.014 0.018 . 2 . . . . . 47 CYS HB3 . 51072 1 468 . 1 . 1 47 47 CYS C C 13 173.833 0.015 . 1 . . . . . 47 CYS C . 51072 1 469 . 1 . 1 47 47 CYS CA C 13 54.337 0.364 . 1 . . . . . 47 CYS CA . 51072 1 470 . 1 . 1 47 47 CYS CB C 13 43.702 0.115 . 1 . . . . . 47 CYS CB . 51072 1 471 . 1 . 1 47 47 CYS N N 15 123.267 0.126 . 1 . . . . . 47 CYS N . 51072 1 472 . 1 . 1 48 48 ARG H H 1 7.417 0.005 . 1 . . . . . 48 ARG H . 51072 1 473 . 1 . 1 48 48 ARG HA H 1 4.278 0.014 . 1 . . . . . 48 ARG HA . 51072 1 474 . 1 . 1 48 48 ARG HB2 H 1 1.855 0.020 . 2 . . . . . 48 ARG HB2 . 51072 1 475 . 1 . 1 48 48 ARG HB3 H 1 1.923 0.013 . 2 . . . . . 48 ARG HB3 . 51072 1 476 . 1 . 1 48 48 ARG HG2 H 1 1.598 0.012 . 2 . . . . . 48 ARG HG2 . 51072 1 477 . 1 . 1 48 48 ARG HG3 H 1 1.700 0.010 . 2 . . . . . 48 ARG HG3 . 51072 1 478 . 1 . 1 48 48 ARG HD2 H 1 3.155 0.012 . 2 . . . . . 48 ARG HD2 . 51072 1 479 . 1 . 1 48 48 ARG HD3 H 1 3.032 0.000 . 2 . . . . . 48 ARG HD3 . 51072 1 480 . 1 . 1 48 48 ARG C C 13 174.054 0.012 . 1 . . . . . 48 ARG C . 51072 1 481 . 1 . 1 48 48 ARG CA C 13 57.519 0.140 . 1 . . . . . 48 ARG CA . 51072 1 482 . 1 . 1 48 48 ARG CB C 13 32.598 0.059 . 1 . . . . . 48 ARG CB . 51072 1 483 . 1 . 1 48 48 ARG CG C 13 28.389 0.107 . 1 . . . . . 48 ARG CG . 51072 1 484 . 1 . 1 48 48 ARG CD C 13 42.283 0.101 . 1 . . . . . 48 ARG CD . 51072 1 485 . 1 . 1 48 48 ARG N N 15 123.415 0.081 . 1 . . . . . 48 ARG N . 51072 1 486 . 1 . 1 49 49 ARG H H 1 8.577 0.013 . 1 . . . . . 49 ARG H . 51072 1 487 . 1 . 1 49 49 ARG HA H 1 4.404 0.011 . 1 . . . . . 49 ARG HA . 51072 1 488 . 1 . 1 49 49 ARG HB2 H 1 1.763 0.011 . 2 . . . . . 49 ARG HB2 . 51072 1 489 . 1 . 1 49 49 ARG HB3 H 1 1.619 0.017 . 2 . . . . . 49 ARG HB3 . 51072 1 490 . 1 . 1 49 49 ARG HG2 H 1 1.556 0.013 . 2 . . . . . 49 ARG HG2 . 51072 1 491 . 1 . 1 49 49 ARG HG3 H 1 1.609 0.025 . 2 . . . . . 49 ARG HG3 . 51072 1 492 . 1 . 1 49 49 ARG HD2 H 1 3.118 0.020 . 2 . . . . . 49 ARG HD2 . 51072 1 493 . 1 . 1 49 49 ARG HD3 H 1 3.171 0.014 . 2 . . . . . 49 ARG HD3 . 51072 1 494 . 1 . 1 49 49 ARG C C 13 176.140 0.001 . 1 . . . . . 49 ARG C . 51072 1 495 . 1 . 1 49 49 ARG CA C 13 54.751 0.176 . 1 . . . . . 49 ARG CA . 51072 1 496 . 1 . 1 49 49 ARG CB C 13 30.425 0.151 . 1 . . . . . 49 ARG CB . 51072 1 497 . 1 . 1 49 49 ARG CG C 13 27.077 0.134 . 1 . . . . . 49 ARG CG . 51072 1 498 . 1 . 1 49 49 ARG CD C 13 43.166 0.120 . 1 . . . . . 49 ARG CD . 51072 1 499 . 1 . 1 49 49 ARG N N 15 126.855 0.051 . 1 . . . . . 49 ARG N . 51072 1 500 . 1 . 1 50 50 ALA H H 1 9.140 0.009 . 1 . . . . . 50 ALA H . 51072 1 501 . 1 . 1 50 50 ALA HA H 1 4.093 0.007 . 1 . . . . . 50 ALA HA . 51072 1 502 . 1 . 1 50 50 ALA HB1 H 1 1.191 0.008 . 1 . . . . . 50 ALA HB1 . 51072 1 503 . 1 . 1 50 50 ALA HB2 H 1 1.191 0.008 . 1 . . . . . 50 ALA HB2 . 51072 1 504 . 1 . 1 50 50 ALA HB3 H 1 1.191 0.008 . 1 . . . . . 50 ALA HB3 . 51072 1 505 . 1 . 1 50 50 ALA C C 13 177.336 0.009 . 1 . . . . . 50 ALA C . 51072 1 506 . 1 . 1 50 50 ALA CA C 13 52.369 0.146 . 1 . . . . . 50 ALA CA . 51072 1 507 . 1 . 1 50 50 ALA CB C 13 20.420 0.135 . 1 . . . . . 50 ALA CB . 51072 1 508 . 1 . 1 50 50 ALA N N 15 128.559 0.051 . 1 . . . . . 50 ALA N . 51072 1 509 . 1 . 1 51 51 ARG H H 1 8.480 0.007 . 1 . . . . . 51 ARG H . 51072 1 510 . 1 . 1 51 51 ARG HA H 1 4.413 0.010 . 1 . . . . . 51 ARG HA . 51072 1 511 . 1 . 1 51 51 ARG HB2 H 1 1.836 0.013 . 2 . . . . . 51 ARG HB2 . 51072 1 512 . 1 . 1 51 51 ARG HB3 H 1 1.743 0.009 . 2 . . . . . 51 ARG HB3 . 51072 1 513 . 1 . 1 51 51 ARG HG2 H 1 1.614 0.020 . 2 . . . . . 51 ARG HG2 . 51072 1 514 . 1 . 1 51 51 ARG HG3 H 1 1.574 0.029 . 2 . . . . . 51 ARG HG3 . 51072 1 515 . 1 . 1 51 51 ARG HD2 H 1 3.176 0.007 . 1 . . . . . 51 ARG HD2 . 51072 1 516 . 1 . 1 51 51 ARG HD3 H 1 3.177 0.007 . 1 . . . . . 51 ARG HD3 . 51072 1 517 . 1 . 1 51 51 ARG C C 13 176.557 0.003 . 1 . . . . . 51 ARG C . 51072 1 518 . 1 . 1 51 51 ARG CA C 13 55.407 0.215 . 1 . . . . . 51 ARG CA . 51072 1 519 . 1 . 1 51 51 ARG CB C 13 31.238 0.112 . 1 . . . . . 51 ARG CB . 51072 1 520 . 1 . 1 51 51 ARG CG C 13 26.891 0.138 . 1 . . . . . 51 ARG CG . 51072 1 521 . 1 . 1 51 51 ARG CD C 13 43.332 0.032 . 1 . . . . . 51 ARG CD . 51072 1 522 . 1 . 1 51 51 ARG N N 15 120.646 0.054 . 1 . . . . . 51 ARG N . 51072 1 523 . 1 . 1 52 52 GLY H H 1 8.525 0.012 . 1 . . . . . 52 GLY H . 51072 1 524 . 1 . 1 52 52 GLY HA2 H 1 3.935 0.011 . 2 . . . . . 52 GLY HA2 . 51072 1 525 . 1 . 1 52 52 GLY HA3 H 1 3.792 0.016 . 2 . . . . . 52 GLY HA3 . 51072 1 526 . 1 . 1 52 52 GLY C C 13 174.300 0.002 . 1 . . . . . 52 GLY C . 51072 1 527 . 1 . 1 52 52 GLY CA C 13 46.304 0.127 . 1 . . . . . 52 GLY CA . 51072 1 528 . 1 . 1 52 52 GLY N N 15 110.992 0.067 . 1 . . . . . 52 GLY N . 51072 1 529 . 1 . 1 53 53 ASP H H 1 8.457 0.015 . 1 . . . . . 53 ASP H . 51072 1 530 . 1 . 1 53 53 ASP HA H 1 4.671 0.023 . 1 . . . . . 53 ASP HA . 51072 1 531 . 1 . 1 53 53 ASP HB2 H 1 2.777 0.009 . 2 . . . . . 53 ASP HB2 . 51072 1 532 . 1 . 1 53 53 ASP HB3 H 1 2.632 0.023 . 2 . . . . . 53 ASP HB3 . 51072 1 533 . 1 . 1 53 53 ASP C C 13 175.387 0.002 . 1 . . . . . 53 ASP C . 51072 1 534 . 1 . 1 53 53 ASP CA C 13 53.927 0.231 . 1 . . . . . 53 ASP CA . 51072 1 535 . 1 . 1 53 53 ASP CB C 13 40.637 0.231 . 1 . . . . . 53 ASP CB . 51072 1 536 . 1 . 1 53 53 ASP N N 15 123.339 0.051 . 1 . . . . . 53 ASP N . 51072 1 537 . 1 . 1 54 54 ASP H H 1 8.083 0.012 . 1 . . . . . 54 ASP H . 51072 1 538 . 1 . 1 54 54 ASP HA H 1 4.624 0.016 . 1 . . . . . 54 ASP HA . 51072 1 539 . 1 . 1 54 54 ASP HB2 H 1 2.770 0.015 . 1 . . . . . 54 ASP HB2 . 51072 1 540 . 1 . 1 54 54 ASP HB3 H 1 2.764 0.012 . 1 . . . . . 54 ASP HB3 . 51072 1 541 . 1 . 1 54 54 ASP C C 13 174.971 0.000 . 1 . . . . . 54 ASP C . 51072 1 542 . 1 . 1 54 54 ASP CA C 13 53.980 0.143 . 1 . . . . . 54 ASP CA . 51072 1 543 . 1 . 1 54 54 ASP CB C 13 41.591 0.170 . 1 . . . . . 54 ASP CB . 51072 1 544 . 1 . 1 54 54 ASP N N 15 119.253 0.067 . 1 . . . . . 54 ASP N . 51072 1 545 . 1 . 1 55 55 MET H H 1 8.360 0.015 . 1 . . . . . 55 MET H . 51072 1 546 . 1 . 1 55 55 MET HA H 1 4.533 0.014 . 1 . . . . . 55 MET HA . 51072 1 547 . 1 . 1 55 55 MET HB2 H 1 1.872 0.010 . 2 . . . . . 55 MET HB2 . 51072 1 548 . 1 . 1 55 55 MET HB3 H 1 2.060 0.037 . 2 . . . . . 55 MET HB3 . 51072 1 549 . 1 . 1 55 55 MET HG2 H 1 2.554 0.019 . 2 . . . . . 55 MET HG2 . 51072 1 550 . 1 . 1 55 55 MET HG3 H 1 2.493 0.015 . 2 . . . . . 55 MET HG3 . 51072 1 551 . 1 . 1 55 55 MET HE1 H 1 2.035 0.006 . 1 . . . . . 55 MET HE1 . 51072 1 552 . 1 . 1 55 55 MET HE2 H 1 2.035 0.006 . 1 . . . . . 55 MET HE2 . 51072 1 553 . 1 . 1 55 55 MET HE3 H 1 2.035 0.006 . 1 . . . . . 55 MET HE3 . 51072 1 554 . 1 . 1 55 55 MET C C 13 175.557 0.001 . 1 . . . . . 55 MET C . 51072 1 555 . 1 . 1 55 55 MET CA C 13 54.776 0.166 . 1 . . . . . 55 MET CA . 51072 1 556 . 1 . 1 55 55 MET CB C 13 34.255 0.135 . 1 . . . . . 55 MET CB . 51072 1 557 . 1 . 1 55 55 MET CG C 13 32.296 0.144 . 1 . . . . . 55 MET CG . 51072 1 558 . 1 . 1 55 55 MET CE C 13 17.290 0.039 . 1 . . . . . 55 MET CE . 51072 1 559 . 1 . 1 55 55 MET N N 15 118.722 0.141 . 1 . . . . . 55 MET N . 51072 1 560 . 1 . 1 56 56 ASP H H 1 8.177 0.012 . 1 . . . . . 56 ASP H . 51072 1 561 . 1 . 1 56 56 ASP HA H 1 4.523 0.014 . 1 . . . . . 56 ASP HA . 51072 1 562 . 1 . 1 56 56 ASP HB2 H 1 2.422 0.019 . 2 . . . . . 56 ASP HB2 . 51072 1 563 . 1 . 1 56 56 ASP HB3 H 1 2.223 0.011 . 2 . . . . . 56 ASP HB3 . 51072 1 564 . 1 . 1 56 56 ASP C C 13 174.039 0.009 . 1 . . . . . 56 ASP C . 51072 1 565 . 1 . 1 56 56 ASP CA C 13 54.813 0.174 . 1 . . . . . 56 ASP CA . 51072 1 566 . 1 . 1 56 56 ASP CB C 13 41.856 0.163 . 1 . . . . . 56 ASP CB . 51072 1 567 . 1 . 1 56 56 ASP N N 15 122.343 0.042 . 1 . . . . . 56 ASP N . 51072 1 568 . 1 . 1 57 57 ASP H H 1 8.207 0.012 . 1 . . . . . 57 ASP H . 51072 1 569 . 1 . 1 57 57 ASP HA H 1 5.029 0.010 . 1 . . . . . 57 ASP HA . 51072 1 570 . 1 . 1 57 57 ASP HB2 H 1 2.893 0.010 . 2 . . . . . 57 ASP HB2 . 51072 1 571 . 1 . 1 57 57 ASP HB3 H 1 2.335 0.009 . 2 . . . . . 57 ASP HB3 . 51072 1 572 . 1 . 1 57 57 ASP C C 13 175.689 0.006 . 1 . . . . . 57 ASP C . 51072 1 573 . 1 . 1 57 57 ASP CA C 13 53.608 0.178 . 1 . . . . . 57 ASP CA . 51072 1 574 . 1 . 1 57 57 ASP CB C 13 44.875 0.146 . 1 . . . . . 57 ASP CB . 51072 1 575 . 1 . 1 57 57 ASP N N 15 117.088 0.046 . 1 . . . . . 57 ASP N . 51072 1 576 . 1 . 1 58 58 TYR H H 1 8.678 0.009 . 1 . . . . . 58 TYR H . 51072 1 577 . 1 . 1 58 58 TYR HA H 1 5.287 0.009 . 1 . . . . . 58 TYR HA . 51072 1 578 . 1 . 1 58 58 TYR HB2 H 1 2.662 0.014 . 2 . . . . . 58 TYR HB2 . 51072 1 579 . 1 . 1 58 58 TYR HB3 H 1 2.591 0.019 . 2 . . . . . 58 TYR HB3 . 51072 1 580 . 1 . 1 58 58 TYR HD1 H 1 6.919 0.006 . 1 . . . . . 58 TYR HD1 . 51072 1 581 . 1 . 1 58 58 TYR HD2 H 1 6.919 0.006 . 1 . . . . . 58 TYR HD2 . 51072 1 582 . 1 . 1 58 58 TYR HE1 H 1 6.775 0.013 . 1 . . . . . 58 TYR HE1 . 51072 1 583 . 1 . 1 58 58 TYR HE2 H 1 6.775 0.013 . 1 . . . . . 58 TYR HE2 . 51072 1 584 . 1 . 1 58 58 TYR C C 13 176.289 0.010 . 1 . . . . . 58 TYR C . 51072 1 585 . 1 . 1 58 58 TYR CA C 13 56.132 0.138 . 1 . . . . . 58 TYR CA . 51072 1 586 . 1 . 1 58 58 TYR CB C 13 42.632 0.226 . 1 . . . . . 58 TYR CB . 51072 1 587 . 1 . 1 58 58 TYR CD1 C 13 133.415 0.041 . 1 . . . . . 58 TYR CD1 . 51072 1 588 . 1 . 1 58 58 TYR CD2 C 13 133.415 0.041 . 1 . . . . . 58 TYR CD2 . 51072 1 589 . 1 . 1 58 58 TYR CE1 C 13 118.538 0.000 . 1 . . . . . 58 TYR CE1 . 51072 1 590 . 1 . 1 58 58 TYR CE2 C 13 118.538 0.000 . 1 . . . . . 58 TYR CE2 . 51072 1 591 . 1 . 1 58 58 TYR N N 15 118.980 0.055 . 1 . . . . . 58 TYR N . 51072 1 592 . 1 . 1 59 59 CYS H H 1 9.357 0.018 . 1 . . . . . 59 CYS H . 51072 1 593 . 1 . 1 59 59 CYS HA H 1 4.621 0.016 . 1 . . . . . 59 CYS HA . 51072 1 594 . 1 . 1 59 59 CYS HB2 H 1 2.522 0.016 . 2 . . . . . 59 CYS HB2 . 51072 1 595 . 1 . 1 59 59 CYS HB3 H 1 3.266 0.007 . 2 . . . . . 59 CYS HB3 . 51072 1 596 . 1 . 1 59 59 CYS C C 13 176.648 0.006 . 1 . . . . . 59 CYS C . 51072 1 597 . 1 . 1 59 59 CYS CA C 13 53.916 0.138 . 1 . . . . . 59 CYS CA . 51072 1 598 . 1 . 1 59 59 CYS CB C 13 37.652 0.098 . 1 . . . . . 59 CYS CB . 51072 1 599 . 1 . 1 59 59 CYS N N 15 120.481 0.070 . 1 . . . . . 59 CYS N . 51072 1 600 . 1 . 1 60 60 ASN H H 1 9.713 0.004 . 1 . . . . . 60 ASN H . 51072 1 601 . 1 . 1 60 60 ASN HA H 1 4.912 0.024 . 1 . . . . . 60 ASN HA . 51072 1 602 . 1 . 1 60 60 ASN HB2 H 1 3.313 0.010 . 2 . . . . . 60 ASN HB2 . 51072 1 603 . 1 . 1 60 60 ASN HB3 H 1 2.840 0.014 . 2 . . . . . 60 ASN HB3 . 51072 1 604 . 1 . 1 60 60 ASN HD21 H 1 7.715 0.004 . 1 . . . . . 60 ASN HD21 . 51072 1 605 . 1 . 1 60 60 ASN HD22 H 1 6.653 0.006 . 1 . . . . . 60 ASN HD22 . 51072 1 606 . 1 . 1 60 60 ASN C C 13 177.068 0.006 . 1 . . . . . 60 ASN C . 51072 1 607 . 1 . 1 60 60 ASN CA C 13 52.091 0.169 . 1 . . . . . 60 ASN CA . 51072 1 608 . 1 . 1 60 60 ASN CB C 13 39.039 0.243 . 1 . . . . . 60 ASN CB . 51072 1 609 . 1 . 1 60 60 ASN N N 15 119.722 0.047 . 1 . . . . . 60 ASN N . 51072 1 610 . 1 . 1 60 60 ASN ND2 N 15 110.065 0.001 . 1 . . . . . 60 ASN ND2 . 51072 1 611 . 1 . 1 61 61 GLY H H 1 8.419 0.011 . 1 . . . . . 61 GLY H . 51072 1 612 . 1 . 1 61 61 GLY HA2 H 1 4.321 0.012 . 1 . . . . . 61 GLY HA2 . 51072 1 613 . 1 . 1 61 61 GLY HA3 H 1 4.314 0.017 . 1 . . . . . 61 GLY HA3 . 51072 1 614 . 1 . 1 61 61 GLY C C 13 174.514 0.015 . 1 . . . . . 61 GLY C . 51072 1 615 . 1 . 1 61 61 GLY CA C 13 46.174 0.111 . 1 . . . . . 61 GLY CA . 51072 1 616 . 1 . 1 61 61 GLY N N 15 109.855 0.063 . 1 . . . . . 61 GLY N . 51072 1 617 . 1 . 1 62 62 ILE H H 1 7.614 0.008 . 1 . . . . . 62 ILE H . 51072 1 618 . 1 . 1 62 62 ILE HA H 1 4.178 0.010 . 1 . . . . . 62 ILE HA . 51072 1 619 . 1 . 1 62 62 ILE HB H 1 1.987 0.010 . 1 . . . . . 62 ILE HB . 51072 1 620 . 1 . 1 62 62 ILE HG12 H 1 0.902 0.007 . 2 . . . . . 62 ILE HG12 . 51072 1 621 . 1 . 1 62 62 ILE HG13 H 1 0.554 0.017 . 2 . . . . . 62 ILE HG13 . 51072 1 622 . 1 . 1 62 62 ILE HG21 H 1 0.775 0.011 . 1 . . . . . 62 ILE HG21 . 51072 1 623 . 1 . 1 62 62 ILE HG22 H 1 0.775 0.011 . 1 . . . . . 62 ILE HG22 . 51072 1 624 . 1 . 1 62 62 ILE HG23 H 1 0.775 0.011 . 1 . . . . . 62 ILE HG23 . 51072 1 625 . 1 . 1 62 62 ILE HD11 H 1 0.751 0.009 . 1 . . . . . 62 ILE HD11 . 51072 1 626 . 1 . 1 62 62 ILE HD12 H 1 0.751 0.009 . 1 . . . . . 62 ILE HD12 . 51072 1 627 . 1 . 1 62 62 ILE HD13 H 1 0.751 0.009 . 1 . . . . . 62 ILE HD13 . 51072 1 628 . 1 . 1 62 62 ILE C C 13 173.375 0.003 . 1 . . . . . 62 ILE C . 51072 1 629 . 1 . 1 62 62 ILE CA C 13 60.320 0.155 . 1 . . . . . 62 ILE CA . 51072 1 630 . 1 . 1 62 62 ILE CB C 13 40.239 0.126 . 1 . . . . . 62 ILE CB . 51072 1 631 . 1 . 1 62 62 ILE CG1 C 13 26.721 0.141 . 1 . . . . . 62 ILE CG1 . 51072 1 632 . 1 . 1 62 62 ILE CG2 C 13 17.979 0.129 . 1 . . . . . 62 ILE CG2 . 51072 1 633 . 1 . 1 62 62 ILE CD1 C 13 14.389 0.083 . 1 . . . . . 62 ILE CD1 . 51072 1 634 . 1 . 1 62 62 ILE N N 15 110.893 0.047 . 1 . . . . . 62 ILE N . 51072 1 635 . 1 . 1 63 63 SER H H 1 6.904 0.014 . 1 . . . . . 63 SER H . 51072 1 636 . 1 . 1 63 63 SER HA H 1 3.974 0.016 . 1 . . . . . 63 SER HA . 51072 1 637 . 1 . 1 63 63 SER HB2 H 1 3.762 0.017 . 2 . . . . . 63 SER HB2 . 51072 1 638 . 1 . 1 63 63 SER HB3 H 1 3.689 0.014 . 2 . . . . . 63 SER HB3 . 51072 1 639 . 1 . 1 63 63 SER C C 13 173.020 0.006 . 1 . . . . . 63 SER C . 51072 1 640 . 1 . 1 63 63 SER CA C 13 57.169 0.251 . 1 . . . . . 63 SER CA . 51072 1 641 . 1 . 1 63 63 SER CB C 13 65.007 0.207 . 1 . . . . . 63 SER CB . 51072 1 642 . 1 . 1 63 63 SER N N 15 113.890 0.042 . 1 . . . . . 63 SER N . 51072 1 643 . 1 . 1 64 64 ALA H H 1 8.899 0.016 . 1 . . . . . 64 ALA H . 51072 1 644 . 1 . 1 64 64 ALA HA H 1 4.242 0.012 . 1 . . . . . 64 ALA HA . 51072 1 645 . 1 . 1 64 64 ALA HB1 H 1 1.773 0.008 . 1 . . . . . 64 ALA HB1 . 51072 1 646 . 1 . 1 64 64 ALA HB2 H 1 1.773 0.008 . 1 . . . . . 64 ALA HB2 . 51072 1 647 . 1 . 1 64 64 ALA HB3 H 1 1.773 0.008 . 1 . . . . . 64 ALA HB3 . 51072 1 648 . 1 . 1 64 64 ALA C C 13 177.479 0.005 . 1 . . . . . 64 ALA C . 51072 1 649 . 1 . 1 64 64 ALA CA C 13 53.313 0.168 . 1 . . . . . 64 ALA CA . 51072 1 650 . 1 . 1 64 64 ALA CB C 13 21.027 0.158 . 1 . . . . . 64 ALA CB . 51072 1 651 . 1 . 1 64 64 ALA N N 15 123.715 0.109 . 1 . . . . . 64 ALA N . 51072 1 652 . 1 . 1 65 65 GLY H H 1 7.702 0.013 . 1 . . . . . 65 GLY H . 51072 1 653 . 1 . 1 65 65 GLY HA2 H 1 4.374 0.009 . 2 . . . . . 65 GLY HA2 . 51072 1 654 . 1 . 1 65 65 GLY HA3 H 1 3.546 0.025 . 2 . . . . . 65 GLY HA3 . 51072 1 655 . 1 . 1 65 65 GLY C C 13 170.814 0.004 . 1 . . . . . 65 GLY C . 51072 1 656 . 1 . 1 65 65 GLY CA C 13 43.662 0.165 . 1 . . . . . 65 GLY CA . 51072 1 657 . 1 . 1 65 65 GLY N N 15 105.678 0.051 . 1 . . . . . 65 GLY N . 51072 1 658 . 1 . 1 66 66 CYS H H 1 8.605 0.014 . 1 . . . . . 66 CYS H . 51072 1 659 . 1 . 1 66 66 CYS HA H 1 5.454 0.010 . 1 . . . . . 66 CYS HA . 51072 1 660 . 1 . 1 66 66 CYS HB2 H 1 2.914 0.010 . 2 . . . . . 66 CYS HB2 . 51072 1 661 . 1 . 1 66 66 CYS HB3 H 1 2.608 0.007 . 2 . . . . . 66 CYS HB3 . 51072 1 662 . 1 . 1 66 66 CYS CA C 13 51.377 0.169 . 1 . . . . . 66 CYS CA . 51072 1 663 . 1 . 1 66 66 CYS CB C 13 40.145 0.084 . 1 . . . . . 66 CYS CB . 51072 1 664 . 1 . 1 66 66 CYS N N 15 118.137 0.088 . 1 . . . . . 66 CYS N . 51072 1 665 . 1 . 1 67 67 PRO HA H 1 4.314 0.012 . 1 . . . . . 67 PRO HA . 51072 1 666 . 1 . 1 67 67 PRO HB2 H 1 2.146 0.014 . 2 . . . . . 67 PRO HB2 . 51072 1 667 . 1 . 1 67 67 PRO HB3 H 1 1.882 0.018 . 2 . . . . . 67 PRO HB3 . 51072 1 668 . 1 . 1 67 67 PRO HG2 H 1 2.061 0.010 . 1 . . . . . 67 PRO HG2 . 51072 1 669 . 1 . 1 67 67 PRO HG3 H 1 2.066 0.024 . 1 . . . . . 67 PRO HG3 . 51072 1 670 . 1 . 1 67 67 PRO HD2 H 1 3.878 0.029 . 2 . . . . . 67 PRO HD2 . 51072 1 671 . 1 . 1 67 67 PRO HD3 H 1 3.710 0.018 . 2 . . . . . 67 PRO HD3 . 51072 1 672 . 1 . 1 67 67 PRO C C 13 175.556 0.000 . 1 . . . . . 67 PRO C . 51072 1 673 . 1 . 1 67 67 PRO CA C 13 62.734 0.140 . 1 . . . . . 67 PRO CA . 51072 1 674 . 1 . 1 67 67 PRO CB C 13 32.240 0.154 . 1 . . . . . 67 PRO CB . 51072 1 675 . 1 . 1 67 67 PRO CG C 13 26.988 0.198 . 1 . . . . . 67 PRO CG . 51072 1 676 . 1 . 1 67 67 PRO CD C 13 51.244 0.176 . 1 . . . . . 67 PRO CD . 51072 1 677 . 1 . 1 68 68 ARG H H 1 8.269 0.013 . 1 . . . . . 68 ARG H . 51072 1 678 . 1 . 1 68 68 ARG HA H 1 4.169 0.007 . 1 . . . . . 68 ARG HA . 51072 1 679 . 1 . 1 68 68 ARG HB2 H 1 1.624 0.010 . 2 . . . . . 68 ARG HB2 . 51072 1 680 . 1 . 1 68 68 ARG HB3 H 1 1.667 0.014 . 2 . . . . . 68 ARG HB3 . 51072 1 681 . 1 . 1 68 68 ARG HG2 H 1 1.546 0.007 . 2 . . . . . 68 ARG HG2 . 51072 1 682 . 1 . 1 68 68 ARG HG3 H 1 1.607 0.022 . 2 . . . . . 68 ARG HG3 . 51072 1 683 . 1 . 1 68 68 ARG HD2 H 1 3.103 0.006 . 2 . . . . . 68 ARG HD2 . 51072 1 684 . 1 . 1 68 68 ARG HD3 H 1 3.145 0.021 . 2 . . . . . 68 ARG HD3 . 51072 1 685 . 1 . 1 68 68 ARG C C 13 176.719 0.003 . 1 . . . . . 68 ARG C . 51072 1 686 . 1 . 1 68 68 ARG CA C 13 55.477 0.108 . 1 . . . . . 68 ARG CA . 51072 1 687 . 1 . 1 68 68 ARG CB C 13 30.450 0.035 . 1 . . . . . 68 ARG CB . 51072 1 688 . 1 . 1 68 68 ARG CG C 13 27.091 0.153 . 1 . . . . . 68 ARG CG . 51072 1 689 . 1 . 1 68 68 ARG CD C 13 43.027 0.177 . 1 . . . . . 68 ARG CD . 51072 1 690 . 1 . 1 68 68 ARG N N 15 121.238 0.045 . 1 . . . . . 68 ARG N . 51072 1 691 . 1 . 1 69 69 ASN H H 1 9.018 0.003 . 1 . . . . . 69 ASN H . 51072 1 692 . 1 . 1 69 69 ASN HA H 1 4.806 0.013 . 1 . . . . . 69 ASN HA . 51072 1 693 . 1 . 1 69 69 ASN HB2 H 1 2.786 0.007 . 2 . . . . . 69 ASN HB2 . 51072 1 694 . 1 . 1 69 69 ASN HB3 H 1 3.154 0.005 . 2 . . . . . 69 ASN HB3 . 51072 1 695 . 1 . 1 69 69 ASN HD21 H 1 8.172 0.003 . 1 . . . . . 69 ASN HD21 . 51072 1 696 . 1 . 1 69 69 ASN HD22 H 1 7.215 0.002 . 1 . . . . . 69 ASN HD22 . 51072 1 697 . 1 . 1 69 69 ASN CA C 13 51.936 0.143 . 1 . . . . . 69 ASN CA . 51072 1 698 . 1 . 1 69 69 ASN CB C 13 39.072 0.051 . 1 . . . . . 69 ASN CB . 51072 1 699 . 1 . 1 69 69 ASN N N 15 127.663 0.079 . 1 . . . . . 69 ASN N . 51072 1 700 . 1 . 1 69 69 ASN ND2 N 15 113.876 0.042 . 1 . . . . . 69 ASN ND2 . 51072 1 701 . 1 . 1 70 70 PRO HA H 1 4.435 0.011 . 1 . . . . . 70 PRO HA . 51072 1 702 . 1 . 1 70 70 PRO HB2 H 1 2.140 0.014 . 2 . . . . . 70 PRO HB2 . 51072 1 703 . 1 . 1 70 70 PRO HB3 H 1 1.681 0.015 . 2 . . . . . 70 PRO HB3 . 51072 1 704 . 1 . 1 70 70 PRO HG2 H 1 1.601 0.023 . 2 . . . . . 70 PRO HG2 . 51072 1 705 . 1 . 1 70 70 PRO HG3 H 1 1.887 0.016 . 2 . . . . . 70 PRO HG3 . 51072 1 706 . 1 . 1 70 70 PRO HD2 H 1 3.819 0.017 . 2 . . . . . 70 PRO HD2 . 51072 1 707 . 1 . 1 70 70 PRO HD3 H 1 3.718 0.009 . 2 . . . . . 70 PRO HD3 . 51072 1 708 . 1 . 1 70 70 PRO C C 13 176.990 0.000 . 1 . . . . . 70 PRO C . 51072 1 709 . 1 . 1 70 70 PRO CA C 13 63.605 0.193 . 1 . . . . . 70 PRO CA . 51072 1 710 . 1 . 1 70 70 PRO CB C 13 31.908 0.306 . 1 . . . . . 70 PRO CB . 51072 1 711 . 1 . 1 70 70 PRO CG C 13 26.347 0.272 . 1 . . . . . 70 PRO CG . 51072 1 712 . 1 . 1 70 70 PRO CD C 13 50.828 0.157 . 1 . . . . . 70 PRO CD . 51072 1 713 . 1 . 1 71 71 PHE H H 1 8.452 0.007 . 1 . . . . . 71 PHE H . 51072 1 714 . 1 . 1 71 71 PHE HA H 1 4.538 0.010 . 1 . . . . . 71 PHE HA . 51072 1 715 . 1 . 1 71 71 PHE HB2 H 1 3.138 0.009 . 2 . . . . . 71 PHE HB2 . 51072 1 716 . 1 . 1 71 71 PHE HB3 H 1 2.981 0.010 . 2 . . . . . 71 PHE HB3 . 51072 1 717 . 1 . 1 71 71 PHE HD1 H 1 7.287 0.010 . 1 . . . . . 71 PHE HD1 . 51072 1 718 . 1 . 1 71 71 PHE HD2 H 1 7.287 0.010 . 1 . . . . . 71 PHE HD2 . 51072 1 719 . 1 . 1 71 71 PHE HE1 H 1 7.369 0.032 . 1 . . . . . 71 PHE HE1 . 51072 1 720 . 1 . 1 71 71 PHE HE2 H 1 7.369 0.032 . 1 . . . . . 71 PHE HE2 . 51072 1 721 . 1 . 1 71 71 PHE HZ H 1 7.344 0.005 . 1 . . . . . 71 PHE HZ . 51072 1 722 . 1 . 1 71 71 PHE C C 13 175.303 0.010 . 1 . . . . . 71 PHE C . 51072 1 723 . 1 . 1 71 71 PHE CA C 13 58.051 0.138 . 1 . . . . . 71 PHE CA . 51072 1 724 . 1 . 1 71 71 PHE CB C 13 38.813 0.209 . 1 . . . . . 71 PHE CB . 51072 1 725 . 1 . 1 71 71 PHE CD1 C 13 131.483 0.049 . 1 . . . . . 71 PHE CD1 . 51072 1 726 . 1 . 1 71 71 PHE CD2 C 13 131.483 0.049 . 1 . . . . . 71 PHE CD2 . 51072 1 727 . 1 . 1 71 71 PHE CE1 C 13 131.485 0.051 . 1 . . . . . 71 PHE CE1 . 51072 1 728 . 1 . 1 71 71 PHE CE2 C 13 131.485 0.051 . 1 . . . . . 71 PHE CE2 . 51072 1 729 . 1 . 1 71 71 PHE CZ C 13 129.869 0.062 . 1 . . . . . 71 PHE CZ . 51072 1 730 . 1 . 1 71 71 PHE N N 15 119.315 0.039 . 1 . . . . . 71 PHE N . 51072 1 731 . 1 . 1 72 72 HIS H H 1 7.815 0.004 . 1 . . . . . 72 HIS H . 51072 1 732 . 1 . 1 72 72 HIS HA H 1 4.560 0.028 . 1 . . . . . 72 HIS HA . 51072 1 733 . 1 . 1 72 72 HIS HB2 H 1 3.165 0.018 . 2 . . . . . 72 HIS HB2 . 51072 1 734 . 1 . 1 72 72 HIS HB3 H 1 3.215 0.020 . 2 . . . . . 72 HIS HB3 . 51072 1 735 . 1 . 1 72 72 HIS HD2 H 1 7.343 0.003 . 1 . . . . . 72 HIS HD2 . 51072 1 736 . 1 . 1 72 72 HIS HE1 H 1 8.551 0.000 . 1 . . . . . 72 HIS HE1 . 51072 1 737 . 1 . 1 72 72 HIS C C 13 173.032 0.004 . 1 . . . . . 72 HIS C . 51072 1 738 . 1 . 1 72 72 HIS CA C 13 55.146 0.175 . 1 . . . . . 72 HIS CA . 51072 1 739 . 1 . 1 72 72 HIS CB C 13 29.728 0.031 . 1 . . . . . 72 HIS CB . 51072 1 740 . 1 . 1 72 72 HIS CD2 C 13 120.917 0.169 . 1 . . . . . 72 HIS CD2 . 51072 1 741 . 1 . 1 72 72 HIS CE1 C 13 136.680 0.000 . 1 . . . . . 72 HIS CE1 . 51072 1 742 . 1 . 1 72 72 HIS N N 15 119.259 0.043 . 1 . . . . . 72 HIS N . 51072 1 743 . 1 . 1 73 73 ALA H H 1 8.290 0.021 . 1 . . . . . 73 ALA H . 51072 1 744 . 1 . 1 73 73 ALA HA H 1 4.073 0.005 . 1 . . . . . 73 ALA HA . 51072 1 745 . 1 . 1 73 73 ALA HB1 H 1 1.352 0.003 . 1 . . . . . 73 ALA HB1 . 51072 1 746 . 1 . 1 73 73 ALA HB2 H 1 1.352 0.003 . 1 . . . . . 73 ALA HB2 . 51072 1 747 . 1 . 1 73 73 ALA HB3 H 1 1.352 0.003 . 1 . . . . . 73 ALA HB3 . 51072 1 748 . 1 . 1 73 73 ALA C C 13 182.921 0.000 . 1 . . . . . 73 ALA C . 51072 1 749 . 1 . 1 73 73 ALA CA C 13 54.028 0.046 . 1 . . . . . 73 ALA CA . 51072 1 750 . 1 . 1 73 73 ALA CB C 13 19.688 0.034 . 1 . . . . . 73 ALA CB . 51072 1 751 . 1 . 1 73 73 ALA N N 15 131.587 0.083 . 1 . . . . . 73 ALA N . 51072 1 stop_ save_