data_34298 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34298 _Entry.Title ; Solution structure of Melampsora larici-populina MlpP4.1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-09 _Entry.Accession_date 2018-07-09 _Entry.Last_release_date 2018-08-15 _Entry.Original_release_date 2018-08-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34298 stop_ 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 P. Tsan P. . . . 34298 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 34298 'cysteine knot protein' . 34298 effector . 34298 'poplar rust' . 34298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 34298 '15N chemical shifts' 67 34298 '1H chemical shifts' 318 34298 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 . . 2018-08-16 . original BMRB . 34298 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6H0I . 34298 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34298 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of Melampsora larici-populina MlpP4.1, a poplar rust candidate effector ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 P. Tsan P. . . . 34298 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34298 _Assembly.ID 1 _Assembly.Name 'Secreted protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34298 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 39 39 SG . 1 . 1 CYS 55 55 SG . . . . . . . . . . . . 34298 1 2 disulfide single . 1 . 1 CYS 44 44 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . . . 34298 1 3 disulfide single . 1 . 1 CYS 50 50 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . . . 34298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34298 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MCEFIEDSEDIQGLKSLRKS HTSLEDDDDGSRGGDCEGCS GTACSSDAQCRARGCDGCST SGVCVLSSLHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide bound and free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7978.616 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34298 1 2 . CYS . 34298 1 3 . GLU . 34298 1 4 . PHE . 34298 1 5 . ILE . 34298 1 6 . GLU . 34298 1 7 . ASP . 34298 1 8 . SER . 34298 1 9 . GLU . 34298 1 10 . ASP . 34298 1 11 . ILE . 34298 1 12 . GLN . 34298 1 13 . GLY . 34298 1 14 . LEU . 34298 1 15 . LYS . 34298 1 16 . SER . 34298 1 17 . LEU . 34298 1 18 . ARG . 34298 1 19 . LYS . 34298 1 20 . SER . 34298 1 21 . HIS . 34298 1 22 . THR . 34298 1 23 . SER . 34298 1 24 . LEU . 34298 1 25 . GLU . 34298 1 26 . ASP . 34298 1 27 . ASP . 34298 1 28 . ASP . 34298 1 29 . ASP . 34298 1 30 . GLY . 34298 1 31 . SER . 34298 1 32 . ARG . 34298 1 33 . GLY . 34298 1 34 . GLY . 34298 1 35 . ASP . 34298 1 36 . CYS . 34298 1 37 . GLU . 34298 1 38 . GLY . 34298 1 39 . CYS . 34298 1 40 . SER . 34298 1 41 . GLY . 34298 1 42 . THR . 34298 1 43 . ALA . 34298 1 44 . CYS . 34298 1 45 . SER . 34298 1 46 . SER . 34298 1 47 . ASP . 34298 1 48 . ALA . 34298 1 49 . GLN . 34298 1 50 . CYS . 34298 1 51 . ARG . 34298 1 52 . ALA . 34298 1 53 . ARG . 34298 1 54 . GLY . 34298 1 55 . CYS . 34298 1 56 . ASP . 34298 1 57 . GLY . 34298 1 58 . CYS . 34298 1 59 . SER . 34298 1 60 . THR . 34298 1 61 . SER . 34298 1 62 . GLY . 34298 1 63 . VAL . 34298 1 64 . CYS . 34298 1 65 . VAL . 34298 1 66 . LEU . 34298 1 67 . SER . 34298 1 68 . SER . 34298 1 69 . LEU . 34298 1 70 . HIS . 34298 1 71 . HIS . 34298 1 72 . HIS . 34298 1 73 . HIS . 34298 1 74 . HIS . 34298 1 75 . HIS . 34298 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 34298 1 . CYS 2 2 34298 1 . GLU 3 3 34298 1 . PHE 4 4 34298 1 . ILE 5 5 34298 1 . GLU 6 6 34298 1 . ASP 7 7 34298 1 . SER 8 8 34298 1 . GLU 9 9 34298 1 . ASP 10 10 34298 1 . ILE 11 11 34298 1 . GLN 12 12 34298 1 . GLY 13 13 34298 1 . LEU 14 14 34298 1 . LYS 15 15 34298 1 . SER 16 16 34298 1 . LEU 17 17 34298 1 . ARG 18 18 34298 1 . LYS 19 19 34298 1 . SER 20 20 34298 1 . HIS 21 21 34298 1 . THR 22 22 34298 1 . SER 23 23 34298 1 . LEU 24 24 34298 1 . GLU 25 25 34298 1 . ASP 26 26 34298 1 . ASP 27 27 34298 1 . ASP 28 28 34298 1 . ASP 29 29 34298 1 . GLY 30 30 34298 1 . SER 31 31 34298 1 . ARG 32 32 34298 1 . GLY 33 33 34298 1 . GLY 34 34 34298 1 . ASP 35 35 34298 1 . CYS 36 36 34298 1 . GLU 37 37 34298 1 . GLY 38 38 34298 1 . CYS 39 39 34298 1 . SER 40 40 34298 1 . GLY 41 41 34298 1 . THR 42 42 34298 1 . ALA 43 43 34298 1 . CYS 44 44 34298 1 . SER 45 45 34298 1 . SER 46 46 34298 1 . ASP 47 47 34298 1 . ALA 48 48 34298 1 . GLN 49 49 34298 1 . CYS 50 50 34298 1 . ARG 51 51 34298 1 . ALA 52 52 34298 1 . ARG 53 53 34298 1 . GLY 54 54 34298 1 . CYS 55 55 34298 1 . ASP 56 56 34298 1 . GLY 57 57 34298 1 . CYS 58 58 34298 1 . SER 59 59 34298 1 . THR 60 60 34298 1 . SER 61 61 34298 1 . GLY 62 62 34298 1 . VAL 63 63 34298 1 . CYS 64 64 34298 1 . VAL 65 65 34298 1 . LEU 66 66 34298 1 . SER 67 67 34298 1 . SER 68 68 34298 1 . LEU 69 69 34298 1 . HIS 70 70 34298 1 . HIS 71 71 34298 1 . HIS 72 72 34298 1 . HIS 73 73 34298 1 . HIS 74 74 34298 1 . HIS 75 75 34298 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34298 _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 . 747676 organism . 'Melampsora larici-populina 98AG31' 'Melampsora larici-populina' . . Eukaryota Fungi Melampsora larici-populina . . . . . . . . . . . MELLADRAFT_124266 . 34298 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34298 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34298 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34298 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM potassium phosphate, 0.02 % sodium azide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 [U-15N] . . 1 $entity_1 . . 1.8 . . mM . . . . 34298 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34298 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 34298 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 34298 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34298 1 pH 6.0 . pH 34298 1 pressure 1 . atm 34298 1 temperature 298 . K 34298 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34298 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 34298 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34298 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34298 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34298 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34298 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34298 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34298 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34298 3 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 34298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34298 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 34298 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34298 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34298 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34298 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34298 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34298 1 5 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34298 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 34298 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34298 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34298 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34298 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 34298 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 34298 1 2 '3D 1H-15N TOCSY' . . . 34298 1 3 '3D HNCA' . . . 34298 1 4 '3D HNHA' . . . 34298 1 5 '3D HNHB' . . . 34298 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLU C C 13 176.100 . . 1 . . 350 . A 3 GLU C . 34298 1 2 . 1 1 4 4 PHE H H 1 8.324 0.009 . 1 . . 46 . A 4 PHE H . 34298 1 3 . 1 1 4 4 PHE HA H 1 4.577 0.016 . 1 . . 172 . A 4 PHE HA . 34298 1 4 . 1 1 4 4 PHE HB2 H 1 2.968 0.016 . 2 . . 629 . A 4 PHE HB2 . 34298 1 5 . 1 1 4 4 PHE HB3 H 1 3.032 0.017 . 2 . . 442 . A 4 PHE HB3 . 34298 1 6 . 1 1 4 4 PHE C C 13 174.987 . . 1 . . 355 . A 4 PHE C . 34298 1 7 . 1 1 4 4 PHE N N 15 121.155 0.075 . 1 . . 47 . A 4 PHE N . 34298 1 8 . 1 1 5 5 ILE H H 1 8.079 0.011 . 1 . . 70 . A 5 ILE H . 34298 1 9 . 1 1 5 5 ILE HA H 1 4.071 0.002 . 1 . . 188 . A 5 ILE HA . 34298 1 10 . 1 1 5 5 ILE HB H 1 1.716 0.006 . 1 . . 444 . A 5 ILE HB . 34298 1 11 . 1 1 5 5 ILE HG12 H 1 1.358 . . 2 . . 632 . A 5 ILE HG12 . 34298 1 12 . 1 1 5 5 ILE HG13 H 1 0.803 0.006 . 2 . . 446 . A 5 ILE HG13 . 34298 1 13 . 1 1 5 5 ILE HG21 H 1 0.811 0.008 . 1 . . 448 . A 5 ILE HG21 . 34298 1 14 . 1 1 5 5 ILE HG22 H 1 0.811 0.008 . 1 . . 448 . A 5 ILE HG22 . 34298 1 15 . 1 1 5 5 ILE HG23 H 1 0.811 0.008 . 1 . . 448 . A 5 ILE HG23 . 34298 1 16 . 1 1 5 5 ILE HD11 H 1 0.016 . . 1 . . 449 . A 5 ILE HD11 . 34298 1 17 . 1 1 5 5 ILE HD12 H 1 0.016 . . 1 . . 449 . A 5 ILE HD12 . 34298 1 18 . 1 1 5 5 ILE HD13 H 1 0.016 . . 1 . . 449 . A 5 ILE HD13 . 34298 1 19 . 1 1 5 5 ILE C C 13 175.530 . . 1 . . 356 . A 5 ILE C . 34298 1 20 . 1 1 5 5 ILE CA C 13 60.741 . . 1 . . 301 . A 5 ILE CA . 34298 1 21 . 1 1 5 5 ILE N N 15 124.058 0.08 . 1 . . 71 . A 5 ILE N . 34298 1 22 . 1 1 6 6 GLU H H 1 8.458 0.007 . 1 . . 78 . A 6 GLU H . 34298 1 23 . 1 1 6 6 GLU HA H 1 4.181 0.011 . 1 . . 335 . A 6 GLU HA . 34298 1 24 . 1 1 6 6 GLU HB2 H 1 1.892 0.008 . 2 . . 453 . A 6 GLU HB2 . 34298 1 25 . 1 1 6 6 GLU HB3 H 1 1.993 0.009 . 2 . . 452 . A 6 GLU HB3 . 34298 1 26 . 1 1 6 6 GLU HG2 H 1 2.230 0.006 . 1 . . 451 . A 6 GLU HG2 . 34298 1 27 . 1 1 6 6 GLU HG3 H 1 2.230 0.006 . 1 . . 450 . A 6 GLU HG3 . 34298 1 28 . 1 1 6 6 GLU CA C 13 56.724 . . 1 . . 284 . A 6 GLU CA . 34298 1 29 . 1 1 6 6 GLU N N 15 125.502 0.063 . 1 . . 79 . A 6 GLU N . 34298 1 30 . 1 1 7 7 ASP H H 1 8.424 0.005 . 1 . . 138 . A 7 ASP H . 34298 1 31 . 1 1 7 7 ASP HA H 1 4.599 0.003 . 1 . . 233 . A 7 ASP HA . 34298 1 32 . 1 1 7 7 ASP HB2 H 1 2.604 0.007 . 2 . . 455 . A 7 ASP HB2 . 34298 1 33 . 1 1 7 7 ASP HB3 H 1 2.694 0.005 . 2 . . 454 . A 7 ASP HB3 . 34298 1 34 . 1 1 7 7 ASP C C 13 176.219 . . 1 . . 359 . A 7 ASP C . 34298 1 35 . 1 1 7 7 ASP CA C 13 54.214 . . 1 . . 257 . A 7 ASP CA . 34298 1 36 . 1 1 7 7 ASP N N 15 122.032 0.119 . 1 . . 139 . A 7 ASP N . 34298 1 37 . 1 1 8 8 SER H H 1 8.252 0.005 . 1 . . 136 . A 8 SER H . 34298 1 38 . 1 1 8 8 SER HA H 1 4.354 0.0 . 1 . . 456 . A 8 SER HA . 34298 1 39 . 1 1 8 8 SER HB2 H 1 3.807 . . 2 . . 631 . A 8 SER HB2 . 34298 1 40 . 1 1 8 8 SER HB3 H 1 3.884 0.003 . 2 . . 457 . A 8 SER HB3 . 34298 1 41 . 1 1 8 8 SER CA C 13 58.890 . . 1 . . 302 . A 8 SER CA . 34298 1 42 . 1 1 8 8 SER N N 15 116.351 0.065 . 1 . . 137 . A 8 SER N . 34298 1 43 . 1 1 9 9 GLU H H 1 8.452 0.017 . 1 . . 298 . A 9 GLU H . 34298 1 44 . 1 1 9 9 GLU HA H 1 4.214 0.002 . 1 . . 459 . A 9 GLU HA . 34298 1 45 . 1 1 9 9 GLU HG3 H 1 2.366 . . 1 . . 462 . A 9 GLU HG3 . 34298 1 46 . 1 1 9 9 GLU C C 13 176.300 . . 1 . . 360 . A 9 GLU C . 34298 1 47 . 1 1 9 9 GLU CA C 13 56.940 . . 1 . . 303 . A 9 GLU CA . 34298 1 48 . 1 1 9 9 GLU N N 15 122.113 0.043 . 1 . . 299 . A 9 GLU N . 34298 1 49 . 1 1 11 11 ILE H H 1 8.050 0.005 . 1 . . 295 . A 11 ILE H . 34298 1 50 . 1 1 11 11 ILE HA H 1 4.042 0.007 . 1 . . 470 . A 11 ILE HA . 34298 1 51 . 1 1 11 11 ILE HB H 1 1.894 0.008 . 1 . . 471 . A 11 ILE HB . 34298 1 52 . 1 1 11 11 ILE HG12 H 1 1.410 0.001 . 2 . . 634 . A 11 ILE HG12 . 34298 1 53 . 1 1 11 11 ILE HG13 H 1 1.195 0.001 . 2 . . 472 . A 11 ILE HG13 . 34298 1 54 . 1 1 11 11 ILE HG21 H 1 0.868 0.007 . 1 . . 473 . A 11 ILE HG21 . 34298 1 55 . 1 1 11 11 ILE HG22 H 1 0.868 0.007 . 1 . . 473 . A 11 ILE HG22 . 34298 1 56 . 1 1 11 11 ILE HG23 H 1 0.868 0.007 . 1 . . 473 . A 11 ILE HG23 . 34298 1 57 . 1 1 11 11 ILE HD11 H 1 0.027 . . 1 . . 474 . A 11 ILE HD11 . 34298 1 58 . 1 1 11 11 ILE HD12 H 1 0.027 . . 1 . . 474 . A 11 ILE HD12 . 34298 1 59 . 1 1 11 11 ILE HD13 H 1 0.027 . . 1 . . 474 . A 11 ILE HD13 . 34298 1 60 . 1 1 11 11 ILE C C 13 176.964 . . 1 . . 362 . A 11 ILE C . 34298 1 61 . 1 1 11 11 ILE CA C 13 62.007 . . 1 . . 251 . A 11 ILE CA . 34298 1 62 . 1 1 11 11 ILE N N 15 121.243 0.166 . 1 . . 296 . A 11 ILE N . 34298 1 63 . 1 1 12 12 GLN H H 1 8.435 0.006 . 1 . . 107 . A 12 GLN H . 34298 1 64 . 1 1 12 12 GLN HA H 1 4.204 0.003 . 1 . . 210 . A 12 GLN HA . 34298 1 65 . 1 1 12 12 GLN HB2 H 1 1.999 0.008 . 2 . . 479 . A 12 GLN HB2 . 34298 1 66 . 1 1 12 12 GLN HB3 H 1 2.033 0.022 . 2 . . 478 . A 12 GLN HB3 . 34298 1 67 . 1 1 12 12 GLN HG2 H 1 2.353 0.002 . 2 . . 476 . A 12 GLN HG2 . 34298 1 68 . 1 1 12 12 GLN HG3 H 1 2.109 0.004 . 2 . . 475 . A 12 GLN HG3 . 34298 1 69 . 1 1 12 12 GLN HE21 H 1 6.838 0.006 . 1 . . 18 . A 12 GLN HE21 . 34298 1 70 . 1 1 12 12 GLN HE22 H 1 7.568 0.007 . 1 . . 109 . A 12 GLN HE22 . 34298 1 71 . 1 1 12 12 GLN C C 13 176.969 . . 1 . . 363 . A 12 GLN C . 34298 1 72 . 1 1 12 12 GLN CA C 13 56.661 . . 1 . . 247 . A 12 GLN CA . 34298 1 73 . 1 1 12 12 GLN N N 15 121.497 0.1 . 1 . . 108 . A 12 GLN N . 34298 1 74 . 1 1 12 12 GLN NE2 N 15 112.421 0.046 . 1 . . 19 . A 12 GLN NE2 . 34298 1 75 . 1 1 13 13 GLY H H 1 8.221 0.007 . 1 . . 118 . A 13 GLY H . 34298 1 76 . 1 1 13 13 GLY HA2 H 1 3.892 0.007 . 2 . . 325 . A 13 GLY HA2 . 34298 1 77 . 1 1 13 13 GLY HA3 H 1 3.889 0.003 . 2 . . 323 . A 13 GLY HA3 . 34298 1 78 . 1 1 13 13 GLY C C 13 174.676 . . 1 . . 364 . A 13 GLY C . 34298 1 79 . 1 1 13 13 GLY CA C 13 45.759 . . 1 . . 246 . A 13 GLY CA . 34298 1 80 . 1 1 13 13 GLY N N 15 108.963 0.052 . 1 . . 119 . A 13 GLY N . 34298 1 81 . 1 1 14 14 LEU H H 1 8.096 0.005 . 1 . . 97 . A 14 LEU H . 34298 1 82 . 1 1 14 14 LEU HA H 1 4.229 0.01 . 1 . . 203 . A 14 LEU HA . 34298 1 83 . 1 1 14 14 LEU HB3 H 1 1.639 0.015 . 1 . . 481 . A 14 LEU HB3 . 34298 1 84 . 1 1 14 14 LEU HD11 H 1 -0.143 . . 1 . . 484 . A 14 LEU HD11 . 34298 1 85 . 1 1 14 14 LEU HD12 H 1 -0.143 . . 1 . . 484 . A 14 LEU HD12 . 34298 1 86 . 1 1 14 14 LEU HD13 H 1 -0.143 . . 1 . . 484 . A 14 LEU HD13 . 34298 1 87 . 1 1 14 14 LEU HD21 H 1 -0.143 . . 1 . . 485 . A 14 LEU HD21 . 34298 1 88 . 1 1 14 14 LEU HD22 H 1 -0.143 . . 1 . . 485 . A 14 LEU HD22 . 34298 1 89 . 1 1 14 14 LEU HD23 H 1 -0.143 . . 1 . . 485 . A 14 LEU HD23 . 34298 1 90 . 1 1 14 14 LEU CA C 13 55.829 . . 1 . . 266 . A 14 LEU CA . 34298 1 91 . 1 1 14 14 LEU N N 15 121.482 0.084 . 1 . . 98 . A 14 LEU N . 34298 1 92 . 1 1 15 15 LYS H H 1 8.425 0.006 . 1 . . 14 . A 15 LYS H . 34298 1 93 . 1 1 15 15 LYS HA H 1 4.197 0.005 . 1 . . 157 . A 15 LYS HA . 34298 1 94 . 1 1 15 15 LYS HB2 H 1 1.760 0.011 . 2 . . 487 . A 15 LYS HB2 . 34298 1 95 . 1 1 15 15 LYS HB3 H 1 1.773 0.012 . 2 . . 486 . A 15 LYS HB3 . 34298 1 96 . 1 1 15 15 LYS HG2 H 1 1.417 0.006 . 2 . . 489 . A 15 LYS HG2 . 34298 1 97 . 1 1 15 15 LYS HG3 H 1 1.391 0.014 . 2 . . 488 . A 15 LYS HG3 . 34298 1 98 . 1 1 15 15 LYS C C 13 174.649 . . 1 . . 366 . A 15 LYS C . 34298 1 99 . 1 1 15 15 LYS CA C 13 56.081 . . 1 . . 289 . A 15 LYS CA . 34298 1 100 . 1 1 15 15 LYS N N 15 120.960 0.126 . 1 . . 15 . A 15 LYS N . 34298 1 101 . 1 1 16 16 SER H H 1 8.082 0.004 . 1 . . 105 . A 16 SER H . 34298 1 102 . 1 1 16 16 SER HA H 1 4.335 0.007 . 1 . . 208 . A 16 SER HA . 34298 1 103 . 1 1 16 16 SER HB2 H 1 3.833 0.001 . 2 . . 494 . A 16 SER HB2 . 34298 1 104 . 1 1 16 16 SER HB3 H 1 3.839 0.01 . 2 . . 493 . A 16 SER HB3 . 34298 1 105 . 1 1 16 16 SER C C 13 174.662 . . 1 . . 367 . A 16 SER C . 34298 1 106 . 1 1 16 16 SER CA C 13 58.799 . . 1 . . 265 . A 16 SER CA . 34298 1 107 . 1 1 16 16 SER N N 15 115.427 0.06 . 1 . . 106 . A 16 SER N . 34298 1 108 . 1 1 17 17 LEU H H 1 8.085 0.004 . 1 . . 12 . A 17 LEU H . 34298 1 109 . 1 1 17 17 LEU HA H 1 4.296 0.008 . 1 . . 154 . A 17 LEU HA . 34298 1 110 . 1 1 17 17 LEU HB2 H 1 1.693 . . 2 . . 496 . A 17 LEU HB2 . 34298 1 111 . 1 1 17 17 LEU HB3 H 1 1.607 0.004 . 2 . . 495 . A 17 LEU HB3 . 34298 1 112 . 1 1 17 17 LEU HD11 H 1 0.825 0.016 . 1 . . 497 . A 17 LEU HD11 . 34298 1 113 . 1 1 17 17 LEU HD12 H 1 0.825 0.016 . 1 . . 497 . A 17 LEU HD12 . 34298 1 114 . 1 1 17 17 LEU HD13 H 1 0.825 0.016 . 1 . . 497 . A 17 LEU HD13 . 34298 1 115 . 1 1 17 17 LEU C C 13 177.433 . . 1 . . 368 . A 17 LEU C . 34298 1 116 . 1 1 17 17 LEU CA C 13 55.476 . . 1 . . 235 . A 17 LEU CA . 34298 1 117 . 1 1 17 17 LEU N N 15 123.608 0.101 . 1 . . 13 . A 17 LEU N . 34298 1 118 . 1 1 18 18 ARG H H 1 8.170 0.026 . 1 . . 76 . A 18 ARG H . 34298 1 119 . 1 1 18 18 ARG HA H 1 4.253 0.007 . 1 . . 193 . A 18 ARG HA . 34298 1 120 . 1 1 18 18 ARG HB2 H 1 1.726 0.007 . 2 . . 503 . A 18 ARG HB2 . 34298 1 121 . 1 1 18 18 ARG HB3 H 1 1.801 0.009 . 2 . . 502 . A 18 ARG HB3 . 34298 1 122 . 1 1 18 18 ARG HG2 H 1 1.587 0.016 . 2 . . 505 . A 18 ARG HG2 . 34298 1 123 . 1 1 18 18 ARG HG3 H 1 1.587 0.016 . 2 . . 504 . A 18 ARG HG3 . 34298 1 124 . 1 1 18 18 ARG HD2 H 1 3.133 0.001 . 1 . . 501 . A 18 ARG HD2 . 34298 1 125 . 1 1 18 18 ARG HD3 H 1 3.133 0.001 . 1 . . 500 . A 18 ARG HD3 . 34298 1 126 . 1 1 18 18 ARG C C 13 176.300 . . 1 . . 369 . A 18 ARG C . 34298 1 127 . 1 1 18 18 ARG CA C 13 56.094 . . 1 . . 288 . A 18 ARG CA . 34298 1 128 . 1 1 18 18 ARG N N 15 121.252 0.303 . 1 . . 77 . A 18 ARG N . 34298 1 129 . 1 1 19 19 LYS H H 1 8.288 0.005 . 1 . . 84 . A 19 LYS H . 34298 1 130 . 1 1 19 19 LYS HA H 1 4.279 0.005 . 1 . . 197 . A 19 LYS HA . 34298 1 131 . 1 1 19 19 LYS HB2 H 1 1.705 0.003 . 2 . . 507 . A 19 LYS HB2 . 34298 1 132 . 1 1 19 19 LYS HB3 H 1 1.782 0.011 . 2 . . 506 . A 19 LYS HB3 . 34298 1 133 . 1 1 19 19 LYS HG2 H 1 1.397 0.006 . 1 . . 509 . A 19 LYS HG2 . 34298 1 134 . 1 1 19 19 LYS HG3 H 1 1.397 0.006 . 1 . . 508 . A 19 LYS HG3 . 34298 1 135 . 1 1 19 19 LYS C C 13 176.494 . . 1 . . 371 . A 19 LYS C . 34298 1 136 . 1 1 19 19 LYS CA C 13 56.290 . . 1 . . 275 . A 19 LYS CA . 34298 1 137 . 1 1 19 19 LYS N N 15 122.482 0.102 . 1 . . 85 . A 19 LYS N . 34298 1 138 . 1 1 20 20 SER H H 1 8.311 0.01 . 1 . . 38 . A 20 SER H . 34298 1 139 . 1 1 20 20 SER HA H 1 4.370 0.008 . 1 . . 319 . A 20 SER HA . 34298 1 140 . 1 1 20 20 SER HB2 H 1 3.796 0.0 . 1 . . 511 . A 20 SER HB2 . 34298 1 141 . 1 1 20 20 SER HB3 H 1 3.796 0.0 . 1 . . 510 . A 20 SER HB3 . 34298 1 142 . 1 1 20 20 SER CA C 13 58.315 . . 1 . . 245 . A 20 SER CA . 34298 1 143 . 1 1 20 20 SER N N 15 116.680 0.093 . 1 . . 39 . A 20 SER N . 34298 1 144 . 1 1 21 21 HIS H H 1 8.534 0.001 . 1 . . 513 . A 21 HIS H . 34298 1 145 . 1 1 21 21 HIS HA H 1 4.764 0.012 . 1 . . 515 . A 21 HIS HA . 34298 1 146 . 1 1 21 21 HIS HB2 H 1 3.251 0.003 . 2 . . 517 . A 21 HIS HB2 . 34298 1 147 . 1 1 21 21 HIS HB3 H 1 3.145 0.002 . 2 . . 516 . A 21 HIS HB3 . 34298 1 148 . 1 1 21 21 HIS C C 13 174.675 . . 1 . . 372 . A 21 HIS C . 34298 1 149 . 1 1 21 21 HIS CA C 13 55.751 . . 1 . . 307 . A 21 HIS CA . 34298 1 150 . 1 1 21 21 HIS N N 15 120.612 0.025 . 1 . . 514 . A 21 HIS N . 34298 1 151 . 1 1 22 22 THR H H 1 8.254 0.03 . 1 . . 32 . A 22 THR H . 34298 1 152 . 1 1 22 22 THR HA H 1 4.360 0.009 . 1 . . 165 . A 22 THR HA . 34298 1 153 . 1 1 22 22 THR HB H 1 4.224 0.011 . 1 . . 518 . A 22 THR HB . 34298 1 154 . 1 1 22 22 THR HG21 H 1 1.135 0.006 . 1 . . 519 . A 22 THR HG21 . 34298 1 155 . 1 1 22 22 THR HG22 H 1 1.135 0.006 . 1 . . 519 . A 22 THR HG22 . 34298 1 156 . 1 1 22 22 THR HG23 H 1 1.135 0.006 . 1 . . 519 . A 22 THR HG23 . 34298 1 157 . 1 1 22 22 THR C C 13 174.408 . . 1 . . 373 . A 22 THR C . 34298 1 158 . 1 1 22 22 THR CA C 13 61.830 . . 1 . . 258 . A 22 THR CA . 34298 1 159 . 1 1 22 22 THR N N 15 115.318 0.688 . 1 . . 33 . A 22 THR N . 34298 1 160 . 1 1 23 23 SER H H 1 8.390 0.034 . 1 . . 66 . A 23 SER H . 34298 1 161 . 1 1 23 23 SER HA H 1 4.444 0.013 . 1 . . 186 . A 23 SER HA . 34298 1 162 . 1 1 23 23 SER HB2 H 1 3.783 . . 2 . . 521 . A 23 SER HB2 . 34298 1 163 . 1 1 23 23 SER HB3 H 1 3.860 0.0 . 2 . . 520 . A 23 SER HB3 . 34298 1 164 . 1 1 23 23 SER C C 13 174.494 . . 1 . . 374 . A 23 SER C . 34298 1 165 . 1 1 23 23 SER CA C 13 58.323 . . 1 . . 255 . A 23 SER CA . 34298 1 166 . 1 1 23 23 SER N N 15 117.889 0.723 . 1 . . 67 . A 23 SER N . 34298 1 167 . 1 1 24 24 LEU H H 1 8.331 0.005 . 1 . . 88 . A 24 LEU H . 34298 1 168 . 1 1 24 24 LEU HA H 1 4.292 0.007 . 1 . . 199 . A 24 LEU HA . 34298 1 169 . 1 1 24 24 LEU HB2 H 1 1.581 0.012 . 1 . . 523 . A 24 LEU HB2 . 34298 1 170 . 1 1 24 24 LEU HB3 H 1 1.581 0.012 . 1 . . 522 . A 24 LEU HB3 . 34298 1 171 . 1 1 24 24 LEU HD11 H 1 0.845 0.017 . 2 . . 526 . A 24 LEU HD11 . 34298 1 172 . 1 1 24 24 LEU HD12 H 1 0.845 0.017 . 2 . . 526 . A 24 LEU HD12 . 34298 1 173 . 1 1 24 24 LEU HD13 H 1 0.845 0.017 . 2 . . 526 . A 24 LEU HD13 . 34298 1 174 . 1 1 24 24 LEU HD21 H 1 1.243 . . 2 . . 527 . A 24 LEU HD21 . 34298 1 175 . 1 1 24 24 LEU HD22 H 1 1.243 . . 2 . . 527 . A 24 LEU HD22 . 34298 1 176 . 1 1 24 24 LEU HD23 H 1 1.243 . . 2 . . 527 . A 24 LEU HD23 . 34298 1 177 . 1 1 24 24 LEU C C 13 177.547 . . 1 . . 375 . A 24 LEU C . 34298 1 178 . 1 1 24 24 LEU CA C 13 55.703 . . 1 . . 281 . A 24 LEU CA . 34298 1 179 . 1 1 24 24 LEU N N 15 123.775 0.082 . 1 . . 89 . A 24 LEU N . 34298 1 180 . 1 1 25 25 GLU H H 1 8.294 0.008 . 1 . . 80 . A 25 GLU H . 34298 1 181 . 1 1 25 25 GLU HA H 1 4.210 0.012 . 1 . . 195 . A 25 GLU HA . 34298 1 182 . 1 1 25 25 GLU HB2 H 1 1.875 0.003 . 2 . . 532 . A 25 GLU HB2 . 34298 1 183 . 1 1 25 25 GLU HB3 H 1 2.011 0.006 . 2 . . 531 . A 25 GLU HB3 . 34298 1 184 . 1 1 25 25 GLU HG2 H 1 2.212 0.006 . 1 . . 530 . A 25 GLU HG2 . 34298 1 185 . 1 1 25 25 GLU HG3 H 1 2.212 0.006 . 1 . . 529 . A 25 GLU HG3 . 34298 1 186 . 1 1 25 25 GLU C C 13 176.100 . . 1 . . 376 . A 25 GLU C . 34298 1 187 . 1 1 25 25 GLU CA C 13 56.727 . . 1 . . 254 . A 25 GLU CA . 34298 1 188 . 1 1 25 25 GLU N N 15 119.999 0.113 . 1 . . 81 . A 25 GLU N . 34298 1 189 . 1 1 26 26 ASP H H 1 8.163 0.009 . 1 . . 91 . A 26 ASP H . 34298 1 190 . 1 1 26 26 ASP HA H 1 4.547 0.002 . 1 . . 200 . A 26 ASP HA . 34298 1 191 . 1 1 26 26 ASP HB2 H 1 2.649 0.006 . 2 . . 647 . A 26 ASP HB2 . 34298 1 192 . 1 1 26 26 ASP HB3 H 1 2.583 0.009 . 2 . . 533 . A 26 ASP HB3 . 34298 1 193 . 1 1 26 26 ASP C C 13 175.815 . . 1 . . 377 . A 26 ASP C . 34298 1 194 . 1 1 26 26 ASP CA C 13 54.574 . . 1 . . 291 . A 26 ASP CA . 34298 1 195 . 1 1 26 26 ASP N N 15 120.490 0.107 . 1 . . 92 . A 26 ASP N . 34298 1 196 . 1 1 27 27 ASP H H 1 8.196 0.009 . 1 . . 16 . A 27 ASP H . 34298 1 197 . 1 1 27 27 ASP HA H 1 4.562 0.003 . 1 . . 160 . A 27 ASP HA . 34298 1 198 . 1 1 27 27 ASP HB2 H 1 2.623 0.006 . 1 . . 537 . A 27 ASP HB2 . 34298 1 199 . 1 1 27 27 ASP HB3 H 1 2.623 0.006 . 1 . . 536 . A 27 ASP HB3 . 34298 1 200 . 1 1 27 27 ASP C C 13 175.914 . . 1 . . 378 . A 27 ASP C . 34298 1 201 . 1 1 27 27 ASP CA C 13 54.357 . . 1 . . 239 . A 27 ASP CA . 34298 1 202 . 1 1 27 27 ASP N N 15 120.446 0.063 . 1 . . 17 . A 27 ASP N . 34298 1 203 . 1 1 28 28 ASP H H 1 8.252 0.005 . 1 . . 134 . A 28 ASP H . 34298 1 204 . 1 1 28 28 ASP HA H 1 4.571 0.006 . 1 . . 231 . A 28 ASP HA . 34298 1 205 . 1 1 28 28 ASP HB2 H 1 2.725 0.02 . 2 . . 539 . A 28 ASP HB2 . 34298 1 206 . 1 1 28 28 ASP HB3 H 1 2.696 0.004 . 2 . . 538 . A 28 ASP HB3 . 34298 1 207 . 1 1 28 28 ASP C C 13 176.135 . . 1 . . 379 . A 28 ASP C . 34298 1 208 . 1 1 28 28 ASP CA C 13 54.367 . . 1 . . 252 . A 28 ASP CA . 34298 1 209 . 1 1 28 28 ASP N N 15 120.858 0.065 . 1 . . 135 . A 28 ASP N . 34298 1 210 . 1 1 29 29 ASP H H 1 8.325 0.011 . 1 . . 124 . A 29 ASP H . 34298 1 211 . 1 1 29 29 ASP HA H 1 4.534 0.004 . 1 . . 218 . A 29 ASP HA . 34298 1 212 . 1 1 29 29 ASP HB2 H 1 2.659 0.001 . 2 . . 541 . A 29 ASP HB2 . 34298 1 213 . 1 1 29 29 ASP HB3 H 1 2.660 0.002 . 2 . . 540 . A 29 ASP HB3 . 34298 1 214 . 1 1 29 29 ASP C C 13 177.242 . . 1 . . 380 . A 29 ASP C . 34298 1 215 . 1 1 29 29 ASP CA C 13 54.376 . . 1 . . 242 . A 29 ASP CA . 34298 1 216 . 1 1 29 29 ASP N N 15 121.699 0.064 . 1 . . 125 . A 29 ASP N . 34298 1 217 . 1 1 30 30 GLY H H 1 8.516 0.006 . 1 . . 82 . A 30 GLY H . 34298 1 218 . 1 1 30 30 GLY HA2 H 1 3.876 0.011 . 2 . . 331 . A 30 GLY HA2 . 34298 1 219 . 1 1 30 30 GLY HA3 H 1 3.950 0.014 . 2 . . 196 . A 30 GLY HA3 . 34298 1 220 . 1 1 30 30 GLY C C 13 174.933 . . 1 . . 381 . A 30 GLY C . 34298 1 221 . 1 1 30 30 GLY CA C 13 45.760 . . 1 . . 264 . A 30 GLY CA . 34298 1 222 . 1 1 30 30 GLY N N 15 109.523 0.076 . 1 . . 83 . A 30 GLY N . 34298 1 223 . 1 1 31 31 SER H H 1 8.258 0.012 . 1 . . 114 . A 31 SER H . 34298 1 224 . 1 1 31 31 SER HA H 1 4.362 0.008 . 1 . . 213 . A 31 SER HA . 34298 1 225 . 1 1 31 31 SER C C 13 174.974 . . 1 . . 382 . A 31 SER C . 34298 1 226 . 1 1 31 31 SER CA C 13 58.880 . . 1 . . 292 . A 31 SER CA . 34298 1 227 . 1 1 31 31 SER N N 15 116.131 0.152 . 1 . . 115 . A 31 SER N . 34298 1 228 . 1 1 32 32 ARG H H 1 8.361 0.004 . 1 . . 68 . A 32 ARG H . 34298 1 229 . 1 1 32 32 ARG HA H 1 4.341 0.005 . 1 . . 187 . A 32 ARG HA . 34298 1 230 . 1 1 32 32 ARG HB3 H 1 1.869 0.004 . 1 . . 545 . A 32 ARG HB3 . 34298 1 231 . 1 1 32 32 ARG HG2 H 1 1.605 0.013 . 1 . . 548 . A 32 ARG HG2 . 34298 1 232 . 1 1 32 32 ARG HG3 H 1 1.605 0.013 . 1 . . 547 . A 32 ARG HG3 . 34298 1 233 . 1 1 32 32 ARG HD2 H 1 3.148 . . 1 . . 544 . A 32 ARG HD2 . 34298 1 234 . 1 1 32 32 ARG HD3 H 1 3.148 . . 1 . . 543 . A 32 ARG HD3 . 34298 1 235 . 1 1 32 32 ARG C C 13 176.805 . . 1 . . 383 . A 32 ARG C . 34298 1 236 . 1 1 32 32 ARG CA C 13 56.519 . . 1 . . 243 . A 32 ARG CA . 34298 1 237 . 1 1 32 32 ARG N N 15 122.464 0.084 . 1 . . 69 . A 32 ARG N . 34298 1 238 . 1 1 33 33 GLY H H 1 8.337 0.007 . 1 . . 86 . A 33 GLY H . 34298 1 239 . 1 1 33 33 GLY HA2 H 1 3.924 0.001 . 2 . . 332 . A 33 GLY HA2 . 34298 1 240 . 1 1 33 33 GLY HA3 H 1 3.922 0.004 . 2 . . 198 . A 33 GLY HA3 . 34298 1 241 . 1 1 33 33 GLY C C 13 174.527 . . 1 . . 384 . A 33 GLY C . 34298 1 242 . 1 1 33 33 GLY CA C 13 45.406 . . 1 . . 240 . A 33 GLY CA . 34298 1 243 . 1 1 33 33 GLY N N 15 109.274 0.1 . 1 . . 87 . A 33 GLY N . 34298 1 244 . 1 1 34 34 GLY H H 1 8.257 0.011 . 1 . . 55 . A 34 GLY H . 34298 1 245 . 1 1 34 34 GLY HA2 H 1 3.922 0.006 . 1 . . 333 . A 34 GLY HA2 . 34298 1 246 . 1 1 34 34 GLY HA3 H 1 3.922 0.006 . 1 . . 179 . A 34 GLY HA3 . 34298 1 247 . 1 1 34 34 GLY C C 13 173.800 . . 1 . . 385 . A 34 GLY C . 34298 1 248 . 1 1 34 34 GLY CA C 13 45.295 . . 1 . . 273 . A 34 GLY CA . 34298 1 249 . 1 1 34 34 GLY N N 15 108.656 0.048 . 1 . . 56 . A 34 GLY N . 34298 1 250 . 1 1 35 35 ASP H H 1 8.317 0.008 . 1 . . 44 . A 35 ASP H . 34298 1 251 . 1 1 35 35 ASP HA H 1 4.626 0.015 . 1 . . 170 . A 35 ASP HA . 34298 1 252 . 1 1 35 35 ASP HB2 H 1 2.696 0.023 . 2 . . 550 . A 35 ASP HB2 . 34298 1 253 . 1 1 35 35 ASP HB3 H 1 2.622 0.018 . 2 . . 549 . A 35 ASP HB3 . 34298 1 254 . 1 1 35 35 ASP CA C 13 54.279 . . 1 . . 309 . A 35 ASP CA . 34298 1 255 . 1 1 35 35 ASP N N 15 120.412 0.144 . 1 . . 45 . A 35 ASP N . 34298 1 256 . 1 1 36 36 CYS H H 1 8.361 0.006 . 1 . . 126 . A 36 CYS H . 34298 1 257 . 1 1 36 36 CYS HA H 1 4.247 0.017 . 1 . . 222 . A 36 CYS HA . 34298 1 258 . 1 1 36 36 CYS HB2 H 1 2.938 0.02 . 1 . . 552 . A 36 CYS HB2 . 34298 1 259 . 1 1 36 36 CYS HB3 H 1 2.938 0.02 . 1 . . 551 . A 36 CYS HB3 . 34298 1 260 . 1 1 36 36 CYS C C 13 174.782 . . 1 . . 386 . A 36 CYS C . 34298 1 261 . 1 1 36 36 CYS CA C 13 56.988 . . 1 . . 297 . A 36 CYS CA . 34298 1 262 . 1 1 36 36 CYS N N 15 119.193 0.151 . 1 . . 127 . A 36 CYS N . 34298 1 263 . 1 1 37 37 GLU H H 1 8.480 0.008 . 1 . . 53 . A 37 GLU H . 34298 1 264 . 1 1 37 37 GLU HA H 1 4.218 0.0 . 1 . . 176 . A 37 GLU HA . 34298 1 265 . 1 1 37 37 GLU HB2 H 1 1.920 0.019 . 2 . . 556 . A 37 GLU HB2 . 34298 1 266 . 1 1 37 37 GLU HB3 H 1 2.018 0.011 . 2 . . 555 . A 37 GLU HB3 . 34298 1 267 . 1 1 37 37 GLU HG2 H 1 2.234 0.008 . 1 . . 554 . A 37 GLU HG2 . 34298 1 268 . 1 1 37 37 GLU HG3 H 1 2.234 0.008 . 1 . . 553 . A 37 GLU HG3 . 34298 1 269 . 1 1 37 37 GLU C C 13 175.900 . . 1 . . 387 . A 37 GLU C . 34298 1 270 . 1 1 37 37 GLU CA C 13 58.841 . . 1 . . 263 . A 37 GLU CA . 34298 1 271 . 1 1 37 37 GLU N N 15 122.205 0.056 . 1 . . 54 . A 37 GLU N . 34298 1 272 . 1 1 38 38 GLY H H 1 8.325 0.013 . 1 . . 122 . A 38 GLY H . 34298 1 273 . 1 1 38 38 GLY HA2 H 1 3.910 0.012 . 2 . . 334 . A 38 GLY HA2 . 34298 1 274 . 1 1 38 38 GLY HA3 H 1 3.963 0.021 . 2 . . 219 . A 38 GLY HA3 . 34298 1 275 . 1 1 38 38 GLY C C 13 176.958 . . 1 . . 389 . A 38 GLY C . 34298 1 276 . 1 1 38 38 GLY CA C 13 44.966 . . 1 . . 310 . A 38 GLY CA . 34298 1 277 . 1 1 38 38 GLY N N 15 109.801 0.092 . 1 . . 123 . A 38 GLY N . 34298 1 278 . 1 1 39 39 CYS H H 1 8.322 0.013 . 1 . . 130 . A 39 CYS H . 34298 1 279 . 1 1 39 39 CYS HA H 1 4.386 0.008 . 1 . . 229 . A 39 CYS HA . 34298 1 280 . 1 1 39 39 CYS HB2 H 1 2.753 . . 1 . . 560 . A 39 CYS HB2 . 34298 1 281 . 1 1 39 39 CYS HB3 H 1 2.753 . . 1 . . 559 . A 39 CYS HB3 . 34298 1 282 . 1 1 39 39 CYS CA C 13 58.211 . . 1 . . 270 . A 39 CYS CA . 34298 1 283 . 1 1 39 39 CYS N N 15 116.468 0.143 . 1 . . 131 . A 39 CYS N . 34298 1 284 . 1 1 40 40 SER H H 1 8.665 0.015 . 1 . . 34 . A 40 SER H . 34298 1 285 . 1 1 40 40 SER HB3 H 1 3.905 0.009 . 1 . . 562 . A 40 SER HB3 . 34298 1 286 . 1 1 40 40 SER N N 15 122.846 0.111 . 1 . . 9 . A 40 SER N . 34298 1 287 . 1 1 41 41 GLY H H 1 9.012 0.004 . 1 . . 146 . A 41 GLY H . 34298 1 288 . 1 1 41 41 GLY HA2 H 1 3.544 0.005 . 2 . . 322 . A 41 GLY HA2 . 34298 1 289 . 1 1 41 41 GLY HA3 H 1 4.346 0.004 . 2 . . 174 . A 41 GLY HA3 . 34298 1 290 . 1 1 41 41 GLY C C 13 174.206 . . 1 . . 393 . A 41 GLY C . 34298 1 291 . 1 1 41 41 GLY N N 15 112.627 0.086 . 1 . . 147 . A 41 GLY N . 34298 1 292 . 1 1 42 42 THR H H 1 7.628 0.005 . 1 . . 64 . A 42 THR H . 34298 1 293 . 1 1 42 42 THR HA H 1 4.272 0.007 . 1 . . 185 . A 42 THR HA . 34298 1 294 . 1 1 42 42 THR C C 13 173.648 . . 1 . . 394 . A 42 THR C . 34298 1 295 . 1 1 42 42 THR CA C 13 61.166 . . 1 . . 267 . A 42 THR CA . 34298 1 296 . 1 1 42 42 THR N N 15 111.564 0.063 . 1 . . 65 . A 42 THR N . 34298 1 297 . 1 1 43 43 ALA H H 1 8.483 0.005 . 1 . . 30 . A 43 ALA H . 34298 1 298 . 1 1 43 43 ALA HA H 1 4.677 0.018 . 1 . . 164 . A 43 ALA HA . 34298 1 299 . 1 1 43 43 ALA HB1 H 1 1.412 0.001 . 1 . . 572 . A 43 ALA HB1 . 34298 1 300 . 1 1 43 43 ALA HB2 H 1 1.412 0.001 . 1 . . 572 . A 43 ALA HB2 . 34298 1 301 . 1 1 43 43 ALA HB3 H 1 1.412 0.001 . 1 . . 572 . A 43 ALA HB3 . 34298 1 302 . 1 1 43 43 ALA CA C 13 52.824 . . 1 . . 293 . A 43 ALA CA . 34298 1 303 . 1 1 43 43 ALA N N 15 125.020 0.08 . 1 . . 31 . A 43 ALA N . 34298 1 304 . 1 1 44 44 CYS H H 1 8.511 0.011 . 1 . . 132 . A 44 CYS H . 34298 1 305 . 1 1 44 44 CYS HA H 1 5.041 0.006 . 1 . . 230 . A 44 CYS HA . 34298 1 306 . 1 1 44 44 CYS HB2 H 1 3.166 0.009 . 2 . . 564 . A 44 CYS HB2 . 34298 1 307 . 1 1 44 44 CYS HB3 H 1 2.925 0.014 . 2 . . 563 . A 44 CYS HB3 . 34298 1 308 . 1 1 44 44 CYS C C 13 173.020 . . 1 . . 398 . A 44 CYS C . 34298 1 309 . 1 1 44 44 CYS CA C 13 53.993 . . 1 . . 311 . A 44 CYS CA . 34298 1 310 . 1 1 44 44 CYS N N 15 117.480 0.095 . 1 . . 133 . A 44 CYS N . 34298 1 311 . 1 1 45 45 SER H H 1 9.486 0.007 . 1 . . 6 . A 45 SER H . 34298 1 312 . 1 1 45 45 SER HA H 1 4.590 0.009 . 1 . . 148 . A 45 SER HA . 34298 1 313 . 1 1 45 45 SER HB2 H 1 3.758 0.004 . 2 . . 566 . A 45 SER HB2 . 34298 1 314 . 1 1 45 45 SER HB3 H 1 3.989 0.008 . 2 . . 565 . A 45 SER HB3 . 34298 1 315 . 1 1 45 45 SER C C 13 173.954 . . 1 . . 399 . A 45 SER C . 34298 1 316 . 1 1 45 45 SER CA C 13 57.503 . . 1 . . 280 . A 45 SER CA . 34298 1 317 . 1 1 45 45 SER N N 15 111.459 0.064 . 1 . . 7 . A 45 SER N . 34298 1 318 . 1 1 46 46 SER H H 1 7.707 0.006 . 1 . . 103 . A 46 SER H . 34298 1 319 . 1 1 46 46 SER HA H 1 4.802 0.007 . 1 . . 207 . A 46 SER HA . 34298 1 320 . 1 1 46 46 SER HB2 H 1 4.128 0.011 . 2 . . 568 . A 46 SER HB2 . 34298 1 321 . 1 1 46 46 SER HB3 H 1 4.131 0.008 . 2 . . 567 . A 46 SER HB3 . 34298 1 322 . 1 1 46 46 SER C C 13 174.300 . . 1 . . 400 . A 46 SER C . 34298 1 323 . 1 1 46 46 SER CA C 13 57.032 . . 1 . . 256 . A 46 SER CA . 34298 1 324 . 1 1 46 46 SER N N 15 115.351 0.039 . 1 . . 104 . A 46 SER N . 34298 1 325 . 1 1 47 47 ASP H H 1 9.103 0.01 . 1 . . 101 . A 47 ASP H . 34298 1 326 . 1 1 47 47 ASP HA H 1 4.113 0.01 . 1 . . 205 . A 47 ASP HA . 34298 1 327 . 1 1 47 47 ASP HB2 H 1 3.158 0.005 . 2 . . 571 . A 47 ASP HB2 . 34298 1 328 . 1 1 47 47 ASP HB3 H 1 2.642 0.007 . 2 . . 569 . A 47 ASP HB3 . 34298 1 329 . 1 1 47 47 ASP C C 13 178.600 . . 1 . . 401 . A 47 ASP C . 34298 1 330 . 1 1 47 47 ASP CA C 13 58.211 . . 1 . . 260 . A 47 ASP CA . 34298 1 331 . 1 1 47 47 ASP N N 15 122.548 0.043 . 1 . . 102 . A 47 ASP N . 34298 1 332 . 1 1 48 48 ALA H H 1 8.646 0.008 . 1 . . 20 . A 48 ALA H . 34298 1 333 . 1 1 48 48 ALA HA H 1 3.898 0.007 . 1 . . 320 . A 48 ALA HA . 34298 1 334 . 1 1 48 48 ALA HB1 H 1 1.405 0.005 . 1 . . 573 . A 48 ALA HB1 . 34298 1 335 . 1 1 48 48 ALA HB2 H 1 1.405 0.005 . 1 . . 573 . A 48 ALA HB2 . 34298 1 336 . 1 1 48 48 ALA HB3 H 1 1.405 0.005 . 1 . . 573 . A 48 ALA HB3 . 34298 1 337 . 1 1 48 48 ALA C C 13 180.474 . . 1 . . 403 . A 48 ALA C . 34298 1 338 . 1 1 48 48 ALA CA C 13 55.713 . . 1 . . 279 . A 48 ALA CA . 34298 1 339 . 1 1 48 48 ALA N N 15 122.117 0.042 . 1 . . 21 . A 48 ALA N . 34298 1 340 . 1 1 49 49 GLN H H 1 7.543 0.005 . 1 . . 116 . A 49 GLN H . 34298 1 341 . 1 1 49 49 GLN HA H 1 4.011 0.006 . 1 . . 214 . A 49 GLN HA . 34298 1 342 . 1 1 49 49 GLN HB2 H 1 1.853 . . 2 . . 577 . A 49 GLN HB2 . 34298 1 343 . 1 1 49 49 GLN HB3 H 1 2.002 . . 2 . . 576 . A 49 GLN HB3 . 34298 1 344 . 1 1 49 49 GLN HG2 H 1 2.413 0.014 . 2 . . 578 . A 49 GLN HG2 . 34298 1 345 . 1 1 49 49 GLN HG3 H 1 2.264 0.016 . 2 . . 575 . A 49 GLN HG3 . 34298 1 346 . 1 1 49 49 GLN HE21 H 1 6.908 0.007 . 1 . . 24 . A 49 GLN HE21 . 34298 1 347 . 1 1 49 49 GLN HE22 H 1 7.435 0.004 . 1 . . 90 . A 49 GLN HE22 . 34298 1 348 . 1 1 49 49 GLN C C 13 178.600 . . 1 . . 404 . A 49 GLN C . 34298 1 349 . 1 1 49 49 GLN CA C 13 58.206 . . 1 . . 271 . A 49 GLN CA . 34298 1 350 . 1 1 49 49 GLN N N 15 117.861 0.05 . 1 . . 117 . A 49 GLN N . 34298 1 351 . 1 1 49 49 GLN NE2 N 15 111.505 0.069 . 1 . . 25 . A 49 GLN NE2 . 34298 1 352 . 1 1 50 50 CYS H H 1 6.934 0.004 . 1 . . 72 . A 50 CYS H . 34298 1 353 . 1 1 50 50 CYS HA H 1 4.316 0.005 . 1 . . 190 . A 50 CYS HA . 34298 1 354 . 1 1 50 50 CYS HB2 H 1 2.628 0.025 . 2 . . 580 . A 50 CYS HB2 . 34298 1 355 . 1 1 50 50 CYS HB3 H 1 2.455 0.007 . 2 . . 579 . A 50 CYS HB3 . 34298 1 356 . 1 1 50 50 CYS C C 13 177.770 . . 1 . . 405 . A 50 CYS C . 34298 1 357 . 1 1 50 50 CYS CA C 13 56.993 . . 1 . . 248 . A 50 CYS CA . 34298 1 358 . 1 1 50 50 CYS N N 15 114.999 0.046 . 1 . . 73 . A 50 CYS N . 34298 1 359 . 1 1 51 51 ARG H H 1 8.720 0.006 . 1 . . 140 . A 51 ARG H . 34298 1 360 . 1 1 51 51 ARG HA H 1 4.648 0.003 . 1 . . 234 . A 51 ARG HA . 34298 1 361 . 1 1 51 51 ARG HB2 H 1 1.742 0.002 . 2 . . 641 . A 51 ARG HB2 . 34298 1 362 . 1 1 51 51 ARG HB3 H 1 1.873 0.005 . 2 . . 584 . A 51 ARG HB3 . 34298 1 363 . 1 1 51 51 ARG HG2 H 1 1.602 0.014 . 2 . . 643 . A 51 ARG HG2 . 34298 1 364 . 1 1 51 51 ARG HG3 H 1 1.601 0.013 . 2 . . 642 . A 51 ARG HG3 . 34298 1 365 . 1 1 51 51 ARG HD2 H 1 3.205 0.018 . 2 . . 585 . A 51 ARG HD2 . 34298 1 366 . 1 1 51 51 ARG HD3 H 1 3.009 0.011 . 2 . . 583 . A 51 ARG HD3 . 34298 1 367 . 1 1 51 51 ARG C C 13 180.400 . . 1 . . 406 . A 51 ARG C . 34298 1 368 . 1 1 51 51 ARG CA C 13 59.093 . . 1 . . 269 . A 51 ARG CA . 34298 1 369 . 1 1 51 51 ARG N N 15 124.138 0.039 . 1 . . 141 . A 51 ARG N . 34298 1 370 . 1 1 52 52 ALA H H 1 7.746 0.007 . 1 . . 28 . A 52 ALA H . 34298 1 371 . 1 1 52 52 ALA HA H 1 4.198 0.008 . 1 . . 163 . A 52 ALA HA . 34298 1 372 . 1 1 52 52 ALA HB1 H 1 1.504 0.009 . 1 . . 581 . A 52 ALA HB1 . 34298 1 373 . 1 1 52 52 ALA HB2 H 1 1.504 0.009 . 1 . . 581 . A 52 ALA HB2 . 34298 1 374 . 1 1 52 52 ALA HB3 H 1 1.504 0.009 . 1 . . 581 . A 52 ALA HB3 . 34298 1 375 . 1 1 52 52 ALA C C 13 178.100 . . 1 . . 426 . A 52 ALA C . 34298 1 376 . 1 1 52 52 ALA CA C 13 54.161 . . 1 . . 272 . A 52 ALA CA . 34298 1 377 . 1 1 52 52 ALA N N 15 121.893 0.041 . 1 . . 29 . A 52 ALA N . 34298 1 378 . 1 1 53 53 ARG H H 1 7.064 0.01 . 1 . . 26 . A 53 ARG H . 34298 1 379 . 1 1 53 53 ARG HA H 1 4.470 0.017 . 1 . . 162 . A 53 ARG HA . 34298 1 380 . 1 1 53 53 ARG HB2 H 1 1.900 0.004 . 2 . . 589 . A 53 ARG HB2 . 34298 1 381 . 1 1 53 53 ARG HB3 H 1 1.750 0.004 . 2 . . 588 . A 53 ARG HB3 . 34298 1 382 . 1 1 53 53 ARG HD2 H 1 3.197 0.015 . 2 . . 591 . A 53 ARG HD2 . 34298 1 383 . 1 1 53 53 ARG HD3 H 1 3.197 0.015 . 2 . . 590 . A 53 ARG HD3 . 34298 1 384 . 1 1 53 53 ARG C C 13 175.485 . . 1 . . 408 . A 53 ARG C . 34298 1 385 . 1 1 53 53 ARG CA C 13 55.300 . . 1 . . 262 . A 53 ARG CA . 34298 1 386 . 1 1 53 53 ARG N N 15 113.573 0.073 . 1 . . 27 . A 53 ARG N . 34298 1 387 . 1 1 54 54 GLY H H 1 7.647 0.005 . 1 . . 42 . A 54 GLY H . 34298 1 388 . 1 1 54 54 GLY HA2 H 1 3.701 0.008 . 2 . . 321 . A 54 GLY HA2 . 34298 1 389 . 1 1 54 54 GLY HA3 H 1 4.286 0.006 . 2 . . 171 . A 54 GLY HA3 . 34298 1 390 . 1 1 54 54 GLY C C 13 174.000 . . 1 . . 427 . A 54 GLY C . 34298 1 391 . 1 1 54 54 GLY CA C 13 45.293 . . 1 . . 287 . A 54 GLY CA . 34298 1 392 . 1 1 54 54 GLY N N 15 105.363 0.067 . 1 . . 43 . A 54 GLY N . 34298 1 393 . 1 1 55 55 CYS H H 1 8.213 0.007 . 1 . . 143 . A 55 CYS H . 34298 1 394 . 1 1 55 55 CYS HA H 1 5.003 0.007 . 1 . . 151 . A 55 CYS HA . 34298 1 395 . 1 1 55 55 CYS HB2 H 1 2.844 0.006 . 2 . . 594 . A 55 CYS HB2 . 34298 1 396 . 1 1 55 55 CYS HB3 H 1 2.719 0.011 . 2 . . 593 . A 55 CYS HB3 . 34298 1 397 . 1 1 55 55 CYS CA C 13 58.666 . . 1 . . 314 . A 55 CYS CA . 34298 1 398 . 1 1 55 55 CYS N N 15 122.984 0.041 . 1 . . 142 . A 55 CYS N . 34298 1 399 . 1 1 56 56 ASP H H 1 8.518 0.006 . 1 . . 144 . A 56 ASP H . 34298 1 400 . 1 1 56 56 ASP HA H 1 4.771 0.023 . 1 . . 209 . A 56 ASP HA . 34298 1 401 . 1 1 56 56 ASP HB2 H 1 2.649 0.007 . 2 . . 596 . A 56 ASP HB2 . 34298 1 402 . 1 1 56 56 ASP HB3 H 1 2.484 0.004 . 2 . . 595 . A 56 ASP HB3 . 34298 1 403 . 1 1 56 56 ASP C C 13 176.394 . . 1 . . 410 . A 56 ASP C . 34298 1 404 . 1 1 56 56 ASP CA C 13 57.057 . . 1 . . 315 . A 56 ASP CA . 34298 1 405 . 1 1 56 56 ASP N N 15 117.360 0.12 . 1 . . 145 . A 56 ASP N . 34298 1 406 . 1 1 57 57 GLY H H 1 7.293 0.006 . 1 . . 433 . A 57 GLY H . 34298 1 407 . 1 1 57 57 GLY HA2 H 1 3.864 0.01 . 2 . . 600 . A 57 GLY HA2 . 34298 1 408 . 1 1 57 57 GLY HA3 H 1 3.850 0.014 . 2 . . 599 . A 57 GLY HA3 . 34298 1 409 . 1 1 57 57 GLY CA C 13 44.856 . . 1 . . 435 . A 57 GLY CA . 34298 1 410 . 1 1 57 57 GLY N N 15 101.847 0.059 . 1 . . 434 . A 57 GLY N . 34298 1 411 . 1 1 58 58 CYS H H 1 9.609 0.007 . 1 . . 112 . A 58 CYS H . 34298 1 412 . 1 1 58 58 CYS HA H 1 5.052 0.002 . 1 . . 212 . A 58 CYS HA . 34298 1 413 . 1 1 58 58 CYS HB2 H 1 2.940 0.009 . 2 . . 602 . A 58 CYS HB2 . 34298 1 414 . 1 1 58 58 CYS HB3 H 1 2.653 0.005 . 2 . . 601 . A 58 CYS HB3 . 34298 1 415 . 1 1 58 58 CYS C C 13 174.183 . . 1 . . 412 . A 58 CYS C . 34298 1 416 . 1 1 58 58 CYS CA C 13 54.368 . . 1 . . 241 . A 58 CYS CA . 34298 1 417 . 1 1 58 58 CYS N N 15 122.536 0.034 . 1 . . 113 . A 58 CYS N . 34298 1 418 . 1 1 59 59 SER H H 1 9.169 0.006 . 1 . . 74 . A 59 SER H . 34298 1 419 . 1 1 59 59 SER HA H 1 4.611 0.014 . 1 . . 191 . A 59 SER HA . 34298 1 420 . 1 1 59 59 SER HB2 H 1 3.616 . . 1 . . 604 . A 59 SER HB2 . 34298 1 421 . 1 1 59 59 SER HB3 H 1 3.616 . . 1 . . 603 . A 59 SER HB3 . 34298 1 422 . 1 1 59 59 SER C C 13 176.585 . . 1 . . 413 . A 59 SER C . 34298 1 423 . 1 1 59 59 SER CA C 13 57.883 . . 1 . . 253 . A 59 SER CA . 34298 1 424 . 1 1 59 59 SER N N 15 124.696 0.047 . 1 . . 75 . A 59 SER N . 34298 1 425 . 1 1 60 60 THR H H 1 8.916 0.007 . 1 . . 60 . A 60 THR H . 34298 1 426 . 1 1 60 60 THR HA H 1 4.088 0.004 . 1 . . 183 . A 60 THR HA . 34298 1 427 . 1 1 60 60 THR HB H 1 4.761 0.02 . 1 . . 605 . A 60 THR HB . 34298 1 428 . 1 1 60 60 THR HG21 H 1 1.325 0.001 . 1 . . 638 . A 60 THR HG21 . 34298 1 429 . 1 1 60 60 THR HG22 H 1 1.325 0.001 . 1 . . 638 . A 60 THR HG22 . 34298 1 430 . 1 1 60 60 THR HG23 H 1 1.325 0.001 . 1 . . 638 . A 60 THR HG23 . 34298 1 431 . 1 1 60 60 THR C C 13 175.888 . . 1 . . 414 . A 60 THR C . 34298 1 432 . 1 1 60 60 THR CA C 13 64.730 . . 1 . . 238 . A 60 THR CA . 34298 1 433 . 1 1 60 60 THR N N 15 114.676 0.073 . 1 . . 61 . A 60 THR N . 34298 1 434 . 1 1 61 61 SER H H 1 7.949 0.005 . 1 . . 1 . A 61 SER H . 34298 1 435 . 1 1 61 61 SER HA H 1 4.533 0.013 . 1 . . 173 . A 61 SER HA . 34298 1 436 . 1 1 61 61 SER HB2 H 1 3.880 0.001 . 2 . . 607 . A 61 SER HB2 . 34298 1 437 . 1 1 61 61 SER HB3 H 1 3.881 0.002 . 2 . . 606 . A 61 SER HB3 . 34298 1 438 . 1 1 61 61 SER C C 13 174.451 . . 1 . . 415 . A 61 SER C . 34298 1 439 . 1 1 61 61 SER CA C 13 58.290 . . 1 . . 286 . A 61 SER CA . 34298 1 440 . 1 1 61 61 SER N N 15 114.883 0.051 . 1 . . 48 . A 61 SER N . 34298 1 441 . 1 1 62 62 GLY H H 1 8.180 0.007 . 1 . . 128 . A 62 GLY H . 34298 1 442 . 1 1 62 62 GLY HA2 H 1 3.800 0.005 . 2 . . 228 . A 62 GLY HA2 . 34298 1 443 . 1 1 62 62 GLY HA3 H 1 4.095 0.017 . 2 . . 227 . A 62 GLY HA3 . 34298 1 444 . 1 1 62 62 GLY C C 13 175.318 . . 1 . . 416 . A 62 GLY C . 34298 1 445 . 1 1 62 62 GLY CA C 13 46.779 . . 1 . . 259 . A 62 GLY CA . 34298 1 446 . 1 1 62 62 GLY N N 15 110.688 0.046 . 1 . . 129 . A 62 GLY N . 34298 1 447 . 1 1 63 63 VAL H H 1 7.137 0.006 . 1 . . 120 . A 63 VAL H . 34298 1 448 . 1 1 63 63 VAL HA H 1 5.370 0.004 . 1 . . 216 . A 63 VAL HA . 34298 1 449 . 1 1 63 63 VAL HB H 1 1.644 0.007 . 1 . . 640 . A 63 VAL HB . 34298 1 450 . 1 1 63 63 VAL HG11 H 1 0.643 0.022 . 2 . . 609 . A 63 VAL HG11 . 34298 1 451 . 1 1 63 63 VAL HG12 H 1 0.643 0.022 . 2 . . 609 . A 63 VAL HG12 . 34298 1 452 . 1 1 63 63 VAL HG13 H 1 0.643 0.022 . 2 . . 609 . A 63 VAL HG13 . 34298 1 453 . 1 1 63 63 VAL HG21 H 1 0.639 0.02 . 2 . . 610 . A 63 VAL HG21 . 34298 1 454 . 1 1 63 63 VAL HG22 H 1 0.639 0.02 . 2 . . 610 . A 63 VAL HG22 . 34298 1 455 . 1 1 63 63 VAL HG23 H 1 0.639 0.02 . 2 . . 610 . A 63 VAL HG23 . 34298 1 456 . 1 1 63 63 VAL C C 13 176.969 . . 1 . . 417 . A 63 VAL C . 34298 1 457 . 1 1 63 63 VAL CA C 13 58.505 . . 1 . . 237 . A 63 VAL CA . 34298 1 458 . 1 1 63 63 VAL N N 15 110.745 0.043 . 1 . . 121 . A 63 VAL N . 34298 1 459 . 1 1 64 64 CYS H H 1 9.169 0.007 . 1 . . 4 . A 64 CYS H . 34298 1 460 . 1 1 64 64 CYS HA H 1 5.373 0.004 . 1 . . 152 . A 64 CYS HA . 34298 1 461 . 1 1 64 64 CYS HB2 H 1 2.689 0.006 . 2 . . 612 . A 64 CYS HB2 . 34298 1 462 . 1 1 64 64 CYS HB3 H 1 3.216 0.011 . 2 . . 611 . A 64 CYS HB3 . 34298 1 463 . 1 1 64 64 CYS C C 13 175.824 . . 1 . . 418 . A 64 CYS C . 34298 1 464 . 1 1 64 64 CYS CA C 13 54.097 . . 1 . . 317 . A 64 CYS CA . 34298 1 465 . 1 1 64 64 CYS N N 15 120.059 0.043 . 1 . . 5 . A 64 CYS N . 34298 1 466 . 1 1 65 65 VAL H H 1 8.822 0.006 . 1 . . 40 . A 65 VAL H . 34298 1 467 . 1 1 65 65 VAL HA H 1 4.653 0.004 . 1 . . 167 . A 65 VAL HA . 34298 1 468 . 1 1 65 65 VAL HB H 1 2.051 0.001 . 1 . . 613 . A 65 VAL HB . 34298 1 469 . 1 1 65 65 VAL HG11 H 1 0.725 0.015 . 2 . . 614 . A 65 VAL HG11 . 34298 1 470 . 1 1 65 65 VAL HG12 H 1 0.725 0.015 . 2 . . 614 . A 65 VAL HG12 . 34298 1 471 . 1 1 65 65 VAL HG13 H 1 0.725 0.015 . 2 . . 614 . A 65 VAL HG13 . 34298 1 472 . 1 1 65 65 VAL HG21 H 1 0.874 0.008 . 2 . . 615 . A 65 VAL HG21 . 34298 1 473 . 1 1 65 65 VAL HG22 H 1 0.874 0.008 . 2 . . 615 . A 65 VAL HG22 . 34298 1 474 . 1 1 65 65 VAL HG23 H 1 0.874 0.008 . 2 . . 615 . A 65 VAL HG23 . 34298 1 475 . 1 1 65 65 VAL C C 13 174.702 . . 1 . . 421 . A 65 VAL C . 34298 1 476 . 1 1 65 65 VAL CA C 13 59.852 . . 1 . . 268 . A 65 VAL CA . 34298 1 477 . 1 1 65 65 VAL N N 15 116.426 0.049 . 1 . . 41 . A 65 VAL N . 34298 1 478 . 1 1 66 66 LEU H H 1 8.626 0.005 . 1 . . 10 . A 66 LEU H . 34298 1 479 . 1 1 66 66 LEU HA H 1 4.669 0.001 . 1 . . 153 . A 66 LEU HA . 34298 1 480 . 1 1 66 66 LEU HB3 H 1 1.601 0.004 . 1 . . 616 . A 66 LEU HB3 . 34298 1 481 . 1 1 66 66 LEU CA C 13 54.269 . . 1 . . 294 . A 66 LEU CA . 34298 1 482 . 1 1 66 66 LEU N N 15 125.415 0.082 . 1 . . 11 . A 66 LEU N . 34298 1 483 . 1 1 67 67 SER H H 1 9.624 0.012 . 1 . . 95 . A 67 SER H . 34298 1 484 . 1 1 67 67 SER HA H 1 4.410 0.013 . 1 . . 201 . A 67 SER HA . 34298 1 485 . 1 1 67 67 SER HB2 H 1 3.718 0.003 . 2 . . 618 . A 67 SER HB2 . 34298 1 486 . 1 1 67 67 SER HB3 H 1 3.845 0.007 . 2 . . 617 . A 67 SER HB3 . 34298 1 487 . 1 1 67 67 SER C C 13 176.529 . . 1 . . 420 . A 67 SER C . 34298 1 488 . 1 1 67 67 SER CA C 13 58.597 . . 1 . . 261 . A 67 SER CA . 34298 1 489 . 1 1 67 67 SER N N 15 120.617 0.054 . 1 . . 96 . A 67 SER N . 34298 1 490 . 1 1 68 68 SER H H 1 8.488 0.014 . 1 . . 99 . A 68 SER H . 34298 1 491 . 1 1 68 68 SER HA H 1 4.634 0.003 . 1 . . 204 . A 68 SER HA . 34298 1 492 . 1 1 68 68 SER HB3 H 1 4.301 0.002 . 1 . . 619 . A 68 SER HB3 . 34298 1 493 . 1 1 68 68 SER C C 13 174.519 . . 1 . . 422 . A 68 SER C . 34298 1 494 . 1 1 68 68 SER N N 15 118.712 0.083 . 1 . . 100 . A 68 SER N . 34298 1 495 . 1 1 69 69 LEU H H 1 8.006 0.008 . 1 . . 36 . A 69 LEU H . 34298 1 496 . 1 1 69 69 LEU HA H 1 4.192 0.004 . 1 . . 166 . A 69 LEU HA . 34298 1 497 . 1 1 69 69 LEU HB2 H 1 1.400 . . 2 . . 622 . A 69 LEU HB2 . 34298 1 498 . 1 1 69 69 LEU HB3 H 1 1.402 0.002 . 2 . . 621 . A 69 LEU HB3 . 34298 1 499 . 1 1 69 69 LEU CA C 13 55.419 . . 1 . . 277 . A 69 LEU CA . 34298 1 500 . 1 1 69 69 LEU N N 15 122.223 0.083 . 1 . . 37 . A 69 LEU N . 34298 1 stop_ save_