data_19027 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19027 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for rubredoxin type protein from Mycobacterium ulcerans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-11 _Entry.Accession_date 2013-02-11 _Entry.Last_release_date 2013-03-12 _Entry.Original_release_date 2013-03-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 10 STRUCTURES' _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.Entry_ID 1 'Ravi P' Barnwal . . . 19027 2 Gabriele Varani . . . 19027 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Seattle Structural Genomics Center for Infectious Disease' . 19027 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 19027 rubredoxin . 19027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 206 19027 '15N chemical shifts' 51 19027 '1H chemical shifts' 286 19027 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 . . 2013-03-12 2013-02-11 original author . 19027 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M4Y 'BMRB Entry Tracking System' 19027 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19027 _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 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for rubredoxin type protein from Mycobacterium ulcerans' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Ravi P' Barnwal . . . 19027 1 2 Gabriele Varani . . . 19027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19027 _Assembly.ID 1 _Assembly.Name 'rubredoxin type protein from Mycobacterium ulcerans' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 rubredoxin_type_protein 1 $rubredoxin_type_protein A . yes native no no . . . 19027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rubredoxin_type_protein _Entity.Sf_category entity _Entity.Sf_framecode rubredoxin_type_protein _Entity.Entry_ID 19027 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rubredoxin_type_protein _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 ; MTAYRCPVCDYTYDEGKGDP REGFPAGTRWDQIPDDWCCP DCSVREKVDFERMGGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6462.213 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M4Y . "Rubredoxin Type Protein From Mycobacterium Ulcerans" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 2 no EMBL CDM75406 . "rubredoxin RubA [Mycobacterium marinum E11]" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 3 no GB ABL04927 . "rubredoxin RubA [Mycobacterium ulcerans Agy99]" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 4 no GB ACC39750 . "rubredoxin RubA [Mycobacterium marinum M]" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 5 no GB AGC61411 . "rubredoxin RubA [Mycobacterium liflandii 128FXT]" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 6 no GB EPQ48959 . "Rubredoxin [Mycobacterium sp. 012931]" . . . . . 100.00 56 98.21 98.21 3.54e-31 . . . . 19027 1 7 no GB EPQ70501 . "Rubredoxin [Mycobacterium marinum str. Europe]" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 8 no REF WP_011740542 . "MULTISPECIES: rubredoxin [Mycobacterium]" . . . . . 100.00 56 100.00 100.00 5.18e-32 . . . . 19027 1 9 no REF WP_020788371 . "Rubredoxin [Mycobacterium sp. 012931]" . . . . . 100.00 56 98.21 98.21 3.54e-31 . . . . 19027 1 stop_ 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 1 MET . 19027 1 2 2 THR . 19027 1 3 3 ALA . 19027 1 4 4 TYR . 19027 1 5 5 ARG . 19027 1 6 6 CYS . 19027 1 7 7 PRO . 19027 1 8 8 VAL . 19027 1 9 9 CYS . 19027 1 10 10 ASP . 19027 1 11 11 TYR . 19027 1 12 12 THR . 19027 1 13 13 TYR . 19027 1 14 14 ASP . 19027 1 15 15 GLU . 19027 1 16 16 GLY . 19027 1 17 17 LYS . 19027 1 18 18 GLY . 19027 1 19 19 ASP . 19027 1 20 20 PRO . 19027 1 21 21 ARG . 19027 1 22 22 GLU . 19027 1 23 23 GLY . 19027 1 24 24 PHE . 19027 1 25 25 PRO . 19027 1 26 26 ALA . 19027 1 27 27 GLY . 19027 1 28 28 THR . 19027 1 29 29 ARG . 19027 1 30 30 TRP . 19027 1 31 31 ASP . 19027 1 32 32 GLN . 19027 1 33 33 ILE . 19027 1 34 34 PRO . 19027 1 35 35 ASP . 19027 1 36 36 ASP . 19027 1 37 37 TRP . 19027 1 38 38 CYS . 19027 1 39 39 CYS . 19027 1 40 40 PRO . 19027 1 41 41 ASP . 19027 1 42 42 CYS . 19027 1 43 43 SER . 19027 1 44 44 VAL . 19027 1 45 45 ARG . 19027 1 46 46 GLU . 19027 1 47 47 LYS . 19027 1 48 48 VAL . 19027 1 49 49 ASP . 19027 1 50 50 PHE . 19027 1 51 51 GLU . 19027 1 52 52 ARG . 19027 1 53 53 MET . 19027 1 54 54 GLY . 19027 1 55 55 GLY . 19027 1 56 56 LYS . 19027 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 19027 1 . THR 2 2 19027 1 . ALA 3 3 19027 1 . TYR 4 4 19027 1 . ARG 5 5 19027 1 . CYS 6 6 19027 1 . PRO 7 7 19027 1 . VAL 8 8 19027 1 . CYS 9 9 19027 1 . ASP 10 10 19027 1 . TYR 11 11 19027 1 . THR 12 12 19027 1 . TYR 13 13 19027 1 . ASP 14 14 19027 1 . GLU 15 15 19027 1 . GLY 16 16 19027 1 . LYS 17 17 19027 1 . GLY 18 18 19027 1 . ASP 19 19 19027 1 . PRO 20 20 19027 1 . ARG 21 21 19027 1 . GLU 22 22 19027 1 . GLY 23 23 19027 1 . PHE 24 24 19027 1 . PRO 25 25 19027 1 . ALA 26 26 19027 1 . GLY 27 27 19027 1 . THR 28 28 19027 1 . ARG 29 29 19027 1 . TRP 30 30 19027 1 . ASP 31 31 19027 1 . GLN 32 32 19027 1 . ILE 33 33 19027 1 . PRO 34 34 19027 1 . ASP 35 35 19027 1 . ASP 36 36 19027 1 . TRP 37 37 19027 1 . CYS 38 38 19027 1 . CYS 39 39 19027 1 . PRO 40 40 19027 1 . ASP 41 41 19027 1 . CYS 42 42 19027 1 . SER 43 43 19027 1 . VAL 44 44 19027 1 . ARG 45 45 19027 1 . GLU 46 46 19027 1 . LYS 47 47 19027 1 . VAL 48 48 19027 1 . ASP 49 49 19027 1 . PHE 50 50 19027 1 . GLU 51 51 19027 1 . ARG 52 52 19027 1 . MET 53 53 19027 1 . GLY 54 54 19027 1 . GLY 55 55 19027 1 . LYS 56 56 19027 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 19027 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $rubredoxin_type_protein . 1809 organism . 'Mycobacterium ulcerans' 'High GC Gram+' . . Bacteria . Mycobacterium ulcerans . . . . . . . . . . . . . . . . . . . . . 19027 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 19027 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $rubredoxin_type_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28a-AVA . . . . . . 19027 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19027 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'rubredoxin type protein' '[U-98% 15N]' . . 1 $rubredoxin_type_protein . . 1.2 . . mM . . . . 19027 1 2 'rubredoxin type protein' '[U-95% 13C; U-95% 15N]' . . 1 $rubredoxin_type_protein . . 1.4 . . mM . . . . 19027 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19027 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19027 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 19027 _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 pH 7 . pH 19027 1 pressure 1 . atm 19027 1 temperature 298 . K 19027 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19027 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19027 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19027 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19027 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19027 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19027 2 processing 19027 2 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 19027 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19027 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19027 3 'data analysis' 19027 3 'peak picking' 19027 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19027 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19027 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 500 . . . 19027 1 2 spectrometer_2 Bruker Avance . 600 . . . 19027 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 19027 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19027 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19027 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19027 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19027 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19027 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19027 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19027 1 2 '2D 1H-13C HSQC' . . . 19027 1 3 '3D CBCA(CO)NH' . . . 19027 1 4 '3D HNCO' . . . 19027 1 5 '3D HNCACB' . . . 19027 1 6 '3D HCCH-TOCSY' . . . 19027 1 7 '3D 1H-15N NOESY' . . . 19027 1 8 '3D 1H-13C NOESY' . . . 19027 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.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 MET HA H 1 4.532 0.05 . 1 . . . A 1 MET HA . 19027 1 2 . 1 1 1 1 MET HB3 H 1 1.986 0.05 . 1 . . . A 1 MET HB3 . 19027 1 3 . 1 1 1 1 MET HG3 H 1 2.536 0.05 . 1 . . . A 1 MET HG3 . 19027 1 4 . 1 1 1 1 MET HE1 H 1 2.376 0.05 . 1 . . . A 1 MET HE1 . 19027 1 5 . 1 1 1 1 MET HE2 H 1 2.376 0.05 . 1 . . . A 1 MET HE2 . 19027 1 6 . 1 1 1 1 MET HE3 H 1 2.376 0.05 . 1 . . . A 1 MET HE3 . 19027 1 7 . 1 1 1 1 MET C C 13 175.970 0.10 . 1 . . . A 1 MET C . 19027 1 8 . 1 1 1 1 MET CA C 13 56.739 0.10 . 1 . . . A 1 MET CA . 19027 1 9 . 1 1 1 1 MET CB C 13 34.430 0.10 . 1 . . . A 1 MET CB . 19027 1 10 . 1 1 2 2 THR H H 1 9.154 0.05 . 1 . . . A 2 THR H . 19027 1 11 . 1 1 2 2 THR HA H 1 4.410 0.05 . 1 . . . A 2 THR HA . 19027 1 12 . 1 1 2 2 THR HB H 1 3.855 0.05 . 1 . . . A 2 THR HB . 19027 1 13 . 1 1 2 2 THR HG21 H 1 0.887 0.05 . 1 . . . A 2 THR HG21 . 19027 1 14 . 1 1 2 2 THR HG22 H 1 0.887 0.05 . 1 . . . A 2 THR HG22 . 19027 1 15 . 1 1 2 2 THR HG23 H 1 0.887 0.05 . 1 . . . A 2 THR HG23 . 19027 1 16 . 1 1 2 2 THR C C 13 171.369 0.10 . 1 . . . A 2 THR C . 19027 1 17 . 1 1 2 2 THR CA C 13 61.966 0.10 . 1 . . . A 2 THR CA . 19027 1 18 . 1 1 2 2 THR CB C 13 71.197 0.10 . 1 . . . A 2 THR CB . 19027 1 19 . 1 1 2 2 THR CG2 C 13 21.765 0.10 . 1 . . . A 2 THR CG2 . 19027 1 20 . 1 1 2 2 THR N N 15 119.701 0.10 . 1 . . . A 2 THR N . 19027 1 21 . 1 1 3 3 ALA H H 1 8.067 0.05 . 1 . . . A 3 ALA H . 19027 1 22 . 1 1 3 3 ALA HA H 1 5.485 0.05 . 1 . . . A 3 ALA HA . 19027 1 23 . 1 1 3 3 ALA HB1 H 1 1.083 0.05 . 1 . . . A 3 ALA HB1 . 19027 1 24 . 1 1 3 3 ALA HB2 H 1 1.083 0.05 . 1 . . . A 3 ALA HB2 . 19027 1 25 . 1 1 3 3 ALA HB3 H 1 1.083 0.05 . 1 . . . A 3 ALA HB3 . 19027 1 26 . 1 1 3 3 ALA C C 13 174.550 0.10 . 1 . . . A 3 ALA C . 19027 1 27 . 1 1 3 3 ALA CA C 13 51.136 0.10 . 1 . . . A 3 ALA CA . 19027 1 28 . 1 1 3 3 ALA CB C 13 23.236 0.10 . 1 . . . A 3 ALA CB . 19027 1 29 . 1 1 3 3 ALA N N 15 125.223 0.10 . 1 . . . A 3 ALA N . 19027 1 30 . 1 1 4 4 TYR H H 1 9.008 0.05 . 1 . . . A 4 TYR H . 19027 1 31 . 1 1 4 4 TYR HA H 1 4.834 0.05 . 1 . . . A 4 TYR HA . 19027 1 32 . 1 1 4 4 TYR HB2 H 1 2.060 0.05 . 1 . . . A 4 TYR HB2 . 19027 1 33 . 1 1 4 4 TYR HB3 H 1 2.247 0.05 . 1 . . . A 4 TYR HB3 . 19027 1 34 . 1 1 4 4 TYR HD1 H 1 6.141 0.05 . 1 . . . A 4 TYR HD1 . 19027 1 35 . 1 1 4 4 TYR HD2 H 1 6.141 0.05 . 1 . . . A 4 TYR HD2 . 19027 1 36 . 1 1 4 4 TYR C C 13 174.331 0.10 . 1 . . . A 4 TYR C . 19027 1 37 . 1 1 4 4 TYR CA C 13 57.792 0.10 . 1 . . . A 4 TYR CA . 19027 1 38 . 1 1 4 4 TYR CB C 13 44.073 0.10 . 1 . . . A 4 TYR CB . 19027 1 39 . 1 1 4 4 TYR N N 15 119.327 0.10 . 1 . . . A 4 TYR N . 19027 1 40 . 1 1 5 5 ARG H H 1 9.374 0.05 . 1 . . . A 5 ARG H . 19027 1 41 . 1 1 5 5 ARG HA H 1 5.482 0.05 . 1 . . . A 5 ARG HA . 19027 1 42 . 1 1 5 5 ARG HB2 H 1 1.669 0.05 . 1 . . . A 5 ARG HB2 . 19027 1 43 . 1 1 5 5 ARG HB3 H 1 1.496 0.05 . 1 . . . A 5 ARG HB3 . 19027 1 44 . 1 1 5 5 ARG HG3 H 1 1.279 0.05 . 1 . . . A 5 ARG HG3 . 19027 1 45 . 1 1 5 5 ARG HD2 H 1 3.049 0.05 . 1 . . . A 5 ARG HD2 . 19027 1 46 . 1 1 5 5 ARG HD3 H 1 2.972 0.05 . 1 . . . A 5 ARG HD3 . 19027 1 47 . 1 1 5 5 ARG C C 13 174.456 0.10 . 1 . . . A 5 ARG C . 19027 1 48 . 1 1 5 5 ARG CA C 13 54.571 0.10 . 1 . . . A 5 ARG CA . 19027 1 49 . 1 1 5 5 ARG CB C 13 36.478 0.10 . 1 . . . A 5 ARG CB . 19027 1 50 . 1 1 5 5 ARG CG C 13 27.434 0.10 . 1 . . . A 5 ARG CG . 19027 1 51 . 1 1 5 5 ARG CD C 13 44.308 0.10 . 1 . . . A 5 ARG CD . 19027 1 52 . 1 1 5 5 ARG N N 15 122.617 0.10 . 1 . . . A 5 ARG N . 19027 1 53 . 1 1 6 6 CYS H H 1 9.180 0.05 . 1 . . . A 6 CYS H . 19027 1 54 . 1 1 6 6 CYS HA H 1 3.306 0.05 . 1 . . . A 6 CYS HA . 19027 1 55 . 1 1 6 6 CYS CA C 13 57.218 0.10 . 1 . . . A 6 CYS CA . 19027 1 56 . 1 1 6 6 CYS CB C 13 32.612 0.10 . 1 . . . A 6 CYS CB . 19027 1 57 . 1 1 6 6 CYS N N 15 131.493 0.10 . 1 . . . A 6 CYS N . 19027 1 58 . 1 1 7 7 PRO HA H 1 4.383 0.05 . 1 . . . A 7 PRO HA . 19027 1 59 . 1 1 7 7 PRO HB2 H 1 2.176 0.05 . 1 . . . A 7 PRO HB2 . 19027 1 60 . 1 1 7 7 PRO HG2 H 1 1.939 0.05 . 1 . . . A 7 PRO HG2 . 19027 1 61 . 1 1 7 7 PRO HG3 H 1 2.002 0.05 . 1 . . . A 7 PRO HG3 . 19027 1 62 . 1 1 7 7 PRO HD3 H 1 3.496 0.05 . 1 . . . A 7 PRO HD3 . 19027 1 63 . 1 1 7 7 PRO C C 13 177.281 0.10 . 1 . . . A 7 PRO C . 19027 1 64 . 1 1 7 7 PRO CA C 13 64.699 0.10 . 1 . . . A 7 PRO CA . 19027 1 65 . 1 1 7 7 PRO CB C 13 33.138 0.10 . 1 . . . A 7 PRO CB . 19027 1 66 . 1 1 7 7 PRO CG C 13 28.106 0.10 . 1 . . . A 7 PRO CG . 19027 1 67 . 1 1 7 7 PRO CD C 13 50.625 0.10 . 1 . . . A 7 PRO CD . 19027 1 68 . 1 1 8 8 VAL H H 1 9.396 0.05 . 1 . . . A 8 VAL H . 19027 1 69 . 1 1 8 8 VAL HA H 1 3.865 0.05 . 1 . . . A 8 VAL HA . 19027 1 70 . 1 1 8 8 VAL HB H 1 2.241 0.05 . 1 . . . A 8 VAL HB . 19027 1 71 . 1 1 8 8 VAL HG11 H 1 0.748 0.05 . 1 . . . A 8 VAL HG11 . 19027 1 72 . 1 1 8 8 VAL HG12 H 1 0.748 0.05 . 1 . . . A 8 VAL HG12 . 19027 1 73 . 1 1 8 8 VAL HG13 H 1 0.748 0.05 . 1 . . . A 8 VAL HG13 . 19027 1 74 . 1 1 8 8 VAL HG21 H 1 0.699 0.05 . 1 . . . A 8 VAL HG21 . 19027 1 75 . 1 1 8 8 VAL HG22 H 1 0.699 0.05 . 1 . . . A 8 VAL HG22 . 19027 1 76 . 1 1 8 8 VAL HG23 H 1 0.699 0.05 . 1 . . . A 8 VAL HG23 . 19027 1 77 . 1 1 8 8 VAL C C 13 177.405 0.10 . 1 . . . A 8 VAL C . 19027 1 78 . 1 1 8 8 VAL CA C 13 66.224 0.10 . 1 . . . A 8 VAL CA . 19027 1 79 . 1 1 8 8 VAL CB C 13 33.281 0.10 . 1 . . . A 8 VAL CB . 19027 1 80 . 1 1 8 8 VAL CG1 C 13 24.123 0.10 . 1 . . . A 8 VAL CG1 . 19027 1 81 . 1 1 8 8 VAL CG2 C 13 21.845 0.10 . 1 . . . A 8 VAL CG2 . 19027 1 82 . 1 1 8 8 VAL N N 15 125.048 0.10 . 1 . . . A 8 VAL N . 19027 1 83 . 1 1 9 9 CYS H H 1 8.536 0.05 . 1 . . . A 9 CYS H . 19027 1 84 . 1 1 9 9 CYS HA H 1 4.843 0.05 . 1 . . . A 9 CYS HA . 19027 1 85 . 1 1 9 9 CYS HB2 H 1 2.401 0.05 . 1 . . . A 9 CYS HB2 . 19027 1 86 . 1 1 9 9 CYS HB3 H 1 3.186 0.05 . 1 . . . A 9 CYS HB3 . 19027 1 87 . 1 1 9 9 CYS C C 13 176.232 0.10 . 1 . . . A 9 CYS C . 19027 1 88 . 1 1 9 9 CYS CA C 13 59.872 0.10 . 1 . . . A 9 CYS CA . 19027 1 89 . 1 1 9 9 CYS CB C 13 33.899 0.10 . 1 . . . A 9 CYS CB . 19027 1 90 . 1 1 9 9 CYS N N 15 121.339 0.10 . 1 . . . A 9 CYS N . 19027 1 91 . 1 1 10 10 ASP H H 1 7.829 0.05 . 1 . . . A 10 ASP H . 19027 1 92 . 1 1 10 10 ASP HA H 1 4.231 0.05 . 1 . . . A 10 ASP HA . 19027 1 93 . 1 1 10 10 ASP HB3 H 1 2.854 0.05 . 1 . . . A 10 ASP HB3 . 19027 1 94 . 1 1 10 10 ASP C C 13 175.398 0.10 . 1 . . . A 10 ASP C . 19027 1 95 . 1 1 10 10 ASP CA C 13 58.005 0.10 . 1 . . . A 10 ASP CA . 19027 1 96 . 1 1 10 10 ASP CB C 13 41.320 0.10 . 1 . . . A 10 ASP CB . 19027 1 97 . 1 1 10 10 ASP N N 15 118.066 0.10 . 1 . . . A 10 ASP N . 19027 1 98 . 1 1 11 11 TYR H H 1 9.158 0.05 . 1 . . . A 11 TYR H . 19027 1 99 . 1 1 11 11 TYR HA H 1 4.163 0.05 . 1 . . . A 11 TYR HA . 19027 1 100 . 1 1 11 11 TYR HB2 H 1 3.240 0.05 . 1 . . . A 11 TYR HB2 . 19027 1 101 . 1 1 11 11 TYR HB3 H 1 3.076 0.05 . 1 . . . A 11 TYR HB3 . 19027 1 102 . 1 1 11 11 TYR HD1 H 1 7.330 0.05 . 1 . . . A 11 TYR HD1 . 19027 1 103 . 1 1 11 11 TYR HD2 H 1 7.330 0.05 . 1 . . . A 11 TYR HD2 . 19027 1 104 . 1 1 11 11 TYR C C 13 174.865 0.10 . 1 . . . A 11 TYR C . 19027 1 105 . 1 1 11 11 TYR CA C 13 62.639 0.10 . 1 . . . A 11 TYR CA . 19027 1 106 . 1 1 11 11 TYR CB C 13 40.242 0.10 . 1 . . . A 11 TYR CB . 19027 1 107 . 1 1 11 11 TYR N N 15 127.926 0.10 . 1 . . . A 11 TYR N . 19027 1 108 . 1 1 12 12 THR H H 1 7.803 0.05 . 1 . . . A 12 THR H . 19027 1 109 . 1 1 12 12 THR HA H 1 5.097 0.05 . 1 . . . A 12 THR HA . 19027 1 110 . 1 1 12 12 THR HB H 1 3.646 0.05 . 1 . . . A 12 THR HB . 19027 1 111 . 1 1 12 12 THR HG21 H 1 0.851 0.05 . 1 . . . A 12 THR HG21 . 19027 1 112 . 1 1 12 12 THR HG22 H 1 0.851 0.05 . 1 . . . A 12 THR HG22 . 19027 1 113 . 1 1 12 12 THR HG23 H 1 0.851 0.05 . 1 . . . A 12 THR HG23 . 19027 1 114 . 1 1 12 12 THR C C 13 172.419 0.10 . 1 . . . A 12 THR C . 19027 1 115 . 1 1 12 12 THR CA C 13 61.689 0.10 . 1 . . . A 12 THR CA . 19027 1 116 . 1 1 12 12 THR CB C 13 72.538 0.10 . 1 . . . A 12 THR CB . 19027 1 117 . 1 1 12 12 THR CG2 C 13 21.473 0.10 . 1 . . . A 12 THR CG2 . 19027 1 118 . 1 1 12 12 THR N N 15 122.867 0.10 . 1 . . . A 12 THR N . 19027 1 119 . 1 1 13 13 TYR H H 1 9.633 0.05 . 1 . . . A 13 TYR H . 19027 1 120 . 1 1 13 13 TYR HA H 1 4.498 0.05 . 1 . . . A 13 TYR HA . 19027 1 121 . 1 1 13 13 TYR HB2 H 1 3.095 0.05 . 1 . . . A 13 TYR HB2 . 19027 1 122 . 1 1 13 13 TYR HB3 H 1 3.342 0.05 . 1 . . . A 13 TYR HB3 . 19027 1 123 . 1 1 13 13 TYR HD1 H 1 7.190 0.05 . 1 . . . A 13 TYR HD1 . 19027 1 124 . 1 1 13 13 TYR HD2 H 1 7.190 0.05 . 1 . . . A 13 TYR HD2 . 19027 1 125 . 1 1 13 13 TYR C C 13 172.434 0.10 . 1 . . . A 13 TYR C . 19027 1 126 . 1 1 13 13 TYR CA C 13 58.937 0.10 . 1 . . . A 13 TYR CA . 19027 1 127 . 1 1 13 13 TYR CB C 13 41.423 0.10 . 1 . . . A 13 TYR CB . 19027 1 128 . 1 1 13 13 TYR N N 15 128.551 0.10 . 1 . . . A 13 TYR N . 19027 1 129 . 1 1 14 14 ASP H H 1 8.871 0.05 . 1 . . . A 14 ASP H . 19027 1 130 . 1 1 14 14 ASP HA H 1 4.772 0.05 . 1 . . . A 14 ASP HA . 19027 1 131 . 1 1 14 14 ASP HB2 H 1 2.116 0.05 . 1 . . . A 14 ASP HB2 . 19027 1 132 . 1 1 14 14 ASP HB3 H 1 2.587 0.05 . 1 . . . A 14 ASP HB3 . 19027 1 133 . 1 1 14 14 ASP C C 13 175.913 0.10 . 1 . . . A 14 ASP C . 19027 1 134 . 1 1 14 14 ASP CA C 13 52.819 0.10 . 1 . . . A 14 ASP CA . 19027 1 135 . 1 1 14 14 ASP CB C 13 44.883 0.10 . 1 . . . A 14 ASP CB . 19027 1 136 . 1 1 14 14 ASP N N 15 130.010 0.10 . 1 . . . A 14 ASP N . 19027 1 137 . 1 1 15 15 GLU H H 1 8.513 0.05 . 1 . . . A 15 GLU H . 19027 1 138 . 1 1 15 15 GLU HA H 1 3.871 0.05 . 1 . . . A 15 GLU HA . 19027 1 139 . 1 1 15 15 GLU HB2 H 1 1.893 0.05 . 1 . . . A 15 GLU HB2 . 19027 1 140 . 1 1 15 15 GLU HB3 H 1 2.121 0.05 . 1 . . . A 15 GLU HB3 . 19027 1 141 . 1 1 15 15 GLU HG2 H 1 2.842 0.05 . 1 . . . A 15 GLU HG2 . 19027 1 142 . 1 1 15 15 GLU HG3 H 1 2.760 0.05 . 1 . . . A 15 GLU HG3 . 19027 1 143 . 1 1 15 15 GLU C C 13 177.377 0.10 . 1 . . . A 15 GLU C . 19027 1 144 . 1 1 15 15 GLU CA C 13 59.851 0.10 . 1 . . . A 15 GLU CA . 19027 1 145 . 1 1 15 15 GLU CB C 13 33.567 0.10 . 1 . . . A 15 GLU CB . 19027 1 146 . 1 1 15 15 GLU CG C 13 38.382 0.10 . 1 . . . A 15 GLU CG . 19027 1 147 . 1 1 15 15 GLU N N 15 124.543 0.10 . 1 . . . A 15 GLU N . 19027 1 148 . 1 1 16 16 GLY H H 1 8.415 0.05 . 1 . . . A 16 GLY H . 19027 1 149 . 1 1 16 16 GLY HA3 H 1 3.710 0.05 . 1 . . . A 16 GLY HA3 . 19027 1 150 . 1 1 16 16 GLY C C 13 175.805 0.10 . 1 . . . A 16 GLY C . 19027 1 151 . 1 1 16 16 GLY CA C 13 47.481 0.10 . 1 . . . A 16 GLY CA . 19027 1 152 . 1 1 16 16 GLY N N 15 101.955 0.10 . 1 . . . A 16 GLY N . 19027 1 153 . 1 1 17 17 LYS H H 1 7.518 0.05 . 1 . . . A 17 LYS H . 19027 1 154 . 1 1 17 17 LYS HA H 1 4.243 0.05 . 1 . . . A 17 LYS HA . 19027 1 155 . 1 1 17 17 LYS HB3 H 1 1.853 0.05 . 1 . . . A 17 LYS HB3 . 19027 1 156 . 1 1 17 17 LYS HG3 H 1 1.280 0.05 . 1 . . . A 17 LYS HG3 . 19027 1 157 . 1 1 17 17 LYS HD2 H 1 1.554 0.05 . 1 . . . A 17 LYS HD2 . 19027 1 158 . 1 1 17 17 LYS HD3 H 1 1.737 0.05 . 1 . . . A 17 LYS HD3 . 19027 1 159 . 1 1 17 17 LYS HE3 H 1 2.873 0.05 . 1 . . . A 17 LYS HE3 . 19027 1 160 . 1 1 17 17 LYS C C 13 178.731 0.10 . 1 . . . A 17 LYS C . 19027 1 161 . 1 1 17 17 LYS CA C 13 57.830 0.10 . 1 . . . A 17 LYS CA . 19027 1 162 . 1 1 17 17 LYS CB C 13 35.378 0.10 . 1 . . . A 17 LYS CB . 19027 1 163 . 1 1 17 17 LYS CG C 13 25.737 0.10 . 1 . . . A 17 LYS CG . 19027 1 164 . 1 1 17 17 LYS CD C 13 29.711 0.10 . 1 . . . A 17 LYS CD . 19027 1 165 . 1 1 17 17 LYS CE C 13 42.915 0.10 . 1 . . . A 17 LYS CE . 19027 1 166 . 1 1 17 17 LYS N N 15 118.967 0.10 . 1 . . . A 17 LYS N . 19027 1 167 . 1 1 18 18 GLY H H 1 8.340 0.05 . 1 . . . A 18 GLY H . 19027 1 168 . 1 1 18 18 GLY HA3 H 1 3.873 0.05 . 1 . . . A 18 GLY HA3 . 19027 1 169 . 1 1 18 18 GLY C C 13 174.014 0.10 . 1 . . . A 18 GLY C . 19027 1 170 . 1 1 18 18 GLY CA C 13 45.196 0.10 . 1 . . . A 18 GLY CA . 19027 1 171 . 1 1 18 18 GLY N N 15 105.920 0.10 . 1 . . . A 18 GLY N . 19027 1 172 . 1 1 19 19 ASP H H 1 9.398 0.05 . 1 . . . A 19 ASP H . 19027 1 173 . 1 1 19 19 ASP HA H 1 4.999 0.05 . 1 . . . A 19 ASP HA . 19027 1 174 . 1 1 19 19 ASP CA C 13 53.849 0.10 . 1 . . . A 19 ASP CA . 19027 1 175 . 1 1 19 19 ASP CB C 13 42.778 0.10 . 1 . . . A 19 ASP CB . 19027 1 176 . 1 1 19 19 ASP N N 15 115.186 0.10 . 1 . . . A 19 ASP N . 19027 1 177 . 1 1 20 20 PRO HA H 1 4.085 0.05 . 1 . . . A 20 PRO HA . 19027 1 178 . 1 1 20 20 PRO HB2 H 1 2.358 0.05 . 1 . . . A 20 PRO HB2 . 19027 1 179 . 1 1 20 20 PRO HB3 H 1 2.004 0.05 . 1 . . . A 20 PRO HB3 . 19027 1 180 . 1 1 20 20 PRO HG3 H 1 2.143 0.05 . 1 . . . A 20 PRO HG3 . 19027 1 181 . 1 1 20 20 PRO HD2 H 1 3.742 0.05 . 1 . . . A 20 PRO HD2 . 19027 1 182 . 1 1 20 20 PRO C C 13 179.781 0.10 . 1 . . . A 20 PRO C . 19027 1 183 . 1 1 20 20 PRO CA C 13 65.698 0.10 . 1 . . . A 20 PRO CA . 19027 1 184 . 1 1 20 20 PRO CB C 13 33.153 0.10 . 1 . . . A 20 PRO CB . 19027 1 185 . 1 1 20 20 PRO CG C 13 28.126 0.10 . 1 . . . A 20 PRO CG . 19027 1 186 . 1 1 20 20 PRO CD C 13 51.827 0.10 . 1 . . . A 20 PRO CD . 19027 1 187 . 1 1 21 21 ARG H H 1 8.130 0.05 . 1 . . . A 21 ARG H . 19027 1 188 . 1 1 21 21 ARG HA H 1 4.035 0.05 . 1 . . . A 21 ARG HA . 19027 1 189 . 1 1 21 21 ARG HB3 H 1 2.043 0.05 . 1 . . . A 21 ARG HB3 . 19027 1 190 . 1 1 21 21 ARG HG3 H 1 1.702 0.05 . 1 . . . A 21 ARG HG3 . 19027 1 191 . 1 1 21 21 ARG HD3 H 1 3.254 0.05 . 1 . . . A 21 ARG HD3 . 19027 1 192 . 1 1 21 21 ARG C C 13 178.035 0.10 . 1 . . . A 21 ARG C . 19027 1 193 . 1 1 21 21 ARG CA C 13 60.027 0.10 . 1 . . . A 21 ARG CA . 19027 1 194 . 1 1 21 21 ARG CB C 13 30.792 0.10 . 1 . . . A 21 ARG CB . 19027 1 195 . 1 1 21 21 ARG CG C 13 28.047 0.10 . 1 . . . A 21 ARG CG . 19027 1 196 . 1 1 21 21 ARG CD C 13 44.383 0.10 . 1 . . . A 21 ARG CD . 19027 1 197 . 1 1 21 21 ARG N N 15 119.558 0.10 . 1 . . . A 21 ARG N . 19027 1 198 . 1 1 22 22 GLU H H 1 7.351 0.05 . 1 . . . A 22 GLU H . 19027 1 199 . 1 1 22 22 GLU HA H 1 4.088 0.05 . 1 . . . A 22 GLU HA . 19027 1 200 . 1 1 22 22 GLU HB2 H 1 1.580 0.05 . 1 . . . A 22 GLU HB2 . 19027 1 201 . 1 1 22 22 GLU HB3 H 1 2.064 0.05 . 1 . . . A 22 GLU HB3 . 19027 1 202 . 1 1 22 22 GLU HG2 H 1 2.531 0.05 . 1 . . . A 22 GLU HG2 . 19027 1 203 . 1 1 22 22 GLU HG3 H 1 2.211 0.05 . 1 . . . A 22 GLU HG3 . 19027 1 204 . 1 1 22 22 GLU C C 13 175.223 0.10 . 1 . . . A 22 GLU C . 19027 1 205 . 1 1 22 22 GLU CA C 13 55.606 0.10 . 1 . . . A 22 GLU CA . 19027 1 206 . 1 1 22 22 GLU CB C 13 32.615 0.10 . 1 . . . A 22 GLU CB . 19027 1 207 . 1 1 22 22 GLU CG C 13 37.631 0.10 . 1 . . . A 22 GLU CG . 19027 1 208 . 1 1 22 22 GLU N N 15 115.743 0.10 . 1 . . . A 22 GLU N . 19027 1 209 . 1 1 23 23 GLY H H 1 7.418 0.05 . 1 . . . A 23 GLY H . 19027 1 210 . 1 1 23 23 GLY HA2 H 1 3.486 0.05 . 1 . . . A 23 GLY HA2 . 19027 1 211 . 1 1 23 23 GLY HA3 H 1 3.772 0.05 . 1 . . . A 23 GLY HA3 . 19027 1 212 . 1 1 23 23 GLY C C 13 173.653 0.10 . 1 . . . A 23 GLY C . 19027 1 213 . 1 1 23 23 GLY CA C 13 46.150 0.10 . 1 . . . A 23 GLY CA . 19027 1 214 . 1 1 23 23 GLY N N 15 104.201 0.10 . 1 . . . A 23 GLY N . 19027 1 215 . 1 1 24 24 PHE H H 1 7.332 0.05 . 1 . . . A 24 PHE H . 19027 1 216 . 1 1 24 24 PHE HA H 1 5.348 0.05 . 1 . . . A 24 PHE HA . 19027 1 217 . 1 1 24 24 PHE HB2 H 1 2.910 0.05 . 1 . . . A 24 PHE HB2 . 19027 1 218 . 1 1 24 24 PHE HB3 H 1 3.039 0.05 . 1 . . . A 24 PHE HB3 . 19027 1 219 . 1 1 24 24 PHE HD1 H 1 6.802 0.05 . 1 . . . A 24 PHE HD1 . 19027 1 220 . 1 1 24 24 PHE HD2 H 1 6.802 0.05 . 1 . . . A 24 PHE HD2 . 19027 1 221 . 1 1 24 24 PHE HE1 H 1 6.548 0.05 . 1 . . . A 24 PHE HE1 . 19027 1 222 . 1 1 24 24 PHE HE2 H 1 6.548 0.05 . 1 . . . A 24 PHE HE2 . 19027 1 223 . 1 1 24 24 PHE CA C 13 52.426 0.10 . 1 . . . A 24 PHE CA . 19027 1 224 . 1 1 24 24 PHE CB C 13 40.179 0.10 . 1 . . . A 24 PHE CB . 19027 1 225 . 1 1 24 24 PHE CD1 C 13 132.219 0.10 . 1 . . . A 24 PHE CD1 . 19027 1 226 . 1 1 24 24 PHE CD2 C 13 132.219 0.10 . 1 . . . A 24 PHE CD2 . 19027 1 227 . 1 1 24 24 PHE N N 15 119.913 0.10 . 1 . . . A 24 PHE N . 19027 1 228 . 1 1 25 25 PRO HA H 1 4.380 0.05 . 1 . . . A 25 PRO HA . 19027 1 229 . 1 1 25 25 PRO HB2 H 1 1.837 0.05 . 1 . . . A 25 PRO HB2 . 19027 1 230 . 1 1 25 25 PRO HB3 H 1 2.293 0.05 . 1 . . . A 25 PRO HB3 . 19027 1 231 . 1 1 25 25 PRO HG3 H 1 1.795 0.05 . 1 . . . A 25 PRO HG3 . 19027 1 232 . 1 1 25 25 PRO HD2 H 1 3.954 0.05 . 1 . . . A 25 PRO HD2 . 19027 1 233 . 1 1 25 25 PRO HD3 H 1 3.783 0.05 . 1 . . . A 25 PRO HD3 . 19027 1 234 . 1 1 25 25 PRO C C 13 176.423 0.10 . 1 . . . A 25 PRO C . 19027 1 235 . 1 1 25 25 PRO CA C 13 63.164 0.10 . 1 . . . A 25 PRO CA . 19027 1 236 . 1 1 25 25 PRO CB C 13 33.773 0.10 . 1 . . . A 25 PRO CB . 19027 1 237 . 1 1 25 25 PRO CG C 13 27.978 0.10 . 1 . . . A 25 PRO CG . 19027 1 238 . 1 1 25 25 PRO CD C 13 52.308 0.10 . 1 . . . A 25 PRO CD . 19027 1 239 . 1 1 26 26 ALA H H 1 8.807 0.05 . 1 . . . A 26 ALA H . 19027 1 240 . 1 1 26 26 ALA HA H 1 3.410 0.05 . 1 . . . A 26 ALA HA . 19027 1 241 . 1 1 26 26 ALA HB1 H 1 1.260 0.05 . 1 . . . A 26 ALA HB1 . 19027 1 242 . 1 1 26 26 ALA HB2 H 1 1.260 0.05 . 1 . . . A 26 ALA HB2 . 19027 1 243 . 1 1 26 26 ALA HB3 H 1 1.260 0.05 . 1 . . . A 26 ALA HB3 . 19027 1 244 . 1 1 26 26 ALA C C 13 177.828 0.10 . 1 . . . A 26 ALA C . 19027 1 245 . 1 1 26 26 ALA CA C 13 55.354 0.10 . 1 . . . A 26 ALA CA . 19027 1 246 . 1 1 26 26 ALA CB C 13 18.850 0.10 . 1 . . . A 26 ALA CB . 19027 1 247 . 1 1 26 26 ALA N N 15 125.017 0.10 . 1 . . . A 26 ALA N . 19027 1 248 . 1 1 27 27 GLY H H 1 8.047 0.05 . 1 . . . A 27 GLY H . 19027 1 249 . 1 1 27 27 GLY HA2 H 1 3.487 0.05 . 1 . . . A 27 GLY HA2 . 19027 1 250 . 1 1 27 27 GLY HA3 H 1 4.159 0.05 . 1 . . . A 27 GLY HA3 . 19027 1 251 . 1 1 27 27 GLY C C 13 174.600 0.10 . 1 . . . A 27 GLY C . 19027 1 252 . 1 1 27 27 GLY CA C 13 46.388 0.10 . 1 . . . A 27 GLY CA . 19027 1 253 . 1 1 27 27 GLY N N 15 112.134 0.10 . 1 . . . A 27 GLY N . 19027 1 254 . 1 1 28 28 THR H H 1 7.629 0.05 . 1 . . . A 28 THR H . 19027 1 255 . 1 1 28 28 THR HA H 1 3.864 0.05 . 1 . . . A 28 THR HA . 19027 1 256 . 1 1 28 28 THR HB H 1 4.185 0.05 . 1 . . . A 28 THR HB . 19027 1 257 . 1 1 28 28 THR HG21 H 1 0.776 0.05 . 1 . . . A 28 THR HG21 . 19027 1 258 . 1 1 28 28 THR HG22 H 1 0.776 0.05 . 1 . . . A 28 THR HG22 . 19027 1 259 . 1 1 28 28 THR HG23 H 1 0.776 0.05 . 1 . . . A 28 THR HG23 . 19027 1 260 . 1 1 28 28 THR C C 13 174.146 0.10 . 1 . . . A 28 THR C . 19027 1 261 . 1 1 28 28 THR CA C 13 65.904 0.10 . 1 . . . A 28 THR CA . 19027 1 262 . 1 1 28 28 THR CB C 13 68.895 0.10 . 1 . . . A 28 THR CB . 19027 1 263 . 1 1 28 28 THR CG2 C 13 21.564 0.10 . 1 . . . A 28 THR CG2 . 19027 1 264 . 1 1 28 28 THR N N 15 117.918 0.10 . 1 . . . A 28 THR N . 19027 1 265 . 1 1 29 29 ARG H H 1 8.621 0.05 . 1 . . . A 29 ARG H . 19027 1 266 . 1 1 29 29 ARG HA H 1 4.233 0.05 . 1 . . . A 29 ARG HA . 19027 1 267 . 1 1 29 29 ARG HB2 H 1 1.995 0.05 . 1 . . . A 29 ARG HB2 . 19027 1 268 . 1 1 29 29 ARG HB3 H 1 1.737 0.05 . 1 . . . A 29 ARG HB3 . 19027 1 269 . 1 1 29 29 ARG HG3 H 1 1.525 0.05 . 1 . . . A 29 ARG HG3 . 19027 1 270 . 1 1 29 29 ARG HD2 H 1 3.102 0.05 . 1 . . . A 29 ARG HD2 . 19027 1 271 . 1 1 29 29 ARG HD3 H 1 3.191 0.05 . 1 . . . A 29 ARG HD3 . 19027 1 272 . 1 1 29 29 ARG C C 13 177.469 0.10 . 1 . . . A 29 ARG C . 19027 1 273 . 1 1 29 29 ARG CA C 13 56.070 0.10 . 1 . . . A 29 ARG CA . 19027 1 274 . 1 1 29 29 ARG CB C 13 32.377 0.10 . 1 . . . A 29 ARG CB . 19027 1 275 . 1 1 29 29 ARG CG C 13 28.413 0.10 . 1 . . . A 29 ARG CG . 19027 1 276 . 1 1 29 29 ARG CD C 13 43.691 0.10 . 1 . . . A 29 ARG CD . 19027 1 277 . 1 1 29 29 ARG N N 15 129.298 0.10 . 1 . . . A 29 ARG N . 19027 1 278 . 1 1 30 30 TRP H H 1 10.310 0.05 . 1 . . . A 30 TRP H . 19027 1 279 . 1 1 30 30 TRP HA H 1 3.985 0.05 . 1 . . . A 30 TRP HA . 19027 1 280 . 1 1 30 30 TRP HB2 H 1 2.991 0.05 . 1 . . . A 30 TRP HB2 . 19027 1 281 . 1 1 30 30 TRP HB3 H 1 2.857 0.05 . 1 . . . A 30 TRP HB3 . 19027 1 282 . 1 1 30 30 TRP HD1 H 1 6.523 0.05 . 1 . . . A 30 TRP HD1 . 19027 1 283 . 1 1 30 30 TRP C C 13 178.407 0.10 . 1 . . . A 30 TRP C . 19027 1 284 . 1 1 30 30 TRP CA C 13 60.243 0.10 . 1 . . . A 30 TRP CA . 19027 1 285 . 1 1 30 30 TRP CB C 13 32.213 0.10 . 1 . . . A 30 TRP CB . 19027 1 286 . 1 1 30 30 TRP CD1 C 13 126.582 0.10 . 1 . . . A 30 TRP CD1 . 19027 1 287 . 1 1 30 30 TRP N N 15 123.961 0.10 . 1 . . . A 30 TRP N . 19027 1 288 . 1 1 31 31 ASP H H 1 8.042 0.05 . 1 . . . A 31 ASP H . 19027 1 289 . 1 1 31 31 ASP HA H 1 4.093 0.05 . 1 . . . A 31 ASP HA . 19027 1 290 . 1 1 31 31 ASP HB2 H 1 2.584 0.05 . 1 . . . A 31 ASP HB2 . 19027 1 291 . 1 1 31 31 ASP HB3 H 1 2.474 0.05 . 1 . . . A 31 ASP HB3 . 19027 1 292 . 1 1 31 31 ASP C C 13 176.435 0.10 . 1 . . . A 31 ASP C . 19027 1 293 . 1 1 31 31 ASP CA C 13 56.056 0.10 . 1 . . . A 31 ASP CA . 19027 1 294 . 1 1 31 31 ASP CB C 13 40.739 0.10 . 1 . . . A 31 ASP CB . 19027 1 295 . 1 1 31 31 ASP N N 15 111.781 0.10 . 1 . . . A 31 ASP N . 19027 1 296 . 1 1 32 32 GLN H H 1 7.787 0.05 . 1 . . . A 32 GLN H . 19027 1 297 . 1 1 32 32 GLN HA H 1 3.949 0.05 . 1 . . . A 32 GLN HA . 19027 1 298 . 1 1 32 32 GLN HB3 H 1 1.959 0.05 . 1 . . . A 32 GLN HB3 . 19027 1 299 . 1 1 32 32 GLN HG2 H 1 2.141 0.05 . 1 . . . A 32 GLN HG2 . 19027 1 300 . 1 1 32 32 GLN HG3 H 1 2.149 0.05 . 1 . . . A 32 GLN HG3 . 19027 1 301 . 1 1 32 32 GLN HE21 H 1 7.564 0.05 . 1 . . . A 32 GLN HE21 . 19027 1 302 . 1 1 32 32 GLN HE22 H 1 6.730 0.05 . 1 . . . A 32 GLN HE22 . 19027 1 303 . 1 1 32 32 GLN C C 13 175.655 0.10 . 1 . . . A 32 GLN C . 19027 1 304 . 1 1 32 32 GLN CA C 13 56.282 0.10 . 1 . . . A 32 GLN CA . 19027 1 305 . 1 1 32 32 GLN CB C 13 30.867 0.10 . 1 . . . A 32 GLN CB . 19027 1 306 . 1 1 32 32 GLN CG C 13 36.189 0.10 . 1 . . . A 32 GLN CG . 19027 1 307 . 1 1 32 32 GLN CD C 13 180.620 0.10 . 1 . . . A 32 GLN CD . 19027 1 308 . 1 1 32 32 GLN N N 15 117.006 0.10 . 1 . . . A 32 GLN N . 19027 1 309 . 1 1 32 32 GLN NE2 N 15 112.925 0.10 . 1 . . . A 32 GLN NE2 . 19027 1 310 . 1 1 33 33 ILE H H 1 6.746 0.05 . 1 . . . A 33 ILE H . 19027 1 311 . 1 1 33 33 ILE HA H 1 3.306 0.05 . 1 . . . A 33 ILE HA . 19027 1 312 . 1 1 33 33 ILE HB H 1 0.446 0.05 . 1 . . . A 33 ILE HB . 19027 1 313 . 1 1 33 33 ILE HG12 H 1 0.195 0.05 . 1 . . . A 33 ILE HG12 . 19027 1 314 . 1 1 33 33 ILE HG13 H 1 -0.763 0.05 . 1 . . . A 33 ILE HG13 . 19027 1 315 . 1 1 33 33 ILE HG21 H 1 -0.535 0.05 . 1 . . . A 33 ILE HG21 . 19027 1 316 . 1 1 33 33 ILE HG22 H 1 -0.535 0.05 . 1 . . . A 33 ILE HG22 . 19027 1 317 . 1 1 33 33 ILE HG23 H 1 -0.535 0.05 . 1 . . . A 33 ILE HG23 . 19027 1 318 . 1 1 33 33 ILE HD11 H 1 -1.207 0.05 . 1 . . . A 33 ILE HD11 . 19027 1 319 . 1 1 33 33 ILE HD12 H 1 -1.207 0.05 . 1 . . . A 33 ILE HD12 . 19027 1 320 . 1 1 33 33 ILE HD13 H 1 -1.207 0.05 . 1 . . . A 33 ILE HD13 . 19027 1 321 . 1 1 33 33 ILE CA C 13 59.158 0.10 . 1 . . . A 33 ILE CA . 19027 1 322 . 1 1 33 33 ILE CB C 13 38.472 0.10 . 1 . . . A 33 ILE CB . 19027 1 323 . 1 1 33 33 ILE CG1 C 13 27.359 0.10 . 1 . . . A 33 ILE CG1 . 19027 1 324 . 1 1 33 33 ILE CG2 C 13 15.168 0.10 . 1 . . . A 33 ILE CG2 . 19027 1 325 . 1 1 33 33 ILE CD1 C 13 11.044 0.10 . 1 . . . A 33 ILE CD1 . 19027 1 326 . 1 1 33 33 ILE N N 15 125.130 0.10 . 1 . . . A 33 ILE N . 19027 1 327 . 1 1 34 34 PRO HA H 1 4.067 0.05 . 1 . . . A 34 PRO HA . 19027 1 328 . 1 1 34 34 PRO HB2 H 1 2.262 0.05 . 1 . . . A 34 PRO HB2 . 19027 1 329 . 1 1 34 34 PRO HB3 H 1 1.910 0.05 . 1 . . . A 34 PRO HB3 . 19027 1 330 . 1 1 34 34 PRO HG3 H 1 2.058 0.05 . 1 . . . A 34 PRO HG3 . 19027 1 331 . 1 1 34 34 PRO HD2 H 1 3.642 0.05 . 1 . . . A 34 PRO HD2 . 19027 1 332 . 1 1 34 34 PRO HD3 H 1 3.211 0.05 . 1 . . . A 34 PRO HD3 . 19027 1 333 . 1 1 34 34 PRO C C 13 176.375 0.10 . 1 . . . A 34 PRO C . 19027 1 334 . 1 1 34 34 PRO CA C 13 64.319 0.10 . 1 . . . A 34 PRO CA . 19027 1 335 . 1 1 34 34 PRO CB C 13 33.598 0.10 . 1 . . . A 34 PRO CB . 19027 1 336 . 1 1 34 34 PRO CG C 13 28.552 0.10 . 1 . . . A 34 PRO CG . 19027 1 337 . 1 1 34 34 PRO CD C 13 52.151 0.10 . 1 . . . A 34 PRO CD . 19027 1 338 . 1 1 35 35 ASP H H 1 8.323 0.05 . 1 . . . A 35 ASP H . 19027 1 339 . 1 1 35 35 ASP HA H 1 4.070 0.05 . 1 . . . A 35 ASP HA . 19027 1 340 . 1 1 35 35 ASP HB2 H 1 2.368 0.05 . 1 . . . A 35 ASP HB2 . 19027 1 341 . 1 1 35 35 ASP HB3 H 1 2.507 0.05 . 1 . . . A 35 ASP HB3 . 19027 1 342 . 1 1 35 35 ASP C C 13 175.841 0.10 . 1 . . . A 35 ASP C . 19027 1 343 . 1 1 35 35 ASP CA C 13 57.984 0.10 . 1 . . . A 35 ASP CA . 19027 1 344 . 1 1 35 35 ASP CB C 13 41.663 0.10 . 1 . . . A 35 ASP CB . 19027 1 345 . 1 1 35 35 ASP N N 15 119.176 0.10 . 1 . . . A 35 ASP N . 19027 1 346 . 1 1 36 36 ASP H H 1 8.035 0.05 . 1 . . . A 36 ASP H . 19027 1 347 . 1 1 36 36 ASP HA H 1 4.484 0.05 . 1 . . . A 36 ASP HA . 19027 1 348 . 1 1 36 36 ASP HB2 H 1 2.387 0.05 . 1 . . . A 36 ASP HB2 . 19027 1 349 . 1 1 36 36 ASP HB3 H 1 2.830 0.05 . 1 . . . A 36 ASP HB3 . 19027 1 350 . 1 1 36 36 ASP C C 13 175.704 0.10 . 1 . . . A 36 ASP C . 19027 1 351 . 1 1 36 36 ASP CA C 13 53.225 0.10 . 1 . . . A 36 ASP CA . 19027 1 352 . 1 1 36 36 ASP CB C 13 40.353 0.10 . 1 . . . A 36 ASP CB . 19027 1 353 . 1 1 36 36 ASP N N 15 113.960 0.10 . 1 . . . A 36 ASP N . 19027 1 354 . 1 1 37 37 TRP H H 1 7.524 0.05 . 1 . . . A 37 TRP H . 19027 1 355 . 1 1 37 37 TRP HA H 1 4.175 0.05 . 1 . . . A 37 TRP HA . 19027 1 356 . 1 1 37 37 TRP HB2 H 1 2.946 0.05 . 1 . . . A 37 TRP HB2 . 19027 1 357 . 1 1 37 37 TRP HB3 H 1 2.797 0.05 . 1 . . . A 37 TRP HB3 . 19027 1 358 . 1 1 37 37 TRP HD1 H 1 7.261 0.05 . 1 . . . A 37 TRP HD1 . 19027 1 359 . 1 1 37 37 TRP HE1 H 1 10.238 0.05 . 1 . . . A 37 TRP HE1 . 19027 1 360 . 1 1 37 37 TRP C C 13 174.365 0.10 . 1 . . . A 37 TRP C . 19027 1 361 . 1 1 37 37 TRP CA C 13 60.445 0.10 . 1 . . . A 37 TRP CA . 19027 1 362 . 1 1 37 37 TRP CB C 13 30.338 0.10 . 1 . . . A 37 TRP CB . 19027 1 363 . 1 1 37 37 TRP CD1 C 13 127.095 0.10 . 1 . . . A 37 TRP CD1 . 19027 1 364 . 1 1 37 37 TRP N N 15 123.373 0.10 . 1 . . . A 37 TRP N . 19027 1 365 . 1 1 38 38 CYS H H 1 6.987 0.05 . 1 . . . A 38 CYS H . 19027 1 366 . 1 1 38 38 CYS HA H 1 4.553 0.05 . 1 . . . A 38 CYS HA . 19027 1 367 . 1 1 38 38 CYS HB2 H 1 2.207 0.05 . 1 . . . A 38 CYS HB2 . 19027 1 368 . 1 1 38 38 CYS HB3 H 1 2.409 0.05 . 1 . . . A 38 CYS HB3 . 19027 1 369 . 1 1 38 38 CYS C C 13 170.825 0.10 . 1 . . . A 38 CYS C . 19027 1 370 . 1 1 38 38 CYS CA C 13 56.470 0.10 . 1 . . . A 38 CYS CA . 19027 1 371 . 1 1 38 38 CYS CB C 13 31.776 0.10 . 1 . . . A 38 CYS CB . 19027 1 372 . 1 1 38 38 CYS N N 15 122.179 0.10 . 1 . . . A 38 CYS N . 19027 1 373 . 1 1 39 39 CYS H H 1 8.053 0.05 . 1 . . . A 39 CYS H . 19027 1 374 . 1 1 39 39 CYS HA H 1 3.585 0.05 . 1 . . . A 39 CYS HA . 19027 1 375 . 1 1 39 39 CYS HB3 H 1 2.809 0.05 . 1 . . . A 39 CYS HB3 . 19027 1 376 . 1 1 39 39 CYS CA C 13 58.215 0.10 . 1 . . . A 39 CYS CA . 19027 1 377 . 1 1 39 39 CYS CB C 13 32.590 0.10 . 1 . . . A 39 CYS CB . 19027 1 378 . 1 1 39 39 CYS N N 15 122.613 0.10 . 1 . . . A 39 CYS N . 19027 1 379 . 1 1 40 40 PRO HA H 1 3.989 0.05 . 1 . . . A 40 PRO HA . 19027 1 380 . 1 1 40 40 PRO HB2 H 1 1.544 0.05 . 1 . . . A 40 PRO HB2 . 19027 1 381 . 1 1 40 40 PRO HB3 H 1 2.066 0.05 . 1 . . . A 40 PRO HB3 . 19027 1 382 . 1 1 40 40 PRO HG2 H 1 1.354 0.05 . 1 . . . A 40 PRO HG2 . 19027 1 383 . 1 1 40 40 PRO HG3 H 1 1.566 0.05 . 1 . . . A 40 PRO HG3 . 19027 1 384 . 1 1 40 40 PRO HD2 H 1 2.584 0.05 . 1 . . . A 40 PRO HD2 . 19027 1 385 . 1 1 40 40 PRO HD3 H 1 3.096 0.05 . 1 . . . A 40 PRO HD3 . 19027 1 386 . 1 1 40 40 PRO C C 13 176.898 0.10 . 1 . . . A 40 PRO C . 19027 1 387 . 1 1 40 40 PRO CA C 13 64.560 0.10 . 1 . . . A 40 PRO CA . 19027 1 388 . 1 1 40 40 PRO CB C 13 33.524 0.10 . 1 . . . A 40 PRO CB . 19027 1 389 . 1 1 40 40 PRO CG C 13 28.050 0.10 . 1 . . . A 40 PRO CG . 19027 1 390 . 1 1 40 40 PRO CD C 13 52.344 0.10 . 1 . . . A 40 PRO CD . 19027 1 391 . 1 1 41 41 ASP H H 1 8.514 0.05 . 1 . . . A 41 ASP H . 19027 1 392 . 1 1 41 41 ASP HA H 1 4.673 0.05 . 1 . . . A 41 ASP HA . 19027 1 393 . 1 1 41 41 ASP HB2 H 1 2.989 0.05 . 1 . . . A 41 ASP HB2 . 19027 1 394 . 1 1 41 41 ASP HB3 H 1 2.863 0.05 . 1 . . . A 41 ASP HB3 . 19027 1 395 . 1 1 41 41 ASP C C 13 177.521 0.10 . 1 . . . A 41 ASP C . 19027 1 396 . 1 1 41 41 ASP CA C 13 56.575 0.10 . 1 . . . A 41 ASP CA . 19027 1 397 . 1 1 41 41 ASP CB C 13 42.949 0.10 . 1 . . . A 41 ASP CB . 19027 1 398 . 1 1 41 41 ASP N N 15 122.580 0.10 . 1 . . . A 41 ASP N . 19027 1 399 . 1 1 42 42 CYS H H 1 8.489 0.05 . 1 . . . A 42 CYS H . 19027 1 400 . 1 1 42 42 CYS HA H 1 4.575 0.05 . 1 . . . A 42 CYS HA . 19027 1 401 . 1 1 42 42 CYS HB2 H 1 2.909 0.05 . 1 . . . A 42 CYS HB2 . 19027 1 402 . 1 1 42 42 CYS HB3 H 1 2.753 0.05 . 1 . . . A 42 CYS HB3 . 19027 1 403 . 1 1 42 42 CYS C C 13 176.608 0.10 . 1 . . . A 42 CYS C . 19027 1 404 . 1 1 42 42 CYS CA C 13 60.702 0.10 . 1 . . . A 42 CYS CA . 19027 1 405 . 1 1 42 42 CYS CB C 13 32.325 0.10 . 1 . . . A 42 CYS CB . 19027 1 406 . 1 1 42 42 CYS N N 15 120.989 0.10 . 1 . . . A 42 CYS N . 19027 1 407 . 1 1 43 43 SER H H 1 7.259 0.05 . 1 . . . A 43 SER H . 19027 1 408 . 1 1 43 43 SER HA H 1 4.552 0.05 . 1 . . . A 43 SER HA . 19027 1 409 . 1 1 43 43 SER HB2 H 1 3.807 0.05 . 1 . . . A 43 SER HB2 . 19027 1 410 . 1 1 43 43 SER HB3 H 1 3.952 0.05 . 1 . . . A 43 SER HB3 . 19027 1 411 . 1 1 43 43 SER C C 13 174.781 0.10 . 1 . . . A 43 SER C . 19027 1 412 . 1 1 43 43 SER CA C 13 60.651 0.10 . 1 . . . A 43 SER CA . 19027 1 413 . 1 1 43 43 SER CB C 13 63.609 0.10 . 1 . . . A 43 SER CB . 19027 1 414 . 1 1 43 43 SER N N 15 114.015 0.10 . 1 . . . A 43 SER N . 19027 1 415 . 1 1 44 44 VAL H H 1 8.640 0.05 . 1 . . . A 44 VAL H . 19027 1 416 . 1 1 44 44 VAL HA H 1 4.391 0.05 . 1 . . . A 44 VAL HA . 19027 1 417 . 1 1 44 44 VAL HB H 1 2.364 0.05 . 1 . . . A 44 VAL HB . 19027 1 418 . 1 1 44 44 VAL HG21 H 1 0.839 0.05 . 1 . . . A 44 VAL HG21 . 19027 1 419 . 1 1 44 44 VAL HG22 H 1 0.839 0.05 . 1 . . . A 44 VAL HG22 . 19027 1 420 . 1 1 44 44 VAL HG23 H 1 0.839 0.05 . 1 . . . A 44 VAL HG23 . 19027 1 421 . 1 1 44 44 VAL C C 13 176.216 0.10 . 1 . . . A 44 VAL C . 19027 1 422 . 1 1 44 44 VAL CA C 13 63.184 0.10 . 1 . . . A 44 VAL CA . 19027 1 423 . 1 1 44 44 VAL CB C 13 33.595 0.10 . 1 . . . A 44 VAL CB . 19027 1 424 . 1 1 44 44 VAL CG2 C 13 21.707 0.10 . 1 . . . A 44 VAL CG2 . 19027 1 425 . 1 1 44 44 VAL N N 15 113.888 0.10 . 1 . . . A 44 VAL N . 19027 1 426 . 1 1 45 45 ARG H H 1 6.674 0.05 . 1 . . . A 45 ARG H . 19027 1 427 . 1 1 45 45 ARG HA H 1 4.726 0.05 . 1 . . . A 45 ARG HA . 19027 1 428 . 1 1 45 45 ARG HB2 H 1 2.073 0.05 . 1 . . . A 45 ARG HB2 . 19027 1 429 . 1 1 45 45 ARG HB3 H 1 1.678 0.05 . 1 . . . A 45 ARG HB3 . 19027 1 430 . 1 1 45 45 ARG HG3 H 1 1.405 0.05 . 1 . . . A 45 ARG HG3 . 19027 1 431 . 1 1 45 45 ARG HD2 H 1 3.426 0.05 . 1 . . . A 45 ARG HD2 . 19027 1 432 . 1 1 45 45 ARG HD3 H 1 3.039 0.05 . 1 . . . A 45 ARG HD3 . 19027 1 433 . 1 1 45 45 ARG C C 13 174.378 0.10 . 1 . . . A 45 ARG C . 19027 1 434 . 1 1 45 45 ARG CA C 13 54.492 0.10 . 1 . . . A 45 ARG CA . 19027 1 435 . 1 1 45 45 ARG CB C 13 34.247 0.10 . 1 . . . A 45 ARG CB . 19027 1 436 . 1 1 45 45 ARG CG C 13 27.889 0.10 . 1 . . . A 45 ARG CG . 19027 1 437 . 1 1 45 45 ARG CD C 13 44.092 0.10 . 1 . . . A 45 ARG CD . 19027 1 438 . 1 1 45 45 ARG N N 15 119.350 0.10 . 1 . . . A 45 ARG N . 19027 1 439 . 1 1 46 46 GLU H H 1 9.287 0.05 . 1 . . . A 46 GLU H . 19027 1 440 . 1 1 46 46 GLU HA H 1 4.795 0.05 . 1 . . . A 46 GLU HA . 19027 1 441 . 1 1 46 46 GLU HB2 H 1 1.881 0.05 . 1 . . . A 46 GLU HB2 . 19027 1 442 . 1 1 46 46 GLU HB3 H 1 2.239 0.05 . 1 . . . A 46 GLU HB3 . 19027 1 443 . 1 1 46 46 GLU C C 13 176.797 0.10 . 1 . . . A 46 GLU C . 19027 1 444 . 1 1 46 46 GLU CA C 13 55.819 0.10 . 1 . . . A 46 GLU CA . 19027 1 445 . 1 1 46 46 GLU CB C 13 33.988 0.10 . 1 . . . A 46 GLU CB . 19027 1 446 . 1 1 46 46 GLU CG C 13 37.707 0.10 . 1 . . . A 46 GLU CG . 19027 1 447 . 1 1 46 46 GLU N N 15 122.707 0.10 . 1 . . . A 46 GLU N . 19027 1 448 . 1 1 47 47 LYS H H 1 8.229 0.05 . 1 . . . A 47 LYS H . 19027 1 449 . 1 1 47 47 LYS HA H 1 3.633 0.05 . 1 . . . A 47 LYS HA . 19027 1 450 . 1 1 47 47 LYS HB2 H 1 1.642 0.05 . 1 . . . A 47 LYS HB2 . 19027 1 451 . 1 1 47 47 LYS HB3 H 1 1.800 0.05 . 1 . . . A 47 LYS HB3 . 19027 1 452 . 1 1 47 47 LYS HG2 H 1 0.677 0.05 . 1 . . . A 47 LYS HG2 . 19027 1 453 . 1 1 47 47 LYS HG3 H 1 0.924 0.05 . 1 . . . A 47 LYS HG3 . 19027 1 454 . 1 1 47 47 LYS C C 13 179.071 0.10 . 1 . . . A 47 LYS C . 19027 1 455 . 1 1 47 47 LYS CA C 13 61.748 0.10 . 1 . . . A 47 LYS CA . 19027 1 456 . 1 1 47 47 LYS CB C 13 35.084 0.10 . 1 . . . A 47 LYS CB . 19027 1 457 . 1 1 47 47 LYS CG C 13 25.859 0.10 . 1 . . . A 47 LYS CG . 19027 1 458 . 1 1 47 47 LYS CD C 13 30.577 0.10 . 1 . . . A 47 LYS CD . 19027 1 459 . 1 1 47 47 LYS CE C 13 42.071 0.10 . 1 . . . A 47 LYS CE . 19027 1 460 . 1 1 47 47 LYS N N 15 121.213 0.10 . 1 . . . A 47 LYS N . 19027 1 461 . 1 1 48 48 VAL H H 1 7.813 0.05 . 1 . . . A 48 VAL H . 19027 1 462 . 1 1 48 48 VAL HA H 1 4.088 0.05 . 1 . . . A 48 VAL HA . 19027 1 463 . 1 1 48 48 VAL HB H 1 2.273 0.05 . 1 . . . A 48 VAL HB . 19027 1 464 . 1 1 48 48 VAL HG11 H 1 0.942 0.05 . 1 . . . A 48 VAL HG11 . 19027 1 465 . 1 1 48 48 VAL HG12 H 1 0.942 0.05 . 1 . . . A 48 VAL HG12 . 19027 1 466 . 1 1 48 48 VAL HG13 H 1 0.942 0.05 . 1 . . . A 48 VAL HG13 . 19027 1 467 . 1 1 48 48 VAL C C 13 175.267 0.10 . 1 . . . A 48 VAL C . 19027 1 468 . 1 1 48 48 VAL CA C 13 65.023 0.10 . 1 . . . A 48 VAL CA . 19027 1 469 . 1 1 48 48 VAL CB C 13 32.425 0.10 . 1 . . . A 48 VAL CB . 19027 1 470 . 1 1 48 48 VAL CG1 C 13 21.238 0.10 . 1 . . . A 48 VAL CG1 . 19027 1 471 . 1 1 48 48 VAL N N 15 112.335 0.10 . 1 . . . A 48 VAL N . 19027 1 472 . 1 1 49 49 ASP H H 1 8.360 0.05 . 1 . . . A 49 ASP H . 19027 1 473 . 1 1 49 49 ASP HA H 1 4.879 0.05 . 1 . . . A 49 ASP HA . 19027 1 474 . 1 1 49 49 ASP HB3 H 1 2.909 0.05 . 1 . . . A 49 ASP HB3 . 19027 1 475 . 1 1 49 49 ASP C C 13 177.232 0.10 . 1 . . . A 49 ASP C . 19027 1 476 . 1 1 49 49 ASP CA C 13 55.900 0.10 . 1 . . . A 49 ASP CA . 19027 1 477 . 1 1 49 49 ASP CB C 13 44.292 0.10 . 1 . . . A 49 ASP CB . 19027 1 478 . 1 1 49 49 ASP N N 15 118.790 0.10 . 1 . . . A 49 ASP N . 19027 1 479 . 1 1 50 50 PHE H H 1 8.227 0.05 . 1 . . . A 50 PHE H . 19027 1 480 . 1 1 50 50 PHE HA H 1 4.528 0.05 . 1 . . . A 50 PHE HA . 19027 1 481 . 1 1 50 50 PHE HB2 H 1 4.029 0.05 . 1 . . . A 50 PHE HB2 . 19027 1 482 . 1 1 50 50 PHE HB3 H 1 2.839 0.05 . 1 . . . A 50 PHE HB3 . 19027 1 483 . 1 1 50 50 PHE HD1 H 1 7.350 0.05 . 1 . . . A 50 PHE HD1 . 19027 1 484 . 1 1 50 50 PHE HD2 H 1 7.350 0.05 . 1 . . . A 50 PHE HD2 . 19027 1 485 . 1 1 50 50 PHE HE1 H 1 7.140 0.05 . 1 . . . A 50 PHE HE1 . 19027 1 486 . 1 1 50 50 PHE HE2 H 1 7.140 0.05 . 1 . . . A 50 PHE HE2 . 19027 1 487 . 1 1 50 50 PHE C C 13 176.351 0.10 . 1 . . . A 50 PHE C . 19027 1 488 . 1 1 50 50 PHE CA C 13 60.576 0.10 . 1 . . . A 50 PHE CA . 19027 1 489 . 1 1 50 50 PHE CB C 13 41.373 0.10 . 1 . . . A 50 PHE CB . 19027 1 490 . 1 1 50 50 PHE N N 15 121.477 0.10 . 1 . . . A 50 PHE N . 19027 1 491 . 1 1 51 51 GLU H H 1 9.170 0.05 . 1 . . . A 51 GLU H . 19027 1 492 . 1 1 51 51 GLU HA H 1 4.583 0.05 . 1 . . . A 51 GLU HA . 19027 1 493 . 1 1 51 51 GLU HB2 H 1 1.852 0.05 . 1 . . . A 51 GLU HB2 . 19027 1 494 . 1 1 51 51 GLU HB3 H 1 1.922 0.05 . 1 . . . A 51 GLU HB3 . 19027 1 495 . 1 1 51 51 GLU HG2 H 1 2.125 0.05 . 1 . . . A 51 GLU HG2 . 19027 1 496 . 1 1 51 51 GLU HG3 H 1 2.218 0.05 . 1 . . . A 51 GLU HG3 . 19027 1 497 . 1 1 51 51 GLU C C 13 175.785 0.10 . 1 . . . A 51 GLU C . 19027 1 498 . 1 1 51 51 GLU CA C 13 55.664 0.10 . 1 . . . A 51 GLU CA . 19027 1 499 . 1 1 51 51 GLU CB C 13 33.082 0.10 . 1 . . . A 51 GLU CB . 19027 1 500 . 1 1 51 51 GLU CG C 13 36.970 0.10 . 1 . . . A 51 GLU CG . 19027 1 501 . 1 1 51 51 GLU N N 15 120.869 0.10 . 1 . . . A 51 GLU N . 19027 1 502 . 1 1 52 52 ARG H H 1 8.810 0.05 . 1 . . . A 52 ARG H . 19027 1 503 . 1 1 52 52 ARG HA H 1 3.657 0.05 . 1 . . . A 52 ARG HA . 19027 1 504 . 1 1 52 52 ARG HB2 H 1 1.460 0.05 . 1 . . . A 52 ARG HB2 . 19027 1 505 . 1 1 52 52 ARG HB3 H 1 1.569 0.05 . 1 . . . A 52 ARG HB3 . 19027 1 506 . 1 1 52 52 ARG HG2 H 1 1.199 0.05 . 1 . . . A 52 ARG HG2 . 19027 1 507 . 1 1 52 52 ARG HG3 H 1 0.864 0.05 . 1 . . . A 52 ARG HG3 . 19027 1 508 . 1 1 52 52 ARG HD3 H 1 2.976 0.05 . 1 . . . A 52 ARG HD3 . 19027 1 509 . 1 1 52 52 ARG C C 13 176.531 0.10 . 1 . . . A 52 ARG C . 19027 1 510 . 1 1 52 52 ARG CA C 13 57.361 0.10 . 1 . . . A 52 ARG CA . 19027 1 511 . 1 1 52 52 ARG CB C 13 31.394 0.10 . 1 . . . A 52 ARG CB . 19027 1 512 . 1 1 52 52 ARG CG C 13 27.950 0.10 . 1 . . . A 52 ARG CG . 19027 1 513 . 1 1 52 52 ARG CD C 13 44.376 0.10 . 1 . . . A 52 ARG CD . 19027 1 514 . 1 1 52 52 ARG N N 15 126.629 0.10 . 1 . . . A 52 ARG N . 19027 1 515 . 1 1 53 53 MET H H 1 8.561 0.05 . 1 . . . A 53 MET H . 19027 1 516 . 1 1 53 53 MET HA H 1 4.358 0.05 . 1 . . . A 53 MET HA . 19027 1 517 . 1 1 53 53 MET HB2 H 1 1.894 0.05 . 1 . . . A 53 MET HB2 . 19027 1 518 . 1 1 53 53 MET HB3 H 1 1.672 0.05 . 1 . . . A 53 MET HB3 . 19027 1 519 . 1 1 53 53 MET HG3 H 1 2.192 0.05 . 1 . . . A 53 MET HG3 . 19027 1 520 . 1 1 53 53 MET C C 13 176.545 0.10 . 1 . . . A 53 MET C . 19027 1 521 . 1 1 53 53 MET CA C 13 56.209 0.10 . 1 . . . A 53 MET CA . 19027 1 522 . 1 1 53 53 MET CB C 13 33.611 0.10 . 1 . . . A 53 MET CB . 19027 1 523 . 1 1 53 53 MET CG C 13 32.610 0.10 . 1 . . . A 53 MET CG . 19027 1 524 . 1 1 53 53 MET N N 15 127.146 0.10 . 1 . . . A 53 MET N . 19027 1 525 . 1 1 54 54 GLY H H 1 8.286 0.05 . 1 . . . A 54 GLY H . 19027 1 526 . 1 1 54 54 GLY HA3 H 1 3.869 0.05 . 1 . . . A 54 GLY HA3 . 19027 1 527 . 1 1 54 54 GLY C C 13 174.379 0.10 . 1 . . . A 54 GLY C . 19027 1 528 . 1 1 54 54 GLY CA C 13 46.320 0.10 . 1 . . . A 54 GLY CA . 19027 1 529 . 1 1 54 54 GLY N N 15 109.727 0.10 . 1 . . . A 54 GLY N . 19027 1 530 . 1 1 55 55 GLY H H 1 8.242 0.05 . 1 . . . A 55 GLY H . 19027 1 531 . 1 1 55 55 GLY HA3 H 1 3.846 0.05 . 1 . . . A 55 GLY HA3 . 19027 1 532 . 1 1 55 55 GLY C C 13 173.142 0.10 . 1 . . . A 55 GLY C . 19027 1 533 . 1 1 55 55 GLY CA C 13 46.222 0.10 . 1 . . . A 55 GLY CA . 19027 1 534 . 1 1 55 55 GLY N N 15 109.085 0.10 . 1 . . . A 55 GLY N . 19027 1 535 . 1 1 56 56 LYS H H 1 7.867 0.05 . 1 . . . A 56 LYS H . 19027 1 536 . 1 1 56 56 LYS HA H 1 4.083 0.05 . 1 . . . A 56 LYS HA . 19027 1 537 . 1 1 56 56 LYS HE3 H 1 2.874 0.05 . 1 . . . A 56 LYS HE3 . 19027 1 538 . 1 1 56 56 LYS CA C 13 58.761 0.10 . 1 . . . A 56 LYS CA . 19027 1 539 . 1 1 56 56 LYS CB C 13 34.759 0.10 . 1 . . . A 56 LYS CB . 19027 1 540 . 1 1 56 56 LYS CG C 13 25.775 0.10 . 1 . . . A 56 LYS CG . 19027 1 541 . 1 1 56 56 LYS CD C 13 30.092 0.10 . 1 . . . A 56 LYS CD . 19027 1 542 . 1 1 56 56 LYS CE C 13 41.833 0.10 . 1 . . . A 56 LYS CE . 19027 1 543 . 1 1 56 56 LYS N N 15 125.672 0.10 . 1 . . . A 56 LYS N . 19027 1 stop_ save_