data_6530 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6530 _Entry.Title ; CC45, An Artificial WW Domain Designed Using Statistical Coupling Analysis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-09 _Entry.Accession_date 2005-03-09 _Entry.Last_release_date 2005-10-26 _Entry.Original_release_date 2005-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Socolich . . . 6530 2 S. Lockless . W. . 6530 3 W. Russ . P. . 6530 4 H. Lee . . . 6530 5 K. Gardner . H. . 6530 6 R. Ranganathan . . . 6530 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6530 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 35 6530 '1H chemical shifts' 269 6530 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 . . 2005-10-26 2005-03-03 original author . 6530 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1YMZ 'BMRB Entry Tracking System' 6530 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6530 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16177782 _Citation.Full_citation . _Citation.Title 'Evolutionary information for specifying a protein fold' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 437 _Citation.Journal_issue 7058 _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 512 _Citation.Page_last 518 _Citation.Year 2005 _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 M. Socolich . . . 6530 1 2 S. Lockless . W. . 6530 1 3 W. Russ . P. . 6530 1 4 H. Lee . . . 6530 1 5 K. Gardner . H. . 6530 1 6 R. Ranganathan . . . 6530 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ARTIFICIAL PROTEIN' 6530 1 'COMPUTATIONAL DESIGN' 6530 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 6530 _Assembly.ID 1 _Assembly.Name CC45 _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6530 1 stop_ 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 CC45 1 $CC45 . . . native . . . . . 6530 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1YMZ . . . . . . 6530 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CC45 abbreviation 6530 1 CC45 system 6530 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CC45 _Entity.Sf_category entity _Entity.Sf_framecode CC45 _Entity.Entry_ID 6530 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CC45 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHGRSMPLPPGWERRTDVE GKVYYFNVRTLTTTWERPTI ILE ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1YMZ . "Cc45, An Artificial Ww Domain Designed Using Statistical Coupling Analysis" . . . . . 100.00 43 100.00 100.00 4.88e-22 . . . . 6530 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CC45 abbreviation 6530 1 CC45 common 6530 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 . GLY . 6530 1 2 . SER . 6530 1 3 . HIS . 6530 1 4 . GLY . 6530 1 5 . ARG . 6530 1 6 . SER . 6530 1 7 . MET . 6530 1 8 . PRO . 6530 1 9 . LEU . 6530 1 10 . PRO . 6530 1 11 . PRO . 6530 1 12 . GLY . 6530 1 13 . TRP . 6530 1 14 . GLU . 6530 1 15 . ARG . 6530 1 16 . ARG . 6530 1 17 . THR . 6530 1 18 . ASP . 6530 1 19 . VAL . 6530 1 20 . GLU . 6530 1 21 . GLY . 6530 1 22 . LYS . 6530 1 23 . VAL . 6530 1 24 . TYR . 6530 1 25 . TYR . 6530 1 26 . PHE . 6530 1 27 . ASN . 6530 1 28 . VAL . 6530 1 29 . ARG . 6530 1 30 . THR . 6530 1 31 . LEU . 6530 1 32 . THR . 6530 1 33 . THR . 6530 1 34 . THR . 6530 1 35 . TRP . 6530 1 36 . GLU . 6530 1 37 . ARG . 6530 1 38 . PRO . 6530 1 39 . THR . 6530 1 40 . ILE . 6530 1 41 . ILE . 6530 1 42 . LEU . 6530 1 43 . GLU . 6530 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6530 1 . SER 2 2 6530 1 . HIS 3 3 6530 1 . GLY 4 4 6530 1 . ARG 5 5 6530 1 . SER 6 6 6530 1 . MET 7 7 6530 1 . PRO 8 8 6530 1 . LEU 9 9 6530 1 . PRO 10 10 6530 1 . PRO 11 11 6530 1 . GLY 12 12 6530 1 . TRP 13 13 6530 1 . GLU 14 14 6530 1 . ARG 15 15 6530 1 . ARG 16 16 6530 1 . THR 17 17 6530 1 . ASP 18 18 6530 1 . VAL 19 19 6530 1 . GLU 20 20 6530 1 . GLY 21 21 6530 1 . LYS 22 22 6530 1 . VAL 23 23 6530 1 . TYR 24 24 6530 1 . TYR 25 25 6530 1 . PHE 26 26 6530 1 . ASN 27 27 6530 1 . VAL 28 28 6530 1 . ARG 29 29 6530 1 . THR 30 30 6530 1 . LEU 31 31 6530 1 . THR 32 32 6530 1 . THR 33 33 6530 1 . THR 34 34 6530 1 . TRP 35 35 6530 1 . GLU 36 36 6530 1 . ARG 37 37 6530 1 . PRO 38 38 6530 1 . THR 39 39 6530 1 . ILE 40 40 6530 1 . ILE 41 41 6530 1 . LEU 42 42 6530 1 . GLU 43 43 6530 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 6530 _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 $CC45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 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 6530 _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 $CC45 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6530 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 CC45 . . . 1 $CC45 . . 600 . . uM . . . . 6530 1 2 'sodium phosphate buffer' . . . . . . . 100 . . mM . . . . 6530 1 3 NaCl . . . . . . . 100 . . mM . . . . 6530 1 4 H2O . . . . . . . 90 . . % . . . . 6530 1 5 D2O . . . . . . . 10 . . % . . . . 6530 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6530 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 CC45 . . . 1 $CC45 . . 600 . . uM . . . . 6530 2 2 'sodium phosphate buffer' . . . . . . . 100 . . mM . . . . 6530 2 3 NaCl . . . . . . . 100 . . mM . . . . 6530 2 4 D2O . . . . . . . 99 . . % . . . . 6530 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6530 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 CC45 [U-15N] . . 1 $CC45 . . 850 . . uM . . . . 6530 3 2 'sodium phosphate buffer' . . . . . . . 100 . . mM . . . . 6530 3 3 NaCl . . . . . . . 100 . . mM . . . . 6530 3 4 H2O . . . . . . . 90 . . % . . . . 6530 3 5 D2O . . . . . . . 10 . . % . . . . 6530 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6530 _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' 100 . mM 6530 1 pH 7.0 . pH 6530 1 pressure 1 . atm 6530 1 temperature 298 . K 6530 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6530 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6530 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6530 _Software.ID 2 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6530 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6530 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6530 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 6530 _Software.ID 4 _Software.Name ARIA _Software.Version 1.2 _Software.Details Nilges loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6530 4 'structure solution' 6530 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6530 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6530 _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 Varian INOVA . 600 . . . 6530 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 6530 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 1 4 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 1 5 '3D 15N-separated TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6530 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6530 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6530 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6530 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6530 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6530 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N-separated TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6530 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00000 . . . . . . . . . 6530 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 6530 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6530 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6530 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 8 8 PRO HA H 1 4.435 0.03 . 1 . . . . . . . . 6530 1 2 . 1 1 8 8 PRO HB2 H 1 2.309 0.03 . 2 . . . . . . . . 6530 1 3 . 1 1 8 8 PRO HB3 H 1 1.853 0.03 . 2 . . . . . . . . 6530 1 4 . 1 1 9 9 LEU H H 1 8.475 0.03 . 1 . . . . . . . . 6530 1 5 . 1 1 9 9 LEU HA H 1 4.492 0.03 . 1 . . . . . . . . 6530 1 6 . 1 1 9 9 LEU HB2 H 1 1.755 0.03 . 2 . . . . . . . . 6530 1 7 . 1 1 9 9 LEU HB3 H 1 1.429 0.03 . 2 . . . . . . . . 6530 1 8 . 1 1 9 9 LEU HG H 1 1.844 0.03 . 1 . . . . . . . . 6530 1 9 . 1 1 9 9 LEU HD11 H 1 1.016 0.03 . 2 . . . . . . . . 6530 1 10 . 1 1 9 9 LEU HD12 H 1 1.016 0.03 . 2 . . . . . . . . 6530 1 11 . 1 1 9 9 LEU HD13 H 1 1.016 0.03 . 2 . . . . . . . . 6530 1 12 . 1 1 9 9 LEU HD21 H 1 0.742 0.03 . 2 . . . . . . . . 6530 1 13 . 1 1 9 9 LEU HD22 H 1 0.742 0.03 . 2 . . . . . . . . 6530 1 14 . 1 1 9 9 LEU HD23 H 1 0.742 0.03 . 2 . . . . . . . . 6530 1 15 . 1 1 9 9 LEU N N 15 122.530 0.3 . 1 . . . . . . . . 6530 1 16 . 1 1 10 10 PRO HA H 1 4.760 0.03 . 1 . . . . . . . . 6530 1 17 . 1 1 10 10 PRO HB2 H 1 2.551 0.03 . 2 . . . . . . . . 6530 1 18 . 1 1 10 10 PRO HB3 H 1 2.006 0.03 . 2 . . . . . . . . 6530 1 19 . 1 1 10 10 PRO HG2 H 1 1.742 0.03 . 2 . . . . . . . . 6530 1 20 . 1 1 10 10 PRO HG3 H 1 1.673 0.03 . 2 . . . . . . . . 6530 1 21 . 1 1 10 10 PRO HD2 H 1 3.623 0.03 . 2 . . . . . . . . 6530 1 22 . 1 1 10 10 PRO HD3 H 1 3.045 0.03 . 2 . . . . . . . . 6530 1 23 . 1 1 11 11 PRO HA H 1 4.380 0.03 . 1 . . . . . . . . 6530 1 24 . 1 1 11 11 PRO HB2 H 1 2.354 0.03 . 2 . . . . . . . . 6530 1 25 . 1 1 11 11 PRO HB3 H 1 1.891 0.03 . 2 . . . . . . . . 6530 1 26 . 1 1 11 11 PRO HG2 H 1 2.162 0.03 . 2 . . . . . . . . 6530 1 27 . 1 1 11 11 PRO HG3 H 1 2.082 0.03 . 2 . . . . . . . . 6530 1 28 . 1 1 11 11 PRO HD2 H 1 3.908 0.03 . 2 . . . . . . . . 6530 1 29 . 1 1 11 11 PRO HD3 H 1 3.643 0.03 . 2 . . . . . . . . 6530 1 30 . 1 1 12 12 GLY H H 1 8.724 0.03 . 1 . . . . . . . . 6530 1 31 . 1 1 12 12 GLY HA2 H 1 4.077 0.03 . 2 . . . . . . . . 6530 1 32 . 1 1 12 12 GLY HA3 H 1 3.521 0.03 . 2 . . . . . . . . 6530 1 33 . 1 1 12 12 GLY N N 15 111.595 0.3 . 1 . . . . . . . . 6530 1 34 . 1 1 13 13 TRP H H 1 7.500 0.03 . 1 . . . . . . . . 6530 1 35 . 1 1 13 13 TRP HA H 1 5.253 0.03 . 1 . . . . . . . . 6530 1 36 . 1 1 13 13 TRP HB2 H 1 3.214 0.03 . 2 . . . . . . . . 6530 1 37 . 1 1 13 13 TRP HB3 H 1 2.928 0.03 . 2 . . . . . . . . 6530 1 38 . 1 1 13 13 TRP HD1 H 1 6.995 0.03 . 1 . . . . . . . . 6530 1 39 . 1 1 13 13 TRP HE1 H 1 10.483 0.03 . 2 . . . . . . . . 6530 1 40 . 1 1 13 13 TRP HE3 H 1 7.370 0.03 . 3 . . . . . . . . 6530 1 41 . 1 1 13 13 TRP HZ2 H 1 7.492 0.03 . 3 . . . . . . . . 6530 1 42 . 1 1 13 13 TRP HZ3 H 1 6.950 0.03 . 3 . . . . . . . . 6530 1 43 . 1 1 13 13 TRP HH2 H 1 7.030 0.03 . 1 . . . . . . . . 6530 1 44 . 1 1 13 13 TRP N N 15 117.897 0.3 . 1 . . . . . . . . 6530 1 45 . 1 1 13 13 TRP NE1 N 15 129.009 0.3 . 1 . . . . . . . . 6530 1 46 . 1 1 14 14 GLU H H 1 9.630 0.03 . 1 . . . . . . . . 6530 1 47 . 1 1 14 14 GLU HA H 1 4.808 0.03 . 1 . . . . . . . . 6530 1 48 . 1 1 14 14 GLU HB2 H 1 2.384 0.03 . 2 . . . . . . . . 6530 1 49 . 1 1 14 14 GLU HB3 H 1 1.979 0.03 . 2 . . . . . . . . 6530 1 50 . 1 1 14 14 GLU HG2 H 1 2.218 0.03 . 1 . . . . . . . . 6530 1 51 . 1 1 14 14 GLU HG3 H 1 2.218 0.03 . 1 . . . . . . . . 6530 1 52 . 1 1 14 14 GLU N N 15 119.990 0.3 . 1 . . . . . . . . 6530 1 53 . 1 1 15 15 ARG H H 1 8.766 0.03 . 1 . . . . . . . . 6530 1 54 . 1 1 15 15 ARG HA H 1 4.414 0.03 . 1 . . . . . . . . 6530 1 55 . 1 1 15 15 ARG HB2 H 1 1.730 0.03 . 2 . . . . . . . . 6530 1 56 . 1 1 15 15 ARG HB3 H 1 1.630 0.03 . 2 . . . . . . . . 6530 1 57 . 1 1 15 15 ARG HG2 H 1 1.334 0.03 . 2 . . . . . . . . 6530 1 58 . 1 1 15 15 ARG HG3 H 1 1.289 0.03 . 2 . . . . . . . . 6530 1 59 . 1 1 15 15 ARG HD2 H 1 3.198 0.03 . 1 . . . . . . . . 6530 1 60 . 1 1 15 15 ARG HD3 H 1 3.198 0.03 . 1 . . . . . . . . 6530 1 61 . 1 1 15 15 ARG N N 15 123.758 0.3 . 1 . . . . . . . . 6530 1 62 . 1 1 16 16 ARG H H 1 8.697 0.03 . 1 . . . . . . . . 6530 1 63 . 1 1 16 16 ARG HA H 1 4.449 0.03 . 1 . . . . . . . . 6530 1 64 . 1 1 16 16 ARG HB2 H 1 1.269 0.03 . 2 . . . . . . . . 6530 1 65 . 1 1 16 16 ARG HB3 H 1 -0.059 0.03 . 2 . . . . . . . . 6530 1 66 . 1 1 16 16 ARG HG2 H 1 1.340 0.03 . 2 . . . . . . . . 6530 1 67 . 1 1 16 16 ARG HG3 H 1 1.204 0.03 . 2 . . . . . . . . 6530 1 68 . 1 1 16 16 ARG HD2 H 1 2.983 0.03 . 2 . . . . . . . . 6530 1 69 . 1 1 16 16 ARG HD3 H 1 2.617 0.03 . 2 . . . . . . . . 6530 1 70 . 1 1 16 16 ARG N N 15 127.744 0.3 . 1 . . . . . . . . 6530 1 71 . 1 1 17 17 THR H H 1 7.829 0.03 . 1 . . . . . . . . 6530 1 72 . 1 1 17 17 THR HA H 1 5.210 0.03 . 1 . . . . . . . . 6530 1 73 . 1 1 17 17 THR HB H 1 3.862 0.03 . 1 . . . . . . . . 6530 1 74 . 1 1 17 17 THR HG21 H 1 1.084 0.03 . 1 . . . . . . . . 6530 1 75 . 1 1 17 17 THR HG22 H 1 1.084 0.03 . 1 . . . . . . . . 6530 1 76 . 1 1 17 17 THR HG23 H 1 1.084 0.03 . 1 . . . . . . . . 6530 1 77 . 1 1 17 17 THR N N 15 109.554 0.3 . 1 . . . . . . . . 6530 1 78 . 1 1 18 18 ASP H H 1 9.168 0.03 . 1 . . . . . . . . 6530 1 79 . 1 1 18 18 ASP HA H 1 4.910 0.03 . 1 . . . . . . . . 6530 1 80 . 1 1 18 18 ASP HB2 H 1 3.514 0.03 . 2 . . . . . . . . 6530 1 81 . 1 1 18 18 ASP HB3 H 1 2.769 0.03 . 2 . . . . . . . . 6530 1 82 . 1 1 18 18 ASP N N 15 125.723 0.3 . 1 . . . . . . . . 6530 1 83 . 1 1 19 19 VAL H H 1 8.055 0.03 . 1 . . . . . . . . 6530 1 84 . 1 1 19 19 VAL HA H 1 4.022 0.03 . 1 . . . . . . . . 6530 1 85 . 1 1 19 19 VAL HB H 1 2.250 0.03 . 1 . . . . . . . . 6530 1 86 . 1 1 19 19 VAL HG11 H 1 1.049 0.03 . 1 . . . . . . . . 6530 1 87 . 1 1 19 19 VAL HG12 H 1 1.049 0.03 . 1 . . . . . . . . 6530 1 88 . 1 1 19 19 VAL HG13 H 1 1.049 0.03 . 1 . . . . . . . . 6530 1 89 . 1 1 19 19 VAL HG21 H 1 1.049 0.03 . 1 . . . . . . . . 6530 1 90 . 1 1 19 19 VAL HG22 H 1 1.049 0.03 . 1 . . . . . . . . 6530 1 91 . 1 1 19 19 VAL HG23 H 1 1.049 0.03 . 1 . . . . . . . . 6530 1 92 . 1 1 19 19 VAL N N 15 115.541 0.3 . 1 . . . . . . . . 6530 1 93 . 1 1 20 20 GLU H H 1 8.086 0.03 . 1 . . . . . . . . 6530 1 94 . 1 1 20 20 GLU HA H 1 4.430 0.03 . 1 . . . . . . . . 6530 1 95 . 1 1 20 20 GLU HB2 H 1 2.106 0.03 . 1 . . . . . . . . 6530 1 96 . 1 1 20 20 GLU HB3 H 1 2.106 0.03 . 1 . . . . . . . . 6530 1 97 . 1 1 20 20 GLU HG2 H 1 2.289 0.03 . 2 . . . . . . . . 6530 1 98 . 1 1 20 20 GLU HG3 H 1 2.234 0.03 . 2 . . . . . . . . 6530 1 99 . 1 1 20 20 GLU N N 15 120.003 0.3 . 1 . . . . . . . . 6530 1 100 . 1 1 21 21 GLY H H 1 8.291 0.03 . 1 . . . . . . . . 6530 1 101 . 1 1 21 21 GLY HA2 H 1 4.269 0.03 . 2 . . . . . . . . 6530 1 102 . 1 1 21 21 GLY HA3 H 1 3.588 0.03 . 2 . . . . . . . . 6530 1 103 . 1 1 21 21 GLY N N 15 108.985 0.3 . 1 . . . . . . . . 6530 1 104 . 1 1 22 22 LYS H H 1 8.762 0.03 . 1 . . . . . . . . 6530 1 105 . 1 1 22 22 LYS HA H 1 4.430 0.03 . 1 . . . . . . . . 6530 1 106 . 1 1 22 22 LYS HB2 H 1 2.174 0.03 . 2 . . . . . . . . 6530 1 107 . 1 1 22 22 LYS HB3 H 1 1.988 0.03 . 2 . . . . . . . . 6530 1 108 . 1 1 22 22 LYS HG2 H 1 1.529 0.03 . 2 . . . . . . . . 6530 1 109 . 1 1 22 22 LYS HG3 H 1 1.456 0.03 . 2 . . . . . . . . 6530 1 110 . 1 1 22 22 LYS HD2 H 1 1.669 0.03 . 1 . . . . . . . . 6530 1 111 . 1 1 22 22 LYS HD3 H 1 1.669 0.03 . 1 . . . . . . . . 6530 1 112 . 1 1 22 22 LYS HE2 H 1 2.878 0.03 . 1 . . . . . . . . 6530 1 113 . 1 1 22 22 LYS HE3 H 1 2.878 0.03 . 1 . . . . . . . . 6530 1 114 . 1 1 22 22 LYS N N 15 123.760 0.3 . 1 . . . . . . . . 6530 1 115 . 1 1 23 23 VAL H H 1 8.320 0.03 . 1 . . . . . . . . 6530 1 116 . 1 1 23 23 VAL HA H 1 4.565 0.03 . 1 . . . . . . . . 6530 1 117 . 1 1 23 23 VAL HB H 1 1.868 0.03 . 1 . . . . . . . . 6530 1 118 . 1 1 23 23 VAL HG11 H 1 0.940 0.03 . 2 . . . . . . . . 6530 1 119 . 1 1 23 23 VAL HG12 H 1 0.940 0.03 . 2 . . . . . . . . 6530 1 120 . 1 1 23 23 VAL HG13 H 1 0.940 0.03 . 2 . . . . . . . . 6530 1 121 . 1 1 23 23 VAL HG21 H 1 0.640 0.03 . 2 . . . . . . . . 6530 1 122 . 1 1 23 23 VAL HG22 H 1 0.640 0.03 . 2 . . . . . . . . 6530 1 123 . 1 1 23 23 VAL HG23 H 1 0.640 0.03 . 2 . . . . . . . . 6530 1 124 . 1 1 23 23 VAL N N 15 124.363 0.3 . 1 . . . . . . . . 6530 1 125 . 1 1 24 24 TYR H H 1 8.591 0.03 . 1 . . . . . . . . 6530 1 126 . 1 1 24 24 TYR HA H 1 4.479 0.03 . 1 . . . . . . . . 6530 1 127 . 1 1 24 24 TYR HB2 H 1 2.121 0.03 . 2 . . . . . . . . 6530 1 128 . 1 1 24 24 TYR HB3 H 1 2.034 0.03 . 2 . . . . . . . . 6530 1 129 . 1 1 24 24 TYR HD1 H 1 6.789 0.03 . 1 . . . . . . . . 6530 1 130 . 1 1 24 24 TYR HD2 H 1 6.789 0.03 . 1 . . . . . . . . 6530 1 131 . 1 1 24 24 TYR HE1 H 1 6.311 0.03 . 1 . . . . . . . . 6530 1 132 . 1 1 24 24 TYR HE2 H 1 6.311 0.03 . 1 . . . . . . . . 6530 1 133 . 1 1 24 24 TYR N N 15 123.904 0.3 . 1 . . . . . . . . 6530 1 134 . 1 1 25 25 TYR H H 1 8.796 0.03 . 1 . . . . . . . . 6530 1 135 . 1 1 25 25 TYR HA H 1 5.334 0.03 . 1 . . . . . . . . 6530 1 136 . 1 1 25 25 TYR HB2 H 1 2.802 0.03 . 2 . . . . . . . . 6530 1 137 . 1 1 25 25 TYR HB3 H 1 2.753 0.03 . 2 . . . . . . . . 6530 1 138 . 1 1 25 25 TYR HD1 H 1 6.750 0.03 . 1 . . . . . . . . 6530 1 139 . 1 1 25 25 TYR HD2 H 1 6.750 0.03 . 1 . . . . . . . . 6530 1 140 . 1 1 25 25 TYR HE1 H 1 6.644 0.03 . 1 . . . . . . . . 6530 1 141 . 1 1 25 25 TYR HE2 H 1 6.644 0.03 . 1 . . . . . . . . 6530 1 142 . 1 1 25 25 TYR N N 15 116.387 0.3 . 1 . . . . . . . . 6530 1 143 . 1 1 26 26 PHE H H 1 9.395 0.03 . 1 . . . . . . . . 6530 1 144 . 1 1 26 26 PHE HA H 1 5.681 0.03 . 1 . . . . . . . . 6530 1 145 . 1 1 26 26 PHE HB2 H 1 2.802 0.03 . 2 . . . . . . . . 6530 1 146 . 1 1 26 26 PHE HB3 H 1 2.715 0.03 . 2 . . . . . . . . 6530 1 147 . 1 1 26 26 PHE HD1 H 1 7.037 0.03 . 1 . . . . . . . . 6530 1 148 . 1 1 26 26 PHE HD2 H 1 7.037 0.03 . 1 . . . . . . . . 6530 1 149 . 1 1 26 26 PHE HE1 H 1 7.141 0.03 . 1 . . . . . . . . 6530 1 150 . 1 1 26 26 PHE HE2 H 1 7.141 0.03 . 1 . . . . . . . . 6530 1 151 . 1 1 26 26 PHE HZ H 1 7.202 0.03 . 1 . . . . . . . . 6530 1 152 . 1 1 26 26 PHE N N 15 124.350 0.3 . 1 . . . . . . . . 6530 1 153 . 1 1 27 27 ASN H H 1 8.099 0.03 . 1 . . . . . . . . 6530 1 154 . 1 1 27 27 ASN HA H 1 4.431 0.03 . 1 . . . . . . . . 6530 1 155 . 1 1 27 27 ASN HB2 H 1 1.985 0.03 . 2 . . . . . . . . 6530 1 156 . 1 1 27 27 ASN HB3 H 1 -0.384 0.03 . 2 . . . . . . . . 6530 1 157 . 1 1 27 27 ASN HD21 H 1 6.661 0.03 . 1 . . . . . . . . 6530 1 158 . 1 1 27 27 ASN HD22 H 1 4.104 0.03 . 1 . . . . . . . . 6530 1 159 . 1 1 27 27 ASN N N 15 129.128 0.3 . 1 . . . . . . . . 6530 1 160 . 1 1 27 27 ASN ND2 N 15 110.400 0.3 . 1 . . . . . . . . 6530 1 161 . 1 1 28 28 VAL H H 1 8.134 0.03 . 1 . . . . . . . . 6530 1 162 . 1 1 28 28 VAL HA H 1 3.714 0.03 . 1 . . . . . . . . 6530 1 163 . 1 1 28 28 VAL HB H 1 2.246 0.03 . 1 . . . . . . . . 6530 1 164 . 1 1 28 28 VAL HG11 H 1 0.904 0.03 . 2 . . . . . . . . 6530 1 165 . 1 1 28 28 VAL HG12 H 1 0.904 0.03 . 2 . . . . . . . . 6530 1 166 . 1 1 28 28 VAL HG13 H 1 0.904 0.03 . 2 . . . . . . . . 6530 1 167 . 1 1 28 28 VAL HG21 H 1 0.991 0.03 . 2 . . . . . . . . 6530 1 168 . 1 1 28 28 VAL HG22 H 1 0.991 0.03 . 2 . . . . . . . . 6530 1 169 . 1 1 28 28 VAL HG23 H 1 0.991 0.03 . 2 . . . . . . . . 6530 1 170 . 1 1 28 28 VAL N N 15 119.631 0.3 . 1 . . . . . . . . 6530 1 171 . 1 1 29 29 ARG H H 1 8.150 0.03 . 1 . . . . . . . . 6530 1 172 . 1 1 29 29 ARG HA H 1 4.251 0.03 . 1 . . . . . . . . 6530 1 173 . 1 1 29 29 ARG HB2 H 1 1.855 0.03 . 1 . . . . . . . . 6530 1 174 . 1 1 29 29 ARG HB3 H 1 1.855 0.03 . 1 . . . . . . . . 6530 1 175 . 1 1 29 29 ARG HG2 H 1 1.533 0.03 . 1 . . . . . . . . 6530 1 176 . 1 1 29 29 ARG HG3 H 1 1.533 0.03 . 1 . . . . . . . . 6530 1 177 . 1 1 29 29 ARG HD2 H 1 3.125 0.03 . 1 . . . . . . . . 6530 1 178 . 1 1 29 29 ARG HD3 H 1 3.125 0.03 . 1 . . . . . . . . 6530 1 179 . 1 1 29 29 ARG N N 15 119.154 0.3 . 1 . . . . . . . . 6530 1 180 . 1 1 30 30 THR H H 1 7.653 0.03 . 1 . . . . . . . . 6530 1 181 . 1 1 30 30 THR HA H 1 4.127 0.03 . 1 . . . . . . . . 6530 1 182 . 1 1 30 30 THR HB H 1 3.616 0.03 . 1 . . . . . . . . 6530 1 183 . 1 1 30 30 THR HG21 H 1 0.910 0.03 . 1 . . . . . . . . 6530 1 184 . 1 1 30 30 THR HG22 H 1 0.910 0.03 . 1 . . . . . . . . 6530 1 185 . 1 1 30 30 THR HG23 H 1 0.910 0.03 . 1 . . . . . . . . 6530 1 186 . 1 1 30 30 THR N N 15 107.709 0.3 . 1 . . . . . . . . 6530 1 187 . 1 1 31 31 LEU H H 1 7.920 0.03 . 1 . . . . . . . . 6530 1 188 . 1 1 31 31 LEU HA H 1 3.610 0.03 . 1 . . . . . . . . 6530 1 189 . 1 1 31 31 LEU HB2 H 1 2.120 0.03 . 1 . . . . . . . . 6530 1 190 . 1 1 31 31 LEU HB3 H 1 2.120 0.03 . 1 . . . . . . . . 6530 1 191 . 1 1 31 31 LEU HG H 1 1.619 0.03 . 1 . . . . . . . . 6530 1 192 . 1 1 31 31 LEU HD11 H 1 1.302 0.03 . 2 . . . . . . . . 6530 1 193 . 1 1 31 31 LEU HD12 H 1 1.302 0.03 . 2 . . . . . . . . 6530 1 194 . 1 1 31 31 LEU HD13 H 1 1.302 0.03 . 2 . . . . . . . . 6530 1 195 . 1 1 31 31 LEU HD21 H 1 0.922 0.03 . 2 . . . . . . . . 6530 1 196 . 1 1 31 31 LEU HD22 H 1 0.922 0.03 . 2 . . . . . . . . 6530 1 197 . 1 1 31 31 LEU HD23 H 1 0.922 0.03 . 2 . . . . . . . . 6530 1 198 . 1 1 31 31 LEU N N 15 119.046 0.3 . 1 . . . . . . . . 6530 1 199 . 1 1 32 32 THR H H 1 6.767 0.03 . 1 . . . . . . . . 6530 1 200 . 1 1 32 32 THR HA H 1 4.377 0.03 . 1 . . . . . . . . 6530 1 201 . 1 1 32 32 THR HB H 1 3.709 0.03 . 1 . . . . . . . . 6530 1 202 . 1 1 32 32 THR HG21 H 1 1.253 0.03 . 1 . . . . . . . . 6530 1 203 . 1 1 32 32 THR HG22 H 1 1.253 0.03 . 1 . . . . . . . . 6530 1 204 . 1 1 32 32 THR HG23 H 1 1.253 0.03 . 1 . . . . . . . . 6530 1 205 . 1 1 32 32 THR N N 15 113.314 0.3 . 1 . . . . . . . . 6530 1 206 . 1 1 33 33 THR H H 1 8.419 0.03 . 1 . . . . . . . . 6530 1 207 . 1 1 33 33 THR HA H 1 5.649 0.03 . 1 . . . . . . . . 6530 1 208 . 1 1 33 33 THR HB H 1 4.014 0.03 . 1 . . . . . . . . 6530 1 209 . 1 1 33 33 THR HG21 H 1 1.094 0.03 . 1 . . . . . . . . 6530 1 210 . 1 1 33 33 THR HG22 H 1 1.094 0.03 . 1 . . . . . . . . 6530 1 211 . 1 1 33 33 THR HG23 H 1 1.094 0.03 . 1 . . . . . . . . 6530 1 212 . 1 1 33 33 THR N N 15 117.263 0.3 . 1 . . . . . . . . 6530 1 213 . 1 1 34 34 THR H H 1 9.222 0.03 . 1 . . . . . . . . 6530 1 214 . 1 1 34 34 THR HA H 1 4.805 0.03 . 1 . . . . . . . . 6530 1 215 . 1 1 34 34 THR HB H 1 4.301 0.03 . 1 . . . . . . . . 6530 1 216 . 1 1 34 34 THR HG21 H 1 1.180 0.03 . 1 . . . . . . . . 6530 1 217 . 1 1 34 34 THR HG22 H 1 1.180 0.03 . 1 . . . . . . . . 6530 1 218 . 1 1 34 34 THR HG23 H 1 1.180 0.03 . 1 . . . . . . . . 6530 1 219 . 1 1 34 34 THR N N 15 118.551 0.3 . 1 . . . . . . . . 6530 1 220 . 1 1 35 35 TRP H H 1 8.744 0.03 . 1 . . . . . . . . 6530 1 221 . 1 1 35 35 TRP HA H 1 4.908 0.03 . 1 . . . . . . . . 6530 1 222 . 1 1 35 35 TRP HB2 H 1 3.697 0.03 . 2 . . . . . . . . 6530 1 223 . 1 1 35 35 TRP HB3 H 1 3.166 0.03 . 2 . . . . . . . . 6530 1 224 . 1 1 35 35 TRP HD1 H 1 7.402 0.03 . 1 . . . . . . . . 6530 1 225 . 1 1 35 35 TRP HE1 H 1 10.144 0.03 . 2 . . . . . . . . 6530 1 226 . 1 1 35 35 TRP HE3 H 1 7.960 0.03 . 3 . . . . . . . . 6530 1 227 . 1 1 35 35 TRP HZ2 H 1 7.289 0.03 . 3 . . . . . . . . 6530 1 228 . 1 1 35 35 TRP HZ3 H 1 6.990 0.03 . 3 . . . . . . . . 6530 1 229 . 1 1 35 35 TRP HH2 H 1 7.170 0.03 . 1 . . . . . . . . 6530 1 230 . 1 1 35 35 TRP N N 15 125.320 0.3 . 1 . . . . . . . . 6530 1 231 . 1 1 35 35 TRP NE1 N 15 129.134 0.3 . 1 . . . . . . . . 6530 1 232 . 1 1 36 36 GLU H H 1 8.089 0.03 . 1 . . . . . . . . 6530 1 233 . 1 1 36 36 GLU HA H 1 4.510 0.03 . 1 . . . . . . . . 6530 1 234 . 1 1 36 36 GLU HB2 H 1 1.862 0.03 . 2 . . . . . . . . 6530 1 235 . 1 1 36 36 GLU HB3 H 1 1.792 0.03 . 2 . . . . . . . . 6530 1 236 . 1 1 36 36 GLU HG2 H 1 2.168 0.03 . 1 . . . . . . . . 6530 1 237 . 1 1 36 36 GLU HG3 H 1 2.168 0.03 . 1 . . . . . . . . 6530 1 238 . 1 1 36 36 GLU N N 15 121.491 0.3 . 1 . . . . . . . . 6530 1 239 . 1 1 37 37 ARG H H 1 8.422 0.03 . 1 . . . . . . . . 6530 1 240 . 1 1 37 37 ARG HA H 1 2.741 0.03 . 1 . . . . . . . . 6530 1 241 . 1 1 37 37 ARG HB2 H 1 1.396 0.03 . 1 . . . . . . . . 6530 1 242 . 1 1 37 37 ARG HB3 H 1 1.396 0.03 . 1 . . . . . . . . 6530 1 243 . 1 1 37 37 ARG HG2 H 1 1.108 0.03 . 2 . . . . . . . . 6530 1 244 . 1 1 37 37 ARG HG3 H 1 0.897 0.03 . 2 . . . . . . . . 6530 1 245 . 1 1 37 37 ARG HD2 H 1 3.019 0.03 . 1 . . . . . . . . 6530 1 246 . 1 1 37 37 ARG HD3 H 1 3.019 0.03 . 1 . . . . . . . . 6530 1 247 . 1 1 37 37 ARG N N 15 126.118 0.3 . 1 . . . . . . . . 6530 1 248 . 1 1 38 38 PRO HA H 1 4.010 0.03 . 1 . . . . . . . . 6530 1 249 . 1 1 38 38 PRO HB2 H 1 0.742 0.03 . 2 . . . . . . . . 6530 1 250 . 1 1 38 38 PRO HB3 H 1 0.942 0.03 . 2 . . . . . . . . 6530 1 251 . 1 1 38 38 PRO HG2 H 1 0.087 0.03 . 2 . . . . . . . . 6530 1 252 . 1 1 38 38 PRO HG3 H 1 0.457 0.03 . 2 . . . . . . . . 6530 1 253 . 1 1 38 38 PRO HD2 H 1 2.157 0.03 . 2 . . . . . . . . 6530 1 254 . 1 1 38 38 PRO HD3 H 1 2.608 0.03 . 2 . . . . . . . . 6530 1 255 . 1 1 39 39 THR H H 1 7.868 0.03 . 1 . . . . . . . . 6530 1 256 . 1 1 39 39 THR HA H 1 4.282 0.03 . 1 . . . . . . . . 6530 1 257 . 1 1 39 39 THR HB H 1 4.080 0.03 . 1 . . . . . . . . 6530 1 258 . 1 1 39 39 THR HG21 H 1 1.031 0.03 . 1 . . . . . . . . 6530 1 259 . 1 1 39 39 THR HG22 H 1 1.031 0.03 . 1 . . . . . . . . 6530 1 260 . 1 1 39 39 THR HG23 H 1 1.031 0.03 . 1 . . . . . . . . 6530 1 261 . 1 1 39 39 THR N N 15 112.190 0.3 . 1 . . . . . . . . 6530 1 262 . 1 1 40 40 ILE H H 1 8.008 0.03 . 1 . . . . . . . . 6530 1 263 . 1 1 40 40 ILE HA H 1 4.184 0.03 . 1 . . . . . . . . 6530 1 264 . 1 1 40 40 ILE HB H 1 1.783 0.03 . 1 . . . . . . . . 6530 1 265 . 1 1 40 40 ILE HG12 H 1 1.442 0.03 . 1 . . . . . . . . 6530 1 266 . 1 1 40 40 ILE HG13 H 1 1.442 0.03 . 1 . . . . . . . . 6530 1 267 . 1 1 40 40 ILE HG21 H 1 0.846 0.03 . 1 . . . . . . . . 6530 1 268 . 1 1 40 40 ILE HG22 H 1 0.846 0.03 . 1 . . . . . . . . 6530 1 269 . 1 1 40 40 ILE HG23 H 1 0.846 0.03 . 1 . . . . . . . . 6530 1 270 . 1 1 40 40 ILE HD11 H 1 1.080 0.03 . 1 . . . . . . . . 6530 1 271 . 1 1 40 40 ILE HD12 H 1 1.080 0.03 . 1 . . . . . . . . 6530 1 272 . 1 1 40 40 ILE HD13 H 1 1.080 0.03 . 1 . . . . . . . . 6530 1 273 . 1 1 40 40 ILE N N 15 121.593 0.3 . 1 . . . . . . . . 6530 1 274 . 1 1 41 41 ILE H H 1 8.268 0.03 . 1 . . . . . . . . 6530 1 275 . 1 1 41 41 ILE HA H 1 4.136 0.03 . 1 . . . . . . . . 6530 1 276 . 1 1 41 41 ILE HB H 1 1.813 0.03 . 1 . . . . . . . . 6530 1 277 . 1 1 41 41 ILE HG12 H 1 1.523 0.03 . 1 . . . . . . . . 6530 1 278 . 1 1 41 41 ILE HG13 H 1 1.523 0.03 . 1 . . . . . . . . 6530 1 279 . 1 1 41 41 ILE HG21 H 1 0.867 0.03 . 1 . . . . . . . . 6530 1 280 . 1 1 41 41 ILE HG22 H 1 0.867 0.03 . 1 . . . . . . . . 6530 1 281 . 1 1 41 41 ILE HG23 H 1 0.867 0.03 . 1 . . . . . . . . 6530 1 282 . 1 1 41 41 ILE HD11 H 1 1.122 0.03 . 1 . . . . . . . . 6530 1 283 . 1 1 41 41 ILE HD12 H 1 1.122 0.03 . 1 . . . . . . . . 6530 1 284 . 1 1 41 41 ILE HD13 H 1 1.122 0.03 . 1 . . . . . . . . 6530 1 285 . 1 1 41 41 ILE N N 15 125.934 0.3 . 1 . . . . . . . . 6530 1 286 . 1 1 42 42 LEU H H 1 8.351 0.03 . 1 . . . . . . . . 6530 1 287 . 1 1 42 42 LEU HA H 1 4.430 0.03 . 1 . . . . . . . . 6530 1 288 . 1 1 42 42 LEU HB2 H 1 1.581 0.03 . 1 . . . . . . . . 6530 1 289 . 1 1 42 42 LEU HB3 H 1 1.581 0.03 . 1 . . . . . . . . 6530 1 290 . 1 1 42 42 LEU HG H 1 1.596 0.03 . 1 . . . . . . . . 6530 1 291 . 1 1 42 42 LEU HD11 H 1 0.884 0.03 . 2 . . . . . . . . 6530 1 292 . 1 1 42 42 LEU HD12 H 1 0.884 0.03 . 2 . . . . . . . . 6530 1 293 . 1 1 42 42 LEU HD13 H 1 0.884 0.03 . 2 . . . . . . . . 6530 1 294 . 1 1 42 42 LEU HD21 H 1 0.832 0.03 . 2 . . . . . . . . 6530 1 295 . 1 1 42 42 LEU HD22 H 1 0.832 0.03 . 2 . . . . . . . . 6530 1 296 . 1 1 42 42 LEU HD23 H 1 0.832 0.03 . 2 . . . . . . . . 6530 1 297 . 1 1 42 42 LEU N N 15 128.286 0.3 . 1 . . . . . . . . 6530 1 298 . 1 1 43 43 GLU H H 1 7.888 0.03 . 1 . . . . . . . . 6530 1 299 . 1 1 43 43 GLU HA H 1 4.094 0.03 . 1 . . . . . . . . 6530 1 300 . 1 1 43 43 GLU HB2 H 1 2.011 0.03 . 2 . . . . . . . . 6530 1 301 . 1 1 43 43 GLU HB3 H 1 1.860 0.03 . 2 . . . . . . . . 6530 1 302 . 1 1 43 43 GLU HG2 H 1 2.161 0.03 . 1 . . . . . . . . 6530 1 303 . 1 1 43 43 GLU HG3 H 1 2.161 0.03 . 1 . . . . . . . . 6530 1 304 . 1 1 43 43 GLU N N 15 127.171 0.3 . 1 . . . . . . . . 6530 1 stop_ save_