data_5152 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5152 _Entry.Title ; Designed Protein G Core Variants Fold to Native-like Structures: Sequence Selection by ORBIT Tolerates Variation in Backbone Specification ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-13 _Entry.Accession_date 2001-09-14 _Entry.Last_release_date 2001-10-17 _Entry.Original_release_date 2001-10-17 _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 S. Ross . A. . 5152 2 C. Sarisky . A. . 5152 3 A. Su . . . 5152 4 S. Mayo . L. . 5152 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5152 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 371 5152 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 . . 2001-10-17 2001-09-13 original author . 5152 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1FCL 'BMRB Entry Tracking System' 5152 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5152 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11266631 _Citation.Full_citation . _Citation.Title ; Designed Protein G Core Variants Fold to Native-like Structures: Sequence Selection by ORBIT Tolerates Variation in Backbone Specification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _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 450 _Citation.Page_last 454 _Citation.Year 2001 _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 S. Ross . A. . 5152 1 2 C. Sarisky . A. . 5152 1 3 A. Su . . . 5152 1 4 S. Mayo . L. . 5152 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'designed core mutant' 5152 1 'streptococcal protein G' 5152 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_protein_G _Assembly.Sf_category assembly _Assembly.Sf_framecode system_protein_G _Assembly.Entry_ID 5152 _Assembly.ID 1 _Assembly.Name 'IMMUNOGLOBULIN G BINDING PROTEIN G' _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 5152 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 'immunoglobulin G binding protein G' 1 $protein_G . . . native . . . . . 5152 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 1FCL . . . . . . 5152 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'IMMUNOGLOBULIN G BINDING PROTEIN G' system 5152 1 'protein G' abbreviation 5152 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein_G _Entity.Sf_category entity _Entity.Sf_framecode protein_G _Entity.Entry_ID 5152 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'IMMUNOGLOBULIN G BINDING PROTEIN G' _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 ; TTFKLIINGKTLKGETTTEA VDAATAEKVLKQYINDNGID GEWTYDDATKTWTVTE ; _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 56 _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 BMRB 15408 . delta1.5 . . . . . 100.00 57 100.00 100.00 3.25e-29 . . . . 5152 1 2 no PDB 1FCL . "Delta1.5: A Computationally Designed Core Variant Of The B1 Domain Of Streptococcal Protein G" . . . . . 100.00 56 100.00 100.00 3.91e-29 . . . . 5152 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID delta1.5 variant 5152 1 'IMMUNOGLOBULIN G BINDING PROTEIN G' common 5152 1 'protein G' abbreviation 5152 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 . THR . 5152 1 2 . THR . 5152 1 3 . PHE . 5152 1 4 . LYS . 5152 1 5 . LEU . 5152 1 6 . ILE . 5152 1 7 . ILE . 5152 1 8 . ASN . 5152 1 9 . GLY . 5152 1 10 . LYS . 5152 1 11 . THR . 5152 1 12 . LEU . 5152 1 13 . LYS . 5152 1 14 . GLY . 5152 1 15 . GLU . 5152 1 16 . THR . 5152 1 17 . THR . 5152 1 18 . THR . 5152 1 19 . GLU . 5152 1 20 . ALA . 5152 1 21 . VAL . 5152 1 22 . ASP . 5152 1 23 . ALA . 5152 1 24 . ALA . 5152 1 25 . THR . 5152 1 26 . ALA . 5152 1 27 . GLU . 5152 1 28 . LYS . 5152 1 29 . VAL . 5152 1 30 . LEU . 5152 1 31 . LYS . 5152 1 32 . GLN . 5152 1 33 . TYR . 5152 1 34 . ILE . 5152 1 35 . ASN . 5152 1 36 . ASP . 5152 1 37 . ASN . 5152 1 38 . GLY . 5152 1 39 . ILE . 5152 1 40 . ASP . 5152 1 41 . GLY . 5152 1 42 . GLU . 5152 1 43 . TRP . 5152 1 44 . THR . 5152 1 45 . TYR . 5152 1 46 . ASP . 5152 1 47 . ASP . 5152 1 48 . ALA . 5152 1 49 . THR . 5152 1 50 . LYS . 5152 1 51 . THR . 5152 1 52 . TRP . 5152 1 53 . THR . 5152 1 54 . VAL . 5152 1 55 . THR . 5152 1 56 . GLU . 5152 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 . THR 1 1 5152 1 . THR 2 2 5152 1 . PHE 3 3 5152 1 . LYS 4 4 5152 1 . LEU 5 5 5152 1 . ILE 6 6 5152 1 . ILE 7 7 5152 1 . ASN 8 8 5152 1 . GLY 9 9 5152 1 . LYS 10 10 5152 1 . THR 11 11 5152 1 . LEU 12 12 5152 1 . LYS 13 13 5152 1 . GLY 14 14 5152 1 . GLU 15 15 5152 1 . THR 16 16 5152 1 . THR 17 17 5152 1 . THR 18 18 5152 1 . GLU 19 19 5152 1 . ALA 20 20 5152 1 . VAL 21 21 5152 1 . ASP 22 22 5152 1 . ALA 23 23 5152 1 . ALA 24 24 5152 1 . THR 25 25 5152 1 . ALA 26 26 5152 1 . GLU 27 27 5152 1 . LYS 28 28 5152 1 . VAL 29 29 5152 1 . LEU 30 30 5152 1 . LYS 31 31 5152 1 . GLN 32 32 5152 1 . TYR 33 33 5152 1 . ILE 34 34 5152 1 . ASN 35 35 5152 1 . ASP 36 36 5152 1 . ASN 37 37 5152 1 . GLY 38 38 5152 1 . ILE 39 39 5152 1 . ASP 40 40 5152 1 . GLY 41 41 5152 1 . GLU 42 42 5152 1 . TRP 43 43 5152 1 . THR 44 44 5152 1 . TYR 45 45 5152 1 . ASP 46 46 5152 1 . ASP 47 47 5152 1 . ALA 48 48 5152 1 . THR 49 49 5152 1 . LYS 50 50 5152 1 . THR 51 51 5152 1 . TRP 52 52 5152 1 . THR 53 53 5152 1 . VAL 54 54 5152 1 . THR 55 55 5152 1 . GLU 56 56 5152 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 5152 _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 $protein_G . 1306 . . 'Streptococcus sp.' 'Streptococcus sp.' . . Eubacteria . Streptococcus sp. . . . . . . . . . . . . . . . . . . . . . 5152 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 5152 _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 $protein_G . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5152 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5152 _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 'IMMUNOGLOBULIN G BINDING PROTEIN G' . . . 1 $protein_G . . 1 . . mM . . . . 5152 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5152 1 3 H2O . . . . . . . 90 . . % . . . . 5152 1 4 D2O . . . . . . . 10 . . % . . . . 5152 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5152 _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 'IMMUNOGLOBULIN G BINDING PROTEIN G' . . . 1 $protein_G . . 1 . . mM . . . . 5152 2 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5152 2 3 D2O . . . . . . . 100 . . % . . . . 5152 2 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 5152 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 5152 1 pH 6.0 0.1 n/a 5152 1 pressure 1 . atm 5152 1 temperature 298 1 K 5152 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR_1 _Software.Sf_category software _Software.Sf_framecode VNMR_1 _Software.Entry_ID 5152 _Software.ID 1 _Software.Name VNMR _Software.Version 5.2f _Software.Details 'Varian Associates' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5152 1 stop_ save_ save_VNMR_2 _Software.Sf_category software _Software.Sf_framecode VNMR_2 _Software.Entry_ID 5152 _Software.ID 2 _Software.Name VNMR _Software.Version 5.3a _Software.Details 'Varian Associates' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5152 2 stop_ save_ save_VNMR_3 _Software.Sf_category software _Software.Sf_framecode VNMR_3 _Software.Entry_ID 5152 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1b _Software.Details 'Varian Associates' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5152 3 stop_ save_ save_NMRcompass _Software.Sf_category software _Software.Sf_framecode NMRcompass _Software.Entry_ID 5152 _Software.ID 4 _Software.Name NMRCompass _Software.Version 2.5 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5152 4 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5152 _Software.ID 5 _Software.Name ANSIG _Software.Version 3.3 _Software.Details 'P. Kraulis' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5152 5 stop_ save_ save_X-plor _Software.Sf_category software _Software.Sf_framecode X-plor _Software.Entry_ID 5152 _Software.ID 6 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5152 6 'structure solution' 5152 6 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 5152 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _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 5152 _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 UNITYplus . 600 . . . 5152 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 5152 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5152 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5152 1 3 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5152 1 4 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5152 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 5152 _NMR_spec_expt.ID 1 _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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5152 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5152 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name E-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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5152 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 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 5152 _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 H2O protons . . . . ppm 4.7718 internal direct 1.0 internal cylindrical parallel . . . . . . 5152 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 5152 _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 . 5152 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 THR HA H 1 3.787 0.02 . 1 . . . . . . . . 5152 1 2 . 1 1 1 1 THR HB H 1 4.086 0.02 . 1 . . . . . . . . 5152 1 3 . 1 1 1 1 THR HG21 H 1 0.697 0.02 . 1 . . . . . . . . 5152 1 4 . 1 1 1 1 THR HG22 H 1 0.697 0.02 . 1 . . . . . . . . 5152 1 5 . 1 1 1 1 THR HG23 H 1 0.697 0.02 . 1 . . . . . . . . 5152 1 6 . 1 1 2 2 THR H H 1 8.717 0.02 . 1 . . . . . . . . 5152 1 7 . 1 1 2 2 THR HA H 1 4.767 0.02 . 1 . . . . . . . . 5152 1 8 . 1 1 2 2 THR HB H 1 3.864 0.02 . 1 . . . . . . . . 5152 1 9 . 1 1 2 2 THR HG21 H 1 1.155 0.02 . 1 . . . . . . . . 5152 1 10 . 1 1 2 2 THR HG22 H 1 1.155 0.02 . 1 . . . . . . . . 5152 1 11 . 1 1 2 2 THR HG23 H 1 1.155 0.02 . 1 . . . . . . . . 5152 1 12 . 1 1 3 3 PHE H H 1 9.34 0.02 . 1 . . . . . . . . 5152 1 13 . 1 1 3 3 PHE HA H 1 5.262 0.02 . 1 . . . . . . . . 5152 1 14 . 1 1 3 3 PHE HB2 H 1 2.831 0.02 . 1 . . . . . . . . 5152 1 15 . 1 1 3 3 PHE HB3 H 1 3.245 0.02 . 1 . . . . . . . . 5152 1 16 . 1 1 3 3 PHE HD1 H 1 7.24 0.02 . 1 . . . . . . . . 5152 1 17 . 1 1 3 3 PHE HD2 H 1 7.24 0.02 . 1 . . . . . . . . 5152 1 18 . 1 1 3 3 PHE HE1 H 1 5.981 0.02 . 1 . . . . . . . . 5152 1 19 . 1 1 3 3 PHE HE2 H 1 5.981 0.02 . 1 . . . . . . . . 5152 1 20 . 1 1 3 3 PHE HZ H 1 5.981 0.02 . 1 . . . . . . . . 5152 1 21 . 1 1 4 4 LYS H H 1 8.789 0.02 . 1 . . . . . . . . 5152 1 22 . 1 1 4 4 LYS HA H 1 5.163 0.02 . 1 . . . . . . . . 5152 1 23 . 1 1 4 4 LYS HB2 H 1 1.876 0.02 . 1 . . . . . . . . 5152 1 24 . 1 1 4 4 LYS HB3 H 1 2.061 0.02 . 1 . . . . . . . . 5152 1 25 . 1 1 4 4 LYS HG2 H 1 1.388 0.02 . 1 . . . . . . . . 5152 1 26 . 1 1 4 4 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 5152 1 27 . 1 1 4 4 LYS HD2 H 1 1.608 0.02 . 1 . . . . . . . . 5152 1 28 . 1 1 4 4 LYS HD3 H 1 1.608 0.02 . 1 . . . . . . . . 5152 1 29 . 1 1 4 4 LYS HE2 H 1 2.756 0.02 . 1 . . . . . . . . 5152 1 30 . 1 1 4 4 LYS HE3 H 1 2.838 0.02 . 1 . . . . . . . . 5152 1 31 . 1 1 5 5 LEU H H 1 8.890 0.02 . 1 . . . . . . . . 5152 1 32 . 1 1 5 5 LEU HA H 1 5.619 0.02 . 1 . . . . . . . . 5152 1 33 . 1 1 5 5 LEU HB2 H 1 1.462 0.02 . 1 . . . . . . . . 5152 1 34 . 1 1 5 5 LEU HB3 H 1 1.700 0.02 . 1 . . . . . . . . 5152 1 35 . 1 1 5 5 LEU HG H 1 1.241 0.02 . 1 . . . . . . . . 5152 1 36 . 1 1 5 5 LEU HD11 H 1 0.680 0.02 . 1 . . . . . . . . 5152 1 37 . 1 1 5 5 LEU HD12 H 1 0.680 0.02 . 1 . . . . . . . . 5152 1 38 . 1 1 5 5 LEU HD13 H 1 0.680 0.02 . 1 . . . . . . . . 5152 1 39 . 1 1 5 5 LEU HD21 H 1 0.789 0.02 . 1 . . . . . . . . 5152 1 40 . 1 1 5 5 LEU HD22 H 1 0.789 0.02 . 1 . . . . . . . . 5152 1 41 . 1 1 5 5 LEU HD23 H 1 0.789 0.02 . 1 . . . . . . . . 5152 1 42 . 1 1 6 6 ILE H H 1 9.378 0.02 . 1 . . . . . . . . 5152 1 43 . 1 1 6 6 ILE HA H 1 4.377 0.02 . 1 . . . . . . . . 5152 1 44 . 1 1 6 6 ILE HB H 1 2.052 0.02 . 1 . . . . . . . . 5152 1 45 . 1 1 6 6 ILE HG12 H 1 1.123 0.02 . 1 . . . . . . . . 5152 1 46 . 1 1 6 6 ILE HG13 H 1 1.49 0.02 . 1 . . . . . . . . 5152 1 47 . 1 1 6 6 ILE HG21 H 1 0.81 0.02 . 1 . . . . . . . . 5152 1 48 . 1 1 6 6 ILE HG22 H 1 0.81 0.02 . 1 . . . . . . . . 5152 1 49 . 1 1 6 6 ILE HG23 H 1 0.81 0.02 . 1 . . . . . . . . 5152 1 50 . 1 1 6 6 ILE HD11 H 1 0.856 0.02 . 1 . . . . . . . . 5152 1 51 . 1 1 6 6 ILE HD12 H 1 0.856 0.02 . 1 . . . . . . . . 5152 1 52 . 1 1 6 6 ILE HD13 H 1 0.856 0.02 . 1 . . . . . . . . 5152 1 53 . 1 1 7 7 ILE H H 1 8.82 0.02 . 1 . . . . . . . . 5152 1 54 . 1 1 7 7 ILE HA H 1 4.155 0.02 . 1 . . . . . . . . 5152 1 55 . 1 1 7 7 ILE HB H 1 1.584 0.02 . 1 . . . . . . . . 5152 1 56 . 1 1 7 7 ILE HG12 H 1 1.408 0.02 . 1 . . . . . . . . 5152 1 57 . 1 1 7 7 ILE HG13 H 1 1.408 0.02 . 1 . . . . . . . . 5152 1 58 . 1 1 7 7 ILE HG21 H 1 0.683 0.02 . 1 . . . . . . . . 5152 1 59 . 1 1 7 7 ILE HG22 H 1 0.683 0.02 . 1 . . . . . . . . 5152 1 60 . 1 1 7 7 ILE HG23 H 1 0.683 0.02 . 1 . . . . . . . . 5152 1 61 . 1 1 7 7 ILE HD11 H 1 0.765 0.02 . 1 . . . . . . . . 5152 1 62 . 1 1 7 7 ILE HD12 H 1 0.765 0.02 . 1 . . . . . . . . 5152 1 63 . 1 1 7 7 ILE HD13 H 1 0.765 0.02 . 1 . . . . . . . . 5152 1 64 . 1 1 8 8 ASN H H 1 9.084 0.02 . 1 . . . . . . . . 5152 1 65 . 1 1 8 8 ASN HA H 1 5.339 0.02 . 1 . . . . . . . . 5152 1 66 . 1 1 8 8 ASN HB2 H 1 2.574 0.02 . 1 . . . . . . . . 5152 1 67 . 1 1 8 8 ASN HB3 H 1 3.026 0.02 . 1 . . . . . . . . 5152 1 68 . 1 1 8 8 ASN HD21 H 1 6.824 0.02 . 1 . . . . . . . . 5152 1 69 . 1 1 8 8 ASN HD22 H 1 7.202 0.02 . 1 . . . . . . . . 5152 1 70 . 1 1 9 9 GLY H H 1 7.886 0.02 . 1 . . . . . . . . 5152 1 71 . 1 1 9 9 GLY HA2 H 1 4.088 0.02 . 1 . . . . . . . . 5152 1 72 . 1 1 9 9 GLY HA3 H 1 4.497 0.02 . 1 . . . . . . . . 5152 1 73 . 1 1 10 10 LYS H H 1 9.377 0.02 . 1 . . . . . . . . 5152 1 74 . 1 1 10 10 LYS HA H 1 4.089 0.02 . 1 . . . . . . . . 5152 1 75 . 1 1 10 10 LYS HB2 H 1 1.815 0.02 . 1 . . . . . . . . 5152 1 76 . 1 1 10 10 LYS HB3 H 1 1.815 0.02 . 1 . . . . . . . . 5152 1 77 . 1 1 10 10 LYS HG2 H 1 1.449 0.02 . 1 . . . . . . . . 5152 1 78 . 1 1 10 10 LYS HG3 H 1 1.486 0.02 . 1 . . . . . . . . 5152 1 79 . 1 1 10 10 LYS HD2 H 1 1.67 0.02 . 1 . . . . . . . . 5152 1 80 . 1 1 10 10 LYS HD3 H 1 1.67 0.02 . 1 . . . . . . . . 5152 1 81 . 1 1 10 10 LYS HE2 H 1 2.987 0.02 . 1 . . . . . . . . 5152 1 82 . 1 1 10 10 LYS HE3 H 1 2.987 0.02 . 1 . . . . . . . . 5152 1 83 . 1 1 11 11 THR H H 1 8.852 0.02 . 1 . . . . . . . . 5152 1 84 . 1 1 11 11 THR HA H 1 4.377 0.02 . 1 . . . . . . . . 5152 1 85 . 1 1 11 11 THR HB H 1 4.198 0.02 . 1 . . . . . . . . 5152 1 86 . 1 1 11 11 THR HG21 H 1 1.132 0.02 . 1 . . . . . . . . 5152 1 87 . 1 1 11 11 THR HG22 H 1 1.132 0.02 . 1 . . . . . . . . 5152 1 88 . 1 1 11 11 THR HG23 H 1 1.132 0.02 . 1 . . . . . . . . 5152 1 89 . 1 1 12 12 LEU H H 1 7.57 0.02 . 1 . . . . . . . . 5152 1 90 . 1 1 12 12 LEU HA H 1 4.47 0.02 . 1 . . . . . . . . 5152 1 91 . 1 1 12 12 LEU HB2 H 1 1.419 0.02 . 1 . . . . . . . . 5152 1 92 . 1 1 12 12 LEU HB3 H 1 1.615 0.02 . 1 . . . . . . . . 5152 1 93 . 1 1 12 12 LEU HG H 1 1.419 0.02 . 1 . . . . . . . . 5152 1 94 . 1 1 12 12 LEU HD11 H 1 0.777 0.02 . 1 . . . . . . . . 5152 1 95 . 1 1 12 12 LEU HD12 H 1 0.777 0.02 . 1 . . . . . . . . 5152 1 96 . 1 1 12 12 LEU HD13 H 1 0.777 0.02 . 1 . . . . . . . . 5152 1 97 . 1 1 12 12 LEU HD21 H 1 0.862 0.02 . 1 . . . . . . . . 5152 1 98 . 1 1 12 12 LEU HD22 H 1 0.862 0.02 . 1 . . . . . . . . 5152 1 99 . 1 1 12 12 LEU HD23 H 1 0.862 0.02 . 1 . . . . . . . . 5152 1 100 . 1 1 13 13 LYS H H 1 8.108 0.02 . 1 . . . . . . . . 5152 1 101 . 1 1 13 13 LYS HA H 1 5.139 0.02 . 1 . . . . . . . . 5152 1 102 . 1 1 13 13 LYS HB2 H 1 1.768 0.02 . 1 . . . . . . . . 5152 1 103 . 1 1 13 13 LYS HB3 H 1 1.930 0.02 . 1 . . . . . . . . 5152 1 104 . 1 1 13 13 LYS HG2 H 1 1.46 0.02 . 1 . . . . . . . . 5152 1 105 . 1 1 13 13 LYS HG3 H 1 1.49 0.02 . 1 . . . . . . . . 5152 1 106 . 1 1 13 13 LYS HD2 H 1 1.717 0.02 . 1 . . . . . . . . 5152 1 107 . 1 1 13 13 LYS HD3 H 1 1.717 0.02 . 1 . . . . . . . . 5152 1 108 . 1 1 13 13 LYS HE2 H 1 2.938 0.02 . 1 . . . . . . . . 5152 1 109 . 1 1 13 13 LYS HE3 H 1 3.025 0.02 . 1 . . . . . . . . 5152 1 110 . 1 1 14 14 GLY H H 1 8.375 0.02 . 1 . . . . . . . . 5152 1 111 . 1 1 14 14 GLY HA2 H 1 4.212 0.02 . 1 . . . . . . . . 5152 1 112 . 1 1 14 14 GLY HA3 H 1 4.255 0.02 . 1 . . . . . . . . 5152 1 113 . 1 1 15 15 GLU H H 1 8.460 0.02 . 1 . . . . . . . . 5152 1 114 . 1 1 15 15 GLU HA H 1 5.603 0.02 . 1 . . . . . . . . 5152 1 115 . 1 1 15 15 GLU HB2 H 1 1.98 0.02 . 1 . . . . . . . . 5152 1 116 . 1 1 15 15 GLU HB3 H 1 2.087 0.02 . 1 . . . . . . . . 5152 1 117 . 1 1 15 15 GLU HG2 H 1 2.172 0.02 . 1 . . . . . . . . 5152 1 118 . 1 1 15 15 GLU HG3 H 1 2.172 0.02 . 1 . . . . . . . . 5152 1 119 . 1 1 16 16 THR H H 1 8.949 0.02 . 1 . . . . . . . . 5152 1 120 . 1 1 16 16 THR HA H 1 4.75 0.02 . 1 . . . . . . . . 5152 1 121 . 1 1 16 16 THR HB H 1 3.900 0.02 . 1 . . . . . . . . 5152 1 122 . 1 1 16 16 THR HG21 H 1 0.582 0.02 . 1 . . . . . . . . 5152 1 123 . 1 1 16 16 THR HG22 H 1 0.582 0.02 . 1 . . . . . . . . 5152 1 124 . 1 1 16 16 THR HG23 H 1 0.582 0.02 . 1 . . . . . . . . 5152 1 125 . 1 1 17 17 THR H H 1 7.997 0.02 . 1 . . . . . . . . 5152 1 126 . 1 1 17 17 THR HA H 1 5.615 0.02 . 1 . . . . . . . . 5152 1 127 . 1 1 17 17 THR HB H 1 4.173 0.02 . 1 . . . . . . . . 5152 1 128 . 1 1 17 17 THR HG21 H 1 1.132 0.02 . 1 . . . . . . . . 5152 1 129 . 1 1 17 17 THR HG22 H 1 1.132 0.02 . 1 . . . . . . . . 5152 1 130 . 1 1 17 17 THR HG23 H 1 1.132 0.02 . 1 . . . . . . . . 5152 1 131 . 1 1 18 18 THR H H 1 9.084 0.02 . 1 . . . . . . . . 5152 1 132 . 1 1 18 18 THR HA H 1 4.706 0.02 . 1 . . . . . . . . 5152 1 133 . 1 1 18 18 THR HB H 1 3.906 0.02 . 1 . . . . . . . . 5152 1 134 . 1 1 18 18 THR HG21 H 1 1.081 0.02 . 1 . . . . . . . . 5152 1 135 . 1 1 18 18 THR HG22 H 1 1.081 0.02 . 1 . . . . . . . . 5152 1 136 . 1 1 18 18 THR HG23 H 1 1.081 0.02 . 1 . . . . . . . . 5152 1 137 . 1 1 19 19 GLU H H 1 8.119 0.02 . 1 . . . . . . . . 5152 1 138 . 1 1 19 19 GLU HA H 1 5.348 0.02 . 1 . . . . . . . . 5152 1 139 . 1 1 19 19 GLU HB2 H 1 1.955 0.02 . 1 . . . . . . . . 5152 1 140 . 1 1 19 19 GLU HB3 H 1 1.971 0.02 . 1 . . . . . . . . 5152 1 141 . 1 1 19 19 GLU HG2 H 1 2.161 0.02 . 1 . . . . . . . . 5152 1 142 . 1 1 19 19 GLU HG3 H 1 2.289 0.02 . 1 . . . . . . . . 5152 1 143 . 1 1 20 20 ALA H H 1 9.377 0.02 . 1 . . . . . . . . 5152 1 144 . 1 1 20 20 ALA HA H 1 4.954 0.02 . 1 . . . . . . . . 5152 1 145 . 1 1 20 20 ALA HB1 H 1 1.477 0.02 . 1 . . . . . . . . 5152 1 146 . 1 1 20 20 ALA HB2 H 1 1.477 0.02 . 1 . . . . . . . . 5152 1 147 . 1 1 20 20 ALA HB3 H 1 1.477 0.02 . 1 . . . . . . . . 5152 1 148 . 1 1 21 21 VAL H H 1 8.668 0.02 . 1 . . . . . . . . 5152 1 149 . 1 1 21 21 VAL HA H 1 4.168 0.02 . 1 . . . . . . . . 5152 1 150 . 1 1 21 21 VAL HB H 1 2.196 0.02 . 1 . . . . . . . . 5152 1 151 . 1 1 21 21 VAL HG11 H 1 1.029 0.02 . 1 . . . . . . . . 5152 1 152 . 1 1 21 21 VAL HG12 H 1 1.029 0.02 . 1 . . . . . . . . 5152 1 153 . 1 1 21 21 VAL HG13 H 1 1.029 0.02 . 1 . . . . . . . . 5152 1 154 . 1 1 21 21 VAL HG21 H 1 1.029 0.02 . 1 . . . . . . . . 5152 1 155 . 1 1 21 21 VAL HG22 H 1 1.029 0.02 . 1 . . . . . . . . 5152 1 156 . 1 1 21 21 VAL HG23 H 1 1.029 0.02 . 1 . . . . . . . . 5152 1 157 . 1 1 22 22 ASP H H 1 7.389 0.02 . 1 . . . . . . . . 5152 1 158 . 1 1 22 22 ASP HA H 1 4.798 0.02 . 1 . . . . . . . . 5152 1 159 . 1 1 22 22 ASP HB2 H 1 2.991 0.02 . 1 . . . . . . . . 5152 1 160 . 1 1 22 22 ASP HB3 H 1 3.076 0.02 . 1 . . . . . . . . 5152 1 161 . 1 1 23 23 ALA H H 1 8.693 0.02 . 1 . . . . . . . . 5152 1 162 . 1 1 23 23 ALA HA H 1 3.220 0.02 . 1 . . . . . . . . 5152 1 163 . 1 1 23 23 ALA HB1 H 1 1.241 0.02 . 1 . . . . . . . . 5152 1 164 . 1 1 23 23 ALA HB2 H 1 1.241 0.02 . 1 . . . . . . . . 5152 1 165 . 1 1 23 23 ALA HB3 H 1 1.241 0.02 . 1 . . . . . . . . 5152 1 166 . 1 1 24 24 ALA H H 1 8.262 0.02 . 1 . . . . . . . . 5152 1 167 . 1 1 24 24 ALA HA H 1 4.079 0.02 . 1 . . . . . . . . 5152 1 168 . 1 1 24 24 ALA HB1 H 1 1.34 0.02 . 1 . . . . . . . . 5152 1 169 . 1 1 24 24 ALA HB2 H 1 1.34 0.02 . 1 . . . . . . . . 5152 1 170 . 1 1 24 24 ALA HB3 H 1 1.34 0.02 . 1 . . . . . . . . 5152 1 171 . 1 1 25 25 THR H H 1 8.266 0.02 . 1 . . . . . . . . 5152 1 172 . 1 1 25 25 THR HA H 1 3.77 0.02 . 1 . . . . . . . . 5152 1 173 . 1 1 25 25 THR HB H 1 4.07 0.02 . 1 . . . . . . . . 5152 1 174 . 1 1 25 25 THR HG21 H 1 1.295 0.02 . 1 . . . . . . . . 5152 1 175 . 1 1 25 25 THR HG22 H 1 1.295 0.02 . 1 . . . . . . . . 5152 1 176 . 1 1 25 25 THR HG23 H 1 1.295 0.02 . 1 . . . . . . . . 5152 1 177 . 1 1 26 26 ALA H H 1 7.459 0.02 . 1 . . . . . . . . 5152 1 178 . 1 1 26 26 ALA HA H 1 3.592 0.02 . 1 . . . . . . . . 5152 1 179 . 1 1 26 26 ALA HB1 H 1 0.774 0.02 . 1 . . . . . . . . 5152 1 180 . 1 1 26 26 ALA HB2 H 1 0.774 0.02 . 1 . . . . . . . . 5152 1 181 . 1 1 26 26 ALA HB3 H 1 0.774 0.02 . 1 . . . . . . . . 5152 1 182 . 1 1 28 28 LYS H H 1 6.885 0.02 . 1 . . . . . . . . 5152 1 183 . 1 1 28 28 LYS HA H 1 3.679 0.02 . 1 . . . . . . . . 5152 1 184 . 1 1 28 28 LYS HB2 H 1 1.829 0.02 . 1 . . . . . . . . 5152 1 185 . 1 1 28 28 LYS HB3 H 1 1.848 0.02 . 1 . . . . . . . . 5152 1 186 . 1 1 28 28 LYS HG2 H 1 1.318 0.02 . 1 . . . . . . . . 5152 1 187 . 1 1 28 28 LYS HG3 H 1 1.318 0.02 . 1 . . . . . . . . 5152 1 188 . 1 1 28 28 LYS HD2 H 1 1.511 0.02 . 1 . . . . . . . . 5152 1 189 . 1 1 28 28 LYS HD3 H 1 1.662 0.02 . 1 . . . . . . . . 5152 1 190 . 1 1 28 28 LYS HE2 H 1 2.876 0.02 . 1 . . . . . . . . 5152 1 191 . 1 1 28 28 LYS HE3 H 1 2.876 0.02 . 1 . . . . . . . . 5152 1 192 . 1 1 29 29 VAL H H 1 7.373 0.02 . 1 . . . . . . . . 5152 1 193 . 1 1 29 29 VAL HA H 1 3.696 0.02 . 1 . . . . . . . . 5152 1 194 . 1 1 29 29 VAL HB H 1 2.071 0.02 . 1 . . . . . . . . 5152 1 195 . 1 1 29 29 VAL HG11 H 1 0.949 0.02 . 1 . . . . . . . . 5152 1 196 . 1 1 29 29 VAL HG12 H 1 0.949 0.02 . 1 . . . . . . . . 5152 1 197 . 1 1 29 29 VAL HG13 H 1 0.949 0.02 . 1 . . . . . . . . 5152 1 198 . 1 1 29 29 VAL HG21 H 1 1.052 0.02 . 1 . . . . . . . . 5152 1 199 . 1 1 29 29 VAL HG22 H 1 1.052 0.02 . 1 . . . . . . . . 5152 1 200 . 1 1 29 29 VAL HG23 H 1 1.052 0.02 . 1 . . . . . . . . 5152 1 201 . 1 1 30 30 LEU H H 1 8.449 0.02 . 1 . . . . . . . . 5152 1 202 . 1 1 30 30 LEU HA H 1 4.107 0.02 . 1 . . . . . . . . 5152 1 203 . 1 1 30 30 LEU HB2 H 1 1.602 0.02 . 1 . . . . . . . . 5152 1 204 . 1 1 30 30 LEU HB3 H 1 1.602 0.02 . 1 . . . . . . . . 5152 1 205 . 1 1 30 30 LEU HG H 1 1.462 0.02 . 1 . . . . . . . . 5152 1 206 . 1 1 30 30 LEU HD11 H 1 0.643 0.02 . 1 . . . . . . . . 5152 1 207 . 1 1 30 30 LEU HD12 H 1 0.643 0.02 . 1 . . . . . . . . 5152 1 208 . 1 1 30 30 LEU HD13 H 1 0.643 0.02 . 1 . . . . . . . . 5152 1 209 . 1 1 30 30 LEU HD21 H 1 0.782 0.02 . 1 . . . . . . . . 5152 1 210 . 1 1 30 30 LEU HD22 H 1 0.782 0.02 . 1 . . . . . . . . 5152 1 211 . 1 1 30 30 LEU HD23 H 1 0.782 0.02 . 1 . . . . . . . . 5152 1 212 . 1 1 31 31 LYS H H 1 8.656 0.02 . 1 . . . . . . . . 5152 1 213 . 1 1 31 31 LYS HA H 1 3.983 0.02 . 1 . . . . . . . . 5152 1 214 . 1 1 31 31 LYS HB2 H 1 1.494 0.02 . 1 . . . . . . . . 5152 1 215 . 1 1 31 31 LYS HB3 H 1 1.558 0.02 . 1 . . . . . . . . 5152 1 216 . 1 1 31 31 LYS HE2 H 1 2.856 0.02 . 1 . . . . . . . . 5152 1 217 . 1 1 31 31 LYS HE3 H 1 2.975 0.02 . 1 . . . . . . . . 5152 1 218 . 1 1 32 32 GLN H H 1 7.425 0.02 . 1 . . . . . . . . 5152 1 219 . 1 1 32 32 GLN HA H 1 3.966 0.02 . 1 . . . . . . . . 5152 1 220 . 1 1 32 32 GLN HB2 H 1 2.184 0.02 . 1 . . . . . . . . 5152 1 221 . 1 1 32 32 GLN HB3 H 1 2.184 0.02 . 1 . . . . . . . . 5152 1 222 . 1 1 32 32 GLN HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5152 1 223 . 1 1 32 32 GLN HG3 H 1 2.432 0.02 . 1 . . . . . . . . 5152 1 224 . 1 1 32 32 GLN HE21 H 1 6.849 0.02 . 1 . . . . . . . . 5152 1 225 . 1 1 32 32 GLN HE22 H 1 7.839 0.02 . 1 . . . . . . . . 5152 1 226 . 1 1 33 33 TYR H H 1 7.714 0.02 . 1 . . . . . . . . 5152 1 227 . 1 1 33 33 TYR HA H 1 4.276 0.02 . 1 . . . . . . . . 5152 1 228 . 1 1 33 33 TYR HB2 H 1 3.173 0.02 . 1 . . . . . . . . 5152 1 229 . 1 1 33 33 TYR HB3 H 1 3.280 0.02 . 1 . . . . . . . . 5152 1 230 . 1 1 33 33 TYR HD1 H 1 6.961 0.02 . 1 . . . . . . . . 5152 1 231 . 1 1 33 33 TYR HD2 H 1 6.961 0.02 . 1 . . . . . . . . 5152 1 232 . 1 1 33 33 TYR HE1 H 1 6.673 0.02 . 1 . . . . . . . . 5152 1 233 . 1 1 33 33 TYR HE2 H 1 6.673 0.02 . 1 . . . . . . . . 5152 1 234 . 1 1 34 34 ILE H H 1 8.144 0.02 . 1 . . . . . . . . 5152 1 235 . 1 1 34 34 ILE HA H 1 3.783 0.02 . 1 . . . . . . . . 5152 1 236 . 1 1 34 34 ILE HB H 1 2.382 0.02 . 1 . . . . . . . . 5152 1 237 . 1 1 34 34 ILE HG12 H 1 1.594 0.02 . 1 . . . . . . . . 5152 1 238 . 1 1 34 34 ILE HG13 H 1 1.738 0.02 . 1 . . . . . . . . 5152 1 239 . 1 1 34 34 ILE HD11 H 1 1.101 0.02 . 1 . . . . . . . . 5152 1 240 . 1 1 34 34 ILE HD12 H 1 1.101 0.02 . 1 . . . . . . . . 5152 1 241 . 1 1 34 34 ILE HD13 H 1 1.101 0.02 . 1 . . . . . . . . 5152 1 242 . 1 1 35 35 ASN H H 1 8.43 0.02 . 1 . . . . . . . . 5152 1 243 . 1 1 35 35 ASN HA H 1 4.563 0.02 . 1 . . . . . . . . 5152 1 244 . 1 1 35 35 ASN HB2 H 1 2.865 0.02 . 1 . . . . . . . . 5152 1 245 . 1 1 35 35 ASN HB3 H 1 2.865 0.02 . 1 . . . . . . . . 5152 1 246 . 1 1 35 35 ASN HD21 H 1 6.848 0.02 . 1 . . . . . . . . 5152 1 247 . 1 1 35 35 ASN HD22 H 1 7.569 0.02 . 1 . . . . . . . . 5152 1 248 . 1 1 36 36 ASP H H 1 8.73 0.02 . 1 . . . . . . . . 5152 1 249 . 1 1 36 36 ASP HA H 1 4.393 0.02 . 1 . . . . . . . . 5152 1 250 . 1 1 36 36 ASP HB2 H 1 2.597 0.02 . 1 . . . . . . . . 5152 1 251 . 1 1 36 36 ASP HB3 H 1 2.757 0.02 . 1 . . . . . . . . 5152 1 252 . 1 1 37 37 ASN H H 1 7.373 0.02 . 1 . . . . . . . . 5152 1 253 . 1 1 37 37 ASN HA H 1 4.607 0.02 . 1 . . . . . . . . 5152 1 254 . 1 1 37 37 ASN HB2 H 1 2.229 0.02 . 1 . . . . . . . . 5152 1 255 . 1 1 37 37 ASN HB3 H 1 2.662 0.02 . 1 . . . . . . . . 5152 1 256 . 1 1 37 37 ASN HD21 H 1 6.311 0.02 . 1 . . . . . . . . 5152 1 257 . 1 1 37 37 ASN HD22 H 1 6.701 0.02 . 1 . . . . . . . . 5152 1 258 . 1 1 38 38 GLY H H 1 7.837 0.02 . 1 . . . . . . . . 5152 1 259 . 1 1 38 38 GLY HA2 H 1 3.900 0.02 . 1 . . . . . . . . 5152 1 260 . 1 1 38 38 GLY HA3 H 1 3.900 0.02 . 1 . . . . . . . . 5152 1 261 . 1 1 39 39 ILE H H 1 7.41 0.02 . 1 . . . . . . . . 5152 1 262 . 1 1 39 39 ILE HA H 1 4.229 0.02 . 1 . . . . . . . . 5152 1 263 . 1 1 39 39 ILE HB H 1 1.644 0.02 . 1 . . . . . . . . 5152 1 264 . 1 1 39 39 ILE HG12 H 1 1.031 0.02 . 1 . . . . . . . . 5152 1 265 . 1 1 39 39 ILE HG13 H 1 1.294 0.02 . 1 . . . . . . . . 5152 1 266 . 1 1 39 39 ILE HG21 H 1 0.738 0.02 . 1 . . . . . . . . 5152 1 267 . 1 1 39 39 ILE HG22 H 1 0.738 0.02 . 1 . . . . . . . . 5152 1 268 . 1 1 39 39 ILE HG23 H 1 0.738 0.02 . 1 . . . . . . . . 5152 1 269 . 1 1 39 39 ILE HD11 H 1 0.663 0.02 . 1 . . . . . . . . 5152 1 270 . 1 1 39 39 ILE HD12 H 1 0.663 0.02 . 1 . . . . . . . . 5152 1 271 . 1 1 39 39 ILE HD13 H 1 0.663 0.02 . 1 . . . . . . . . 5152 1 272 . 1 1 40 40 ASP H H 1 8.608 0.02 . 1 . . . . . . . . 5152 1 273 . 1 1 40 40 ASP HA H 1 4.893 0.02 . 1 . . . . . . . . 5152 1 274 . 1 1 40 40 ASP HB2 H 1 2.549 0.02 . 1 . . . . . . . . 5152 1 275 . 1 1 40 40 ASP HB3 H 1 2.738 0.02 . 1 . . . . . . . . 5152 1 276 . 1 1 41 41 GLY H H 1 8.083 0.02 . 1 . . . . . . . . 5152 1 277 . 1 1 41 41 GLY HA2 H 1 3.604 0.02 . 1 . . . . . . . . 5152 1 278 . 1 1 41 41 GLY HA3 H 1 4.321 0.02 . 1 . . . . . . . . 5152 1 279 . 1 1 42 42 GLU H H 1 8.229 0.02 . 1 . . . . . . . . 5152 1 280 . 1 1 42 42 GLU HA H 1 4.735 0.02 . 1 . . . . . . . . 5152 1 281 . 1 1 42 42 GLU HB2 H 1 2.007 0.02 . 1 . . . . . . . . 5152 1 282 . 1 1 42 42 GLU HB3 H 1 2.096 0.02 . 1 . . . . . . . . 5152 1 283 . 1 1 42 42 GLU HG2 H 1 2.287 0.02 . 1 . . . . . . . . 5152 1 284 . 1 1 42 42 GLU HG3 H 1 2.379 0.02 . 1 . . . . . . . . 5152 1 285 . 1 1 43 43 TRP H H 1 9.388 0.02 . 1 . . . . . . . . 5152 1 286 . 1 1 43 43 TRP HA H 1 5.496 0.02 . 1 . . . . . . . . 5152 1 287 . 1 1 43 43 TRP HB2 H 1 3.212 0.02 . 1 . . . . . . . . 5152 1 288 . 1 1 43 43 TRP HB3 H 1 3.305 0.02 . 1 . . . . . . . . 5152 1 289 . 1 1 43 43 TRP HD1 H 1 7.484 0.02 . 1 . . . . . . . . 5152 1 290 . 1 1 43 43 TRP HE1 H 1 10.305 0.02 . 1 . . . . . . . . 5152 1 291 . 1 1 43 43 TRP HE3 H 1 7.332 0.02 . 1 . . . . . . . . 5152 1 292 . 1 1 43 43 TRP HZ2 H 1 7.081 0.02 . 1 . . . . . . . . 5152 1 293 . 1 1 43 43 TRP HZ3 H 1 6.187 0.02 . 1 . . . . . . . . 5152 1 294 . 1 1 43 43 TRP HH2 H 1 6.494 0.02 . 1 . . . . . . . . 5152 1 295 . 1 1 44 44 THR H H 1 9.299 0.02 . 1 . . . . . . . . 5152 1 296 . 1 1 44 44 THR HA H 1 4.843 0.02 . 1 . . . . . . . . 5152 1 297 . 1 1 44 44 THR HB H 1 4.229 0.02 . 1 . . . . . . . . 5152 1 298 . 1 1 44 44 THR HG21 H 1 1.234 0.02 . 1 . . . . . . . . 5152 1 299 . 1 1 44 44 THR HG22 H 1 1.234 0.02 . 1 . . . . . . . . 5152 1 300 . 1 1 44 44 THR HG23 H 1 1.234 0.02 . 1 . . . . . . . . 5152 1 301 . 1 1 45 45 TYR H H 1 8.693 0.02 . 1 . . . . . . . . 5152 1 302 . 1 1 45 45 TYR HA H 1 4.811 0.02 . 1 . . . . . . . . 5152 1 303 . 1 1 45 45 TYR HB2 H 1 3.212 0.02 . 1 . . . . . . . . 5152 1 304 . 1 1 45 45 TYR HB3 H 1 3.212 0.02 . 1 . . . . . . . . 5152 1 305 . 1 1 45 45 TYR HD1 H 1 6.894 0.02 . 1 . . . . . . . . 5152 1 306 . 1 1 45 45 TYR HD2 H 1 6.894 0.02 . 1 . . . . . . . . 5152 1 307 . 1 1 45 45 TYR HE1 H 1 6.756 0.02 . 1 . . . . . . . . 5152 1 308 . 1 1 45 45 TYR HE2 H 1 6.756 0.02 . 1 . . . . . . . . 5152 1 309 . 1 1 46 46 ASP H H 1 7.546 0.02 . 1 . . . . . . . . 5152 1 310 . 1 1 46 46 ASP HA H 1 4.561 0.02 . 1 . . . . . . . . 5152 1 311 . 1 1 46 46 ASP HB2 H 1 2.193 0.02 . 1 . . . . . . . . 5152 1 312 . 1 1 46 46 ASP HB3 H 1 2.554 0.02 . 1 . . . . . . . . 5152 1 313 . 1 1 47 47 ASP H H 1 8.449 0.02 . 1 . . . . . . . . 5152 1 314 . 1 1 47 47 ASP HA H 1 3.966 0.02 . 1 . . . . . . . . 5152 1 315 . 1 1 47 47 ASP HB2 H 1 2.484 0.02 . 1 . . . . . . . . 5152 1 316 . 1 1 47 47 ASP HB3 H 1 2.739 0.02 . 1 . . . . . . . . 5152 1 317 . 1 1 48 48 ALA H H 1 8.228 0.02 . 1 . . . . . . . . 5152 1 318 . 1 1 48 48 ALA HA H 1 4.045 0.02 . 1 . . . . . . . . 5152 1 319 . 1 1 48 48 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 5152 1 320 . 1 1 48 48 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 5152 1 321 . 1 1 48 48 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 5152 1 322 . 1 1 49 49 THR H H 1 6.945 0.02 . 1 . . . . . . . . 5152 1 323 . 1 1 49 49 THR HA H 1 4.343 0.02 . 1 . . . . . . . . 5152 1 324 . 1 1 49 49 THR HB H 1 4.343 0.02 . 1 . . . . . . . . 5152 1 325 . 1 1 49 49 THR HG21 H 1 1.033 0.02 . 1 . . . . . . . . 5152 1 326 . 1 1 49 49 THR HG22 H 1 1.033 0.02 . 1 . . . . . . . . 5152 1 327 . 1 1 49 49 THR HG23 H 1 1.033 0.02 . 1 . . . . . . . . 5152 1 328 . 1 1 50 50 LYS H H 1 7.71 0.02 . 1 . . . . . . . . 5152 1 329 . 1 1 50 50 LYS HA H 1 3.976 0.02 . 1 . . . . . . . . 5152 1 330 . 1 1 50 50 LYS HB2 H 1 1.730 0.02 . 1 . . . . . . . . 5152 1 331 . 1 1 50 50 LYS HB3 H 1 1.898 0.02 . 1 . . . . . . . . 5152 1 332 . 1 1 50 50 LYS HE2 H 1 2.85 0.02 . 1 . . . . . . . . 5152 1 333 . 1 1 50 50 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 5152 1 334 . 1 1 51 51 THR H H 1 7.154 0.02 . 1 . . . . . . . . 5152 1 335 . 1 1 51 51 THR HA H 1 5.444 0.02 . 1 . . . . . . . . 5152 1 336 . 1 1 51 51 THR HB H 1 3.684 0.02 . 1 . . . . . . . . 5152 1 337 . 1 1 51 51 THR HG21 H 1 1.009 0.02 . 1 . . . . . . . . 5152 1 338 . 1 1 51 51 THR HG22 H 1 1.009 0.02 . 1 . . . . . . . . 5152 1 339 . 1 1 51 51 THR HG23 H 1 1.009 0.02 . 1 . . . . . . . . 5152 1 340 . 1 1 52 52 TRP H H 1 9.987 0.02 . 1 . . . . . . . . 5152 1 341 . 1 1 52 52 TRP HA H 1 5.679 0.02 . 1 . . . . . . . . 5152 1 342 . 1 1 52 52 TRP HB2 H 1 3.195 0.02 . 1 . . . . . . . . 5152 1 343 . 1 1 52 52 TRP HB3 H 1 3.306 0.02 . 1 . . . . . . . . 5152 1 344 . 1 1 52 52 TRP HD1 H 1 7.801 0.02 . 1 . . . . . . . . 5152 1 345 . 1 1 53 53 THR H H 1 9.317 0.02 . 1 . . . . . . . . 5152 1 346 . 1 1 53 53 THR HA H 1 5.272 0.02 . 1 . . . . . . . . 5152 1 347 . 1 1 53 53 THR HB H 1 3.837 0.02 . 1 . . . . . . . . 5152 1 348 . 1 1 53 53 THR HG21 H 1 1.010 0.02 . 1 . . . . . . . . 5152 1 349 . 1 1 53 53 THR HG22 H 1 1.010 0.02 . 1 . . . . . . . . 5152 1 350 . 1 1 53 53 THR HG23 H 1 1.010 0.02 . 1 . . . . . . . . 5152 1 351 . 1 1 54 54 VAL H H 1 8.652 0.02 . 1 . . . . . . . . 5152 1 352 . 1 1 54 54 VAL HA H 1 4.725 0.02 . 1 . . . . . . . . 5152 1 353 . 1 1 54 54 VAL HB H 1 0.766 0.02 . 1 . . . . . . . . 5152 1 354 . 1 1 54 54 VAL HG11 H 1 -0.224 0.02 . 1 . . . . . . . . 5152 1 355 . 1 1 54 54 VAL HG12 H 1 -0.224 0.02 . 1 . . . . . . . . 5152 1 356 . 1 1 54 54 VAL HG13 H 1 -0.224 0.02 . 1 . . . . . . . . 5152 1 357 . 1 1 54 54 VAL HG21 H 1 0.484 0.02 . 1 . . . . . . . . 5152 1 358 . 1 1 54 54 VAL HG22 H 1 0.484 0.02 . 1 . . . . . . . . 5152 1 359 . 1 1 54 54 VAL HG23 H 1 0.484 0.02 . 1 . . . . . . . . 5152 1 360 . 1 1 55 55 THR H H 1 8.511 0.02 . 1 . . . . . . . . 5152 1 361 . 1 1 55 55 THR HA H 1 4.794 0.02 . 1 . . . . . . . . 5152 1 362 . 1 1 55 55 THR HB H 1 3.956 0.02 . 1 . . . . . . . . 5152 1 363 . 1 1 55 55 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 5152 1 364 . 1 1 55 55 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 5152 1 365 . 1 1 55 55 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 5152 1 366 . 1 1 56 56 GLU H H 1 7.862 0.02 . 1 . . . . . . . . 5152 1 367 . 1 1 56 56 GLU HA H 1 4.275 0.02 . 1 . . . . . . . . 5152 1 368 . 1 1 56 56 GLU HB2 H 1 1.89 0.02 . 1 . . . . . . . . 5152 1 369 . 1 1 56 56 GLU HB3 H 1 2.163 0.02 . 1 . . . . . . . . 5152 1 370 . 1 1 56 56 GLU HG2 H 1 2.347 0.02 . 1 . . . . . . . . 5152 1 371 . 1 1 56 56 GLU HG3 H 1 2.411 0.02 . 1 . . . . . . . . 5152 1 stop_ save_