data_5753 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5753 _Entry.Title ; Towards an Understanding of the Poliovirus Replication Complex: The Solution Structure of the Soluble Domain of the Poliovirus 3A Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-21 _Entry.Accession_date 2003-03-24 _Entry.Last_release_date 2003-08-08 _Entry.Original_release_date 2003-08-08 _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 D. Strauss . M. . 5753 2 L. Glustrom . W. . 5753 3 D. Wuttke . S. . 5753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 390 5753 '13C chemical shifts' 253 5753 '15N chemical shifts' 67 5753 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 . . 2003-08-08 2003-03-21 original author . 5753 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5753 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22708502 _Citation.DOI . _Citation.PubMed_ID 12823963 _Citation.Full_citation . _Citation.Title ; Towards an Understanding of the Poliovirus Replication Complex: The Solution Structure of the Soluble Domain of the Poliovirus 3A Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 330 _Citation.Journal_issue 2 _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 225 _Citation.Page_last 234 _Citation.Year 2003 _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 D. Strauss . M. . 5753 1 2 L. Glustrom . W. . 5753 1 3 D. Wuttke . S. . 5753 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Poliovirus 3A protein' 5753 1 picornavirus 5753 1 'symmetric dimer structure' 5753 1 'unfolded domain' 5753 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_3A-N _Assembly.Sf_category assembly _Assembly.Sf_framecode system_3A-N _Assembly.Entry_ID 5753 _Assembly.ID 1 _Assembly.Name 'Genome polyprotein [Core protein P3A]' _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 reported' _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 dimer 5753 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 '3A monomer, chain A' 1 $3A-N . . . native . . 1 . . 5753 1 2 '3A monomer, chain B' 1 $3A-N . . . native . . 1 . . 5753 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 1NG7 . . . . . . 5753 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Genome polyprotein [Core protein P3A]' system 5753 1 3A-N abbreviation 5753 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3A-N _Entity.Sf_category entity _Entity.Sf_framecode 3A-N _Entity.Entry_ID 5753 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Poliovirus 3A' _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 ; MGPLQYKDLKIDIKTSPPPE CINDLLQAVDSQEVRDYCEK KGWIVNITSQVQTERNINRA ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 1NG7 . "The Solution Structure Of The Soluble Domain Of Poliovirus 3a Protein" . . . . . 100.00 60 100.00 100.00 2.23e-35 . . . . 5753 1 2 no EMBL CAA24445 . "unnamed protein product [Human poliovirus 1]" . . . . . 98.33 2221 100.00 100.00 2.69e-31 . . . . 5753 1 3 no EMBL CAA24446 . "unnamed protein product [Human poliovirus 1]" . . . . . 98.33 2207 100.00 100.00 3.55e-32 . . . . 5753 1 4 no EMBL CAA24456 . "unnamed protein product [Human poliovirus 1]" . . . . . 98.33 752 100.00 100.00 5.33e-33 . . . . 5753 1 5 no EMBL CAA24461 . "polyprotein [Human poliovirus 1 Mahoney]" . . . . . 98.33 2209 100.00 100.00 3.01e-32 . . . . 5753 1 6 no EMBL CAA24465 . "polyprotein [Human poliovirus 1 strain Sabin]" . . . . . 98.33 2209 100.00 100.00 3.01e-32 . . . . 5753 1 7 no GB AAA46911 . "P3-1b polyprotein precursor, partial [Human poliovirus 1]" . . . . . 98.33 757 100.00 100.00 5.32e-33 . . . . 5753 1 8 no GB AAA46914 . "viral protein precursor [Human poliovirus 3]" . . . . . 98.33 2206 98.31 98.31 1.32e-30 . . . . 5753 1 9 no GB AAL75970 . "polyprotein [Human poliovirus 1]" . . . . . 98.33 2209 98.31 100.00 4.65e-32 . . . . 5753 1 10 no GB AAM09803 . "polyprotein [Human poliovirus 1]" . . . . . 98.33 2209 100.00 100.00 2.90e-32 . . . . 5753 1 11 no GB AAM09805 . "polyprotein [Human poliovirus 1]" . . . . . 98.33 2209 100.00 100.00 2.73e-32 . . . . 5753 1 12 no PRF 0707268A . polyprotein . . . . . 98.33 2221 100.00 100.00 2.69e-31 . . . . 5753 1 13 no PRF 0908283A . "protein P3-9" . . . . . 98.33 109 100.00 100.00 5.29e-35 . . . . 5753 1 14 no REF NP_041277 . "genome polyprotein [Enterovirus C]" . . . . . 98.33 2209 100.00 100.00 3.01e-32 . . . . 5753 1 15 no REF NP_740474 . "protein 3A [Human enterovirus C]" . . . . . 98.33 87 100.00 100.00 2.91e-35 . . . . 5753 1 16 no REF YP_007353733 . "protein 3AB [Human enterovirus C]" . . . . . 98.33 109 100.00 100.00 5.29e-35 . . . . 5753 1 17 no SP P03300 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=P1; Contains: RecName: Full=Capsid protein VP0; AltName: Full=VP4-VP2" . . . . . 98.33 2209 100.00 100.00 3.01e-32 . . . . 5753 1 18 no SP P03301 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=P3; Contains: RecName: Full=Protein 3AB; Contains: RecName: Full=P1; " . . . . . 98.33 2209 100.00 100.00 3.01e-32 . . . . 5753 1 19 no SP P03302 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=P3; Contains: RecName: Full=Protein 3AB; Contains: RecName: Full=P1; " . . . . . 98.33 2206 98.31 98.31 1.32e-30 . . . . 5753 1 20 no SP P06209 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=P3; Contains: RecName: Full=Protein 3AB; Contains: RecName: Full=P1; " . . . . . 98.33 2206 98.31 100.00 7.03e-32 . . . . 5753 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Poliovirus 3A' common 5753 1 3A-N abbreviation 5753 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 . MET . 5753 1 2 . GLY . 5753 1 3 . PRO . 5753 1 4 . LEU . 5753 1 5 . GLN . 5753 1 6 . TYR . 5753 1 7 . LYS . 5753 1 8 . ASP . 5753 1 9 . LEU . 5753 1 10 . LYS . 5753 1 11 . ILE . 5753 1 12 . ASP . 5753 1 13 . ILE . 5753 1 14 . LYS . 5753 1 15 . THR . 5753 1 16 . SER . 5753 1 17 . PRO . 5753 1 18 . PRO . 5753 1 19 . PRO . 5753 1 20 . GLU . 5753 1 21 . CYS . 5753 1 22 . ILE . 5753 1 23 . ASN . 5753 1 24 . ASP . 5753 1 25 . LEU . 5753 1 26 . LEU . 5753 1 27 . GLN . 5753 1 28 . ALA . 5753 1 29 . VAL . 5753 1 30 . ASP . 5753 1 31 . SER . 5753 1 32 . GLN . 5753 1 33 . GLU . 5753 1 34 . VAL . 5753 1 35 . ARG . 5753 1 36 . ASP . 5753 1 37 . TYR . 5753 1 38 . CYS . 5753 1 39 . GLU . 5753 1 40 . LYS . 5753 1 41 . LYS . 5753 1 42 . GLY . 5753 1 43 . TRP . 5753 1 44 . ILE . 5753 1 45 . VAL . 5753 1 46 . ASN . 5753 1 47 . ILE . 5753 1 48 . THR . 5753 1 49 . SER . 5753 1 50 . GLN . 5753 1 51 . VAL . 5753 1 52 . GLN . 5753 1 53 . THR . 5753 1 54 . GLU . 5753 1 55 . ARG . 5753 1 56 . ASN . 5753 1 57 . ILE . 5753 1 58 . ASN . 5753 1 59 . ARG . 5753 1 60 . ALA . 5753 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5753 1 . GLY 2 2 5753 1 . PRO 3 3 5753 1 . LEU 4 4 5753 1 . GLN 5 5 5753 1 . TYR 6 6 5753 1 . LYS 7 7 5753 1 . ASP 8 8 5753 1 . LEU 9 9 5753 1 . LYS 10 10 5753 1 . ILE 11 11 5753 1 . ASP 12 12 5753 1 . ILE 13 13 5753 1 . LYS 14 14 5753 1 . THR 15 15 5753 1 . SER 16 16 5753 1 . PRO 17 17 5753 1 . PRO 18 18 5753 1 . PRO 19 19 5753 1 . GLU 20 20 5753 1 . CYS 21 21 5753 1 . ILE 22 22 5753 1 . ASN 23 23 5753 1 . ASP 24 24 5753 1 . LEU 25 25 5753 1 . LEU 26 26 5753 1 . GLN 27 27 5753 1 . ALA 28 28 5753 1 . VAL 29 29 5753 1 . ASP 30 30 5753 1 . SER 31 31 5753 1 . GLN 32 32 5753 1 . GLU 33 33 5753 1 . VAL 34 34 5753 1 . ARG 35 35 5753 1 . ASP 36 36 5753 1 . TYR 37 37 5753 1 . CYS 38 38 5753 1 . GLU 39 39 5753 1 . LYS 40 40 5753 1 . LYS 41 41 5753 1 . GLY 42 42 5753 1 . TRP 43 43 5753 1 . ILE 44 44 5753 1 . VAL 45 45 5753 1 . ASN 46 46 5753 1 . ILE 47 47 5753 1 . THR 48 48 5753 1 . SER 49 49 5753 1 . GLN 50 50 5753 1 . VAL 51 51 5753 1 . GLN 52 52 5753 1 . THR 53 53 5753 1 . GLU 54 54 5753 1 . ARG 55 55 5753 1 . ASN 56 56 5753 1 . ILE 57 57 5753 1 . ASN 58 58 5753 1 . ARG 59 59 5753 1 . ALA 60 60 5753 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 5753 _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 $3A-N . 138953 . . 'Enterovirus poliovirus' Poliovirus . . Viruses . Enterovirus poliovirus 'type 1' . . . . . . . . . . . . . . . . . . . . 5753 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 5753 _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 $3A-N . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5753 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5753 _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 'Poliovirus 3A' '[U-95% 13C; U-99% 15N]' . . 1 $3A-N . . 1.5 . . mM . . . . 5753 1 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 5753 1 3 NaCl . . . . . . . 50 . . mM . . . . 5753 1 4 D2O . . . . . . . 100 . . % . . . . 5753 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5753 _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 'Poliovirus 3A' '[U-95% 13C;U-99% 15N]' . . 1 $3A-N . . 2.0 . . mM . . . . 5753 2 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 5753 2 3 NaCl . . . . . . . 50 . . mM . . . . 5753 2 4 H2O . . . . . . . 95 . . % . . . . 5753 2 5 D2O . . . . . . . 5 . . % . . . . 5753 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 5753 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.2 n/a 5753 1 temperature 298 0.2 K 5753 1 pressure 1 . atm 5753 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5753 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1a _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5753 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5753 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1.0 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5753 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5753 _Software.ID 3 _Software.Name ANSIG _Software.Version 3.3 _Software.Details Kraulis loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5753 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5753 _Software.ID 4 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5753 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 5753 _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 5753 _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 . . . 5753 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 5753 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5753 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5753 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5753 1 4 '3D 13C-separated select/filter NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5753 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 5753 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5753 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5753 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5753 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 13C-separated select/filter 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_ #################### # 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 5753 _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 0.0 internal direct 1.0 . . . . . . . . . 5753 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5753 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5753 1 H 2 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.153506088 . . . . . . . . . 5753 1 P 31 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.404808636 . . . . . . . . . 5753 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 5753 _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 . 5753 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET N N 15 126.64 0.00 . 1 . . . . . . . . 5753 1 2 . 1 1 1 1 MET CA C 13 55.58 0.07 . 1 . . . . . . . . 5753 1 3 . 1 1 1 1 MET HA H 1 3.911 0.009 . 1 . . . . . . . . 5753 1 4 . 1 1 1 1 MET C C 13 175.45 0.00 . 1 . . . . . . . . 5753 1 5 . 1 1 1 1 MET CB C 13 34.11 0.01 . 1 . . . . . . . . 5753 1 6 . 1 1 1 1 MET HB2 H 1 2.048 0.009 . 1 . . . . . . . . 5753 1 7 . 1 1 1 1 MET CG C 13 31.27 0.00 . 1 . . . . . . . . 5753 1 8 . 1 1 1 1 MET HG2 H 1 2.594 0.009 . 1 . . . . . . . . 5753 1 9 . 1 1 1 1 MET CE C 13 16.84 0.00 . 1 . . . . . . . . 5753 1 10 . 1 1 1 1 MET HE1 H 1 2.061 0.003 . 1 . . . . . . . . 5753 1 11 . 1 1 1 1 MET HE2 H 1 2.061 0.003 . 1 . . . . . . . . 5753 1 12 . 1 1 1 1 MET HE3 H 1 2.061 0.003 . 1 . . . . . . . . 5753 1 13 . 1 1 2 2 GLY N N 15 111.94 0.01 . 1 . . . . . . . . 5753 1 14 . 1 1 2 2 GLY CA C 13 44.50 0.11 . 1 . . . . . . . . 5753 1 15 . 1 1 2 2 GLY HA2 H 1 4.086 0.011 . 1 . . . . . . . . 5753 1 16 . 1 1 2 2 GLY HA3 H 1 4.155 0.005 . 1 . . . . . . . . 5753 1 17 . 1 1 3 3 PRO N N 15 111.56 0.00 . 1 . . . . . . . . 5753 1 18 . 1 1 3 3 PRO CA C 13 63.30 0.12 . 1 . . . . . . . . 5753 1 19 . 1 1 3 3 PRO HA H 1 4.380 0.008 . 1 . . . . . . . . 5753 1 20 . 1 1 3 3 PRO C C 13 177.19 0.00 . 1 . . . . . . . . 5753 1 21 . 1 1 3 3 PRO CB C 13 32.23 0.20 . 1 . . . . . . . . 5753 1 22 . 1 1 3 3 PRO HB2 H 1 1.876 0.016 . 1 . . . . . . . . 5753 1 23 . 1 1 3 3 PRO HB3 H 1 2.251 0.007 . 1 . . . . . . . . 5753 1 24 . 1 1 3 3 PRO CG C 13 27.26 0.21 . 1 . . . . . . . . 5753 1 25 . 1 1 3 3 PRO HG2 H 1 1.981 0.010 . 1 . . . . . . . . 5753 1 26 . 1 1 3 3 PRO CD C 13 49.83 0.06 . 1 . . . . . . . . 5753 1 27 . 1 1 3 3 PRO HD2 H 1 3.606 0.005 . 1 . . . . . . . . 5753 1 28 . 1 1 4 4 LEU H H 1 8.309 0.003 . 1 . . . . . . . . 5753 1 29 . 1 1 4 4 LEU N N 15 121.79 0.03 . 1 . . . . . . . . 5753 1 30 . 1 1 4 4 LEU CA C 13 55.34 0.04 . 1 . . . . . . . . 5753 1 31 . 1 1 4 4 LEU HA H 1 4.262 0.027 . 1 . . . . . . . . 5753 1 32 . 1 1 4 4 LEU C C 13 177.21 0.04 . 1 . . . . . . . . 5753 1 33 . 1 1 4 4 LEU CB C 13 42.12 0.15 . 1 . . . . . . . . 5753 1 34 . 1 1 4 4 LEU HB2 H 1 1.444 0.010 . 1 . . . . . . . . 5753 1 35 . 1 1 4 4 LEU HB3 H 1 1.602 0.013 . 1 . . . . . . . . 5753 1 36 . 1 1 4 4 LEU CG C 13 27.15 0.00 . 1 . . . . . . . . 5753 1 37 . 1 1 4 4 LEU CD1 C 13 24.31 0.00 . 1 . . . . . . . . 5753 1 38 . 1 1 4 4 LEU HD11 H 1 0.865 0.019 . 1 . . . . . . . . 5753 1 39 . 1 1 4 4 LEU HD12 H 1 0.865 0.019 . 1 . . . . . . . . 5753 1 40 . 1 1 4 4 LEU HD13 H 1 0.865 0.019 . 1 . . . . . . . . 5753 1 41 . 1 1 4 4 LEU HG H 1 1.588 0.020 . 1 . . . . . . . . 5753 1 42 . 1 1 5 5 GLN H H 1 8.199 0.003 . 1 . . . . . . . . 5753 1 43 . 1 1 5 5 GLN N N 15 120.63 0.09 . 1 . . . . . . . . 5753 1 44 . 1 1 5 5 GLN CA C 13 55.68 0.16 . 1 . . . . . . . . 5753 1 45 . 1 1 5 5 GLN HA H 1 4.269 0.007 . 1 . . . . . . . . 5753 1 46 . 1 1 5 5 GLN C C 13 175.58 0.02 . 1 . . . . . . . . 5753 1 47 . 1 1 5 5 GLN CB C 13 29.63 0.08 . 1 . . . . . . . . 5753 1 48 . 1 1 5 5 GLN HB2 H 1 1.894 0.007 . 1 . . . . . . . . 5753 1 49 . 1 1 5 5 GLN HB3 H 1 1.962 0.005 . 1 . . . . . . . . 5753 1 50 . 1 1 5 5 GLN CG C 13 33.85 0.00 . 1 . . . . . . . . 5753 1 51 . 1 1 5 5 GLN HG2 H 1 2.217 0.005 . 1 . . . . . . . . 5753 1 52 . 1 1 6 6 TYR H H 1 8.126 0.011 . 1 . . . . . . . . 5753 1 53 . 1 1 6 6 TYR N N 15 121.16 0.02 . 1 . . . . . . . . 5753 1 54 . 1 1 6 6 TYR CA C 13 58.08 0.07 . 1 . . . . . . . . 5753 1 55 . 1 1 6 6 TYR HA H 1 4.489 0.007 . 1 . . . . . . . . 5753 1 56 . 1 1 6 6 TYR C C 13 175.72 0.00 . 1 . . . . . . . . 5753 1 57 . 1 1 6 6 TYR CB C 13 38.78 0.10 . 1 . . . . . . . . 5753 1 58 . 1 1 6 6 TYR HB2 H 1 2.939 0.000 . 1 . . . . . . . . 5753 1 59 . 1 1 6 6 TYR HB3 H 1 3.016 0.007 . 1 . . . . . . . . 5753 1 60 . 1 1 6 6 TYR HD1 H 1 7.061 0.032 . 1 . . . . . . . . 5753 1 61 . 1 1 6 6 TYR HE1 H 1 6.794 0.022 . 1 . . . . . . . . 5753 1 62 . 1 1 7 7 LYS H H 1 8.071 0.008 . 1 . . . . . . . . 5753 1 63 . 1 1 7 7 LYS N N 15 122.27 0.10 . 1 . . . . . . . . 5753 1 64 . 1 1 7 7 LYS CA C 13 56.54 0.12 . 1 . . . . . . . . 5753 1 65 . 1 1 7 7 LYS HA H 1 4.186 0.011 . 1 . . . . . . . . 5753 1 66 . 1 1 7 7 LYS C C 13 175.67 0.02 . 1 . . . . . . . . 5753 1 67 . 1 1 7 7 LYS CB C 13 33.11 0.06 . 1 . . . . . . . . 5753 1 68 . 1 1 7 7 LYS HB2 H 1 1.708 0.005 . 1 . . . . . . . . 5753 1 69 . 1 1 7 7 LYS HB3 H 1 1.713 0.013 . 1 . . . . . . . . 5753 1 70 . 1 1 7 7 LYS CG C 13 24.58 0.04 . 1 . . . . . . . . 5753 1 71 . 1 1 7 7 LYS HG2 H 1 1.307 0.006 . 1 . . . . . . . . 5753 1 72 . 1 1 7 7 LYS CD C 13 28.95 0.00 . 1 . . . . . . . . 5753 1 73 . 1 1 7 7 LYS HD2 H 1 1.629 0.005 . 1 . . . . . . . . 5753 1 74 . 1 1 7 7 LYS CE C 13 41.84 0.02 . 1 . . . . . . . . 5753 1 75 . 1 1 7 7 LYS HE2 H 1 2.943 0.005 . 1 . . . . . . . . 5753 1 76 . 1 1 8 8 ASP H H 1 8.185 0.005 . 1 . . . . . . . . 5753 1 77 . 1 1 8 8 ASP N N 15 120.97 0.04 . 1 . . . . . . . . 5753 1 78 . 1 1 8 8 ASP CA C 13 54.32 0.06 . 1 . . . . . . . . 5753 1 79 . 1 1 8 8 ASP HA H 1 4.526 0.008 . 1 . . . . . . . . 5753 1 80 . 1 1 8 8 ASP C C 13 175.88 0.05 . 1 . . . . . . . . 5753 1 81 . 1 1 8 8 ASP CB C 13 41.20 0.12 . 1 . . . . . . . . 5753 1 82 . 1 1 8 8 ASP HB2 H 1 2.562 0.008 . 1 . . . . . . . . 5753 1 83 . 1 1 8 8 ASP HB3 H 1 2.706 0.011 . 1 . . . . . . . . 5753 1 84 . 1 1 9 9 LEU H H 1 8.006 0.004 . 1 . . . . . . . . 5753 1 85 . 1 1 9 9 LEU N N 15 122.61 0.06 . 1 . . . . . . . . 5753 1 86 . 1 1 9 9 LEU CA C 13 55.25 0.05 . 1 . . . . . . . . 5753 1 87 . 1 1 9 9 LEU HA H 1 4.263 0.008 . 1 . . . . . . . . 5753 1 88 . 1 1 9 9 LEU C C 13 177.03 0.03 . 1 . . . . . . . . 5753 1 89 . 1 1 9 9 LEU CB C 13 42.39 0.08 . 1 . . . . . . . . 5753 1 90 . 1 1 9 9 LEU HB2 H 1 1.580 0.009 . 1 . . . . . . . . 5753 1 91 . 1 1 9 9 LEU CG C 13 27.10 0.05 . 1 . . . . . . . . 5753 1 92 . 1 1 9 9 LEU CD1 C 13 24.04 0.00 . 1 . . . . . . . . 5753 1 93 . 1 1 9 9 LEU HD11 H 1 0.824 0.006 . 1 . . . . . . . . 5753 1 94 . 1 1 9 9 LEU HD12 H 1 0.824 0.006 . 1 . . . . . . . . 5753 1 95 . 1 1 9 9 LEU HD13 H 1 0.824 0.006 . 1 . . . . . . . . 5753 1 96 . 1 1 9 9 LEU CD2 C 13 24.83 0.00 . 1 . . . . . . . . 5753 1 97 . 1 1 9 9 LEU HD21 H 1 0.857 0.012 . 1 . . . . . . . . 5753 1 98 . 1 1 9 9 LEU HD22 H 1 0.857 0.012 . 1 . . . . . . . . 5753 1 99 . 1 1 9 9 LEU HD23 H 1 0.857 0.012 . 1 . . . . . . . . 5753 1 100 . 1 1 9 9 LEU HG H 1 1.583 0.005 . 1 . . . . . . . . 5753 1 101 . 1 1 10 10 LYS H H 1 8.290 0.013 . 1 . . . . . . . . 5753 1 102 . 1 1 10 10 LYS N N 15 122.19 0.13 . 1 . . . . . . . . 5753 1 103 . 1 1 10 10 LYS CA C 13 56.07 0.10 . 1 . . . . . . . . 5753 1 104 . 1 1 10 10 LYS HA H 1 4.294 0.014 . 1 . . . . . . . . 5753 1 105 . 1 1 10 10 LYS C C 13 176.09 0.09 . 1 . . . . . . . . 5753 1 106 . 1 1 10 10 LYS CB C 13 32.51 0.14 . 1 . . . . . . . . 5753 1 107 . 1 1 10 10 LYS HB2 H 1 1.764 0.008 . 1 . . . . . . . . 5753 1 108 . 1 1 10 10 LYS CG C 13 24.73 0.09 . 1 . . . . . . . . 5753 1 109 . 1 1 10 10 LYS HG2 H 1 1.377 0.013 . 1 . . . . . . . . 5753 1 110 . 1 1 10 10 LYS HG3 H 1 1.380 0.003 . 1 . . . . . . . . 5753 1 111 . 1 1 10 10 LYS CD C 13 29.09 0.24 . 1 . . . . . . . . 5753 1 112 . 1 1 10 10 LYS HD2 H 1 1.644 0.009 . 1 . . . . . . . . 5753 1 113 . 1 1 10 10 LYS CE C 13 41.80 0.18 . 1 . . . . . . . . 5753 1 114 . 1 1 10 10 LYS HE2 H 1 2.956 0.009 . 1 . . . . . . . . 5753 1 115 . 1 1 11 11 ILE H H 1 7.982 0.008 . 1 . . . . . . . . 5753 1 116 . 1 1 11 11 ILE N N 15 121.57 0.07 . 1 . . . . . . . . 5753 1 117 . 1 1 11 11 ILE CA C 13 60.90 0.09 . 1 . . . . . . . . 5753 1 118 . 1 1 11 11 ILE HA H 1 4.148 0.006 . 1 . . . . . . . . 5753 1 119 . 1 1 11 11 ILE C C 13 175.56 0.04 . 1 . . . . . . . . 5753 1 120 . 1 1 11 11 ILE CB C 13 39.12 0.20 . 1 . . . . . . . . 5753 1 121 . 1 1 11 11 ILE HB H 1 1.800 0.006 . 1 . . . . . . . . 5753 1 122 . 1 1 11 11 ILE CG2 C 13 17.52 0.06 . 1 . . . . . . . . 5753 1 123 . 1 1 11 11 ILE HG21 H 1 0.843 0.006 . 1 . . . . . . . . 5753 1 124 . 1 1 11 11 ILE HG22 H 1 0.843 0.006 . 1 . . . . . . . . 5753 1 125 . 1 1 11 11 ILE HG23 H 1 0.843 0.006 . 1 . . . . . . . . 5753 1 126 . 1 1 11 11 ILE CG1 C 13 27.21 0.15 . 1 . . . . . . . . 5753 1 127 . 1 1 11 11 ILE HG12 H 1 1.124 0.019 . 1 . . . . . . . . 5753 1 128 . 1 1 11 11 ILE HG13 H 1 1.394 0.005 . 1 . . . . . . . . 5753 1 129 . 1 1 11 11 ILE CD1 C 13 12.96 0.21 . 1 . . . . . . . . 5753 1 130 . 1 1 11 11 ILE HD11 H 1 0.803 0.003 . 1 . . . . . . . . 5753 1 131 . 1 1 11 11 ILE HD12 H 1 0.803 0.003 . 1 . . . . . . . . 5753 1 132 . 1 1 11 11 ILE HD13 H 1 0.803 0.003 . 1 . . . . . . . . 5753 1 133 . 1 1 12 12 ASP H H 1 8.384 0.006 . 1 . . . . . . . . 5753 1 134 . 1 1 12 12 ASP N N 15 124.84 0.08 . 1 . . . . . . . . 5753 1 135 . 1 1 12 12 ASP CA C 13 54.06 0.06 . 1 . . . . . . . . 5753 1 136 . 1 1 12 12 ASP HA H 1 4.616 0.008 . 1 . . . . . . . . 5753 1 137 . 1 1 12 12 ASP C C 13 175.70 0.09 . 1 . . . . . . . . 5753 1 138 . 1 1 12 12 ASP CB C 13 41.41 0.07 . 1 . . . . . . . . 5753 1 139 . 1 1 12 12 ASP HB2 H 1 2.519 0.013 . 1 . . . . . . . . 5753 1 140 . 1 1 12 12 ASP HB3 H 1 2.665 0.007 . 1 . . . . . . . . 5753 1 141 . 1 1 13 13 ILE H H 1 7.987 0.014 . 1 . . . . . . . . 5753 1 142 . 1 1 13 13 ILE N N 15 121.43 0.07 . 1 . . . . . . . . 5753 1 143 . 1 1 13 13 ILE CA C 13 61.08 0.04 . 1 . . . . . . . . 5753 1 144 . 1 1 13 13 ILE HA H 1 4.140 0.009 . 1 . . . . . . . . 5753 1 145 . 1 1 13 13 ILE C C 13 176.02 0.03 . 1 . . . . . . . . 5753 1 146 . 1 1 14 14 LYS H H 1 8.400 0.002 . 1 . . . . . . . . 5753 1 147 . 1 1 14 14 LYS N N 15 125.53 0.04 . 1 . . . . . . . . 5753 1 148 . 1 1 14 14 LYS CA C 13 56.09 0.05 . 1 . . . . . . . . 5753 1 149 . 1 1 14 14 LYS HA H 1 4.411 0.013 . 1 . . . . . . . . 5753 1 150 . 1 1 14 14 LYS C C 13 176.53 0.02 . 1 . . . . . . . . 5753 1 151 . 1 1 14 14 LYS CB C 13 32.83 0.11 . 1 . . . . . . . . 5753 1 152 . 1 1 14 14 LYS HB2 H 1 1.805 0.018 . 1 . . . . . . . . 5753 1 153 . 1 1 14 14 LYS HB3 H 1 1.590 0.298 . 1 . . . . . . . . 5753 1 154 . 1 1 14 14 LYS CG C 13 24.76 0.08 . 1 . . . . . . . . 5753 1 155 . 1 1 14 14 LYS HG2 H 1 1.445 0.145 . 1 . . . . . . . . 5753 1 156 . 1 1 14 14 LYS HG3 H 1 1.434 0.000 . 1 . . . . . . . . 5753 1 157 . 1 1 14 14 LYS CD C 13 28.87 0.04 . 1 . . . . . . . . 5753 1 158 . 1 1 14 14 LYS HD2 H 1 1.664 0.013 . 1 . . . . . . . . 5753 1 159 . 1 1 14 14 LYS CE C 13 42.13 0.00 . 1 . . . . . . . . 5753 1 160 . 1 1 14 14 LYS HE2 H 1 2.984 0.002 . 1 . . . . . . . . 5753 1 161 . 1 1 15 15 THR H H 1 8.053 0.006 . 1 . . . . . . . . 5753 1 162 . 1 1 15 15 THR N N 15 114.64 0.07 . 1 . . . . . . . . 5753 1 163 . 1 1 15 15 THR CA C 13 61.18 0.08 . 1 . . . . . . . . 5753 1 164 . 1 1 15 15 THR HA H 1 4.651 0.016 . 1 . . . . . . . . 5753 1 165 . 1 1 15 15 THR C C 13 174.32 0.02 . 1 . . . . . . . . 5753 1 166 . 1 1 15 15 THR CB C 13 70.47 0.07 . 1 . . . . . . . . 5753 1 167 . 1 1 15 15 THR HB H 1 4.164 0.008 . 1 . . . . . . . . 5753 1 168 . 1 1 15 15 THR CG2 C 13 22.02 0.06 . 1 . . . . . . . . 5753 1 169 . 1 1 15 15 THR HG21 H 1 1.141 0.007 . 1 . . . . . . . . 5753 1 170 . 1 1 15 15 THR HG22 H 1 1.141 0.007 . 1 . . . . . . . . 5753 1 171 . 1 1 15 15 THR HG23 H 1 1.141 0.007 . 1 . . . . . . . . 5753 1 172 . 1 1 16 16 SER H H 1 8.487 0.009 . 1 . . . . . . . . 5753 1 173 . 1 1 16 16 SER N N 15 117.57 0.07 . 1 . . . . . . . . 5753 1 174 . 1 1 16 16 SER CA C 13 56.42 0.08 . 1 . . . . . . . . 5753 1 175 . 1 1 16 16 SER HA H 1 4.964 0.009 . 1 . . . . . . . . 5753 1 176 . 1 1 16 16 SER C C 13 171.40 0.00 . 1 . . . . . . . . 5753 1 177 . 1 1 16 16 SER CB C 13 64.33 0.05 . 1 . . . . . . . . 5753 1 178 . 1 1 16 16 SER HB2 H 1 3.925 0.011 . 1 . . . . . . . . 5753 1 179 . 1 1 17 17 PRO N N 15 115.07 0.02 . 1 . . . . . . . . 5753 1 180 . 1 1 17 17 PRO CA C 13 61.54 0.08 . 1 . . . . . . . . 5753 1 181 . 1 1 17 17 PRO HA H 1 4.810 0.009 . 1 . . . . . . . . 5753 1 182 . 1 1 17 17 PRO C C 13 174.04 0.00 . 1 . . . . . . . . 5753 1 183 . 1 1 17 17 PRO CB C 13 30.68 0.14 . 1 . . . . . . . . 5753 1 184 . 1 1 17 17 PRO HB2 H 1 1.793 0.015 . 1 . . . . . . . . 5753 1 185 . 1 1 17 17 PRO HB3 H 1 2.319 0.010 . 1 . . . . . . . . 5753 1 186 . 1 1 17 17 PRO CG C 13 26.87 0.09 . 1 . . . . . . . . 5753 1 187 . 1 1 17 17 PRO HG2 H 1 1.826 0.012 . 1 . . . . . . . . 5753 1 188 . 1 1 17 17 PRO CD C 13 50.17 0.20 . 1 . . . . . . . . 5753 1 189 . 1 1 17 17 PRO HD2 H 1 3.556 0.025 . 1 . . . . . . . . 5753 1 190 . 1 1 17 17 PRO HD3 H 1 3.925 0.046 . 1 . . . . . . . . 5753 1 191 . 1 1 18 18 PRO N N 15 112.16 0.00 . 1 . . . . . . . . 5753 1 192 . 1 1 18 18 PRO CA C 13 60.53 0.03 . 1 . . . . . . . . 5753 1 193 . 1 1 18 18 PRO HA H 1 3.499 0.013 . 1 . . . . . . . . 5753 1 194 . 1 1 18 18 PRO CB C 13 30.01 0.07 . 1 . . . . . . . . 5753 1 195 . 1 1 18 18 PRO HB2 H 1 1.356 0.009 . 1 . . . . . . . . 5753 1 196 . 1 1 18 18 PRO HB3 H 1 1.567 0.067 . 1 . . . . . . . . 5753 1 197 . 1 1 18 18 PRO HG2 H 1 1.838 0.001 . 1 . . . . . . . . 5753 1 198 . 1 1 18 18 PRO CD C 13 49.25 0.07 . 1 . . . . . . . . 5753 1 199 . 1 1 18 18 PRO HD2 H 1 1.856 0.020 . 1 . . . . . . . . 5753 1 200 . 1 1 18 18 PRO HD3 H 1 2.550 0.009 . 1 . . . . . . . . 5753 1 201 . 1 1 19 19 PRO CA C 13 62.26 0.15 . 1 . . . . . . . . 5753 1 202 . 1 1 19 19 PRO HA H 1 4.343 0.035 . 1 . . . . . . . . 5753 1 203 . 1 1 19 19 PRO C C 13 177.55 0.01 . 1 . . . . . . . . 5753 1 204 . 1 1 19 19 PRO CB C 13 32.64 0.08 . 1 . . . . . . . . 5753 1 205 . 1 1 19 19 PRO HB2 H 1 1.987 0.008 . 1 . . . . . . . . 5753 1 206 . 1 1 19 19 PRO HB3 H 1 2.415 0.004 . 1 . . . . . . . . 5753 1 207 . 1 1 19 19 PRO CG C 13 26.51 0.10 . 1 . . . . . . . . 5753 1 208 . 1 1 19 19 PRO HG2 H 1 1.976 0.010 . 1 . . . . . . . . 5753 1 209 . 1 1 19 19 PRO HG3 H 1 2.003 0.011 . 1 . . . . . . . . 5753 1 210 . 1 1 19 19 PRO CD C 13 49.25 0.00 . 1 . . . . . . . . 5753 1 211 . 1 1 19 19 PRO HD2 H 1 3.349 0.001 . 1 . . . . . . . . 5753 1 212 . 1 1 20 20 GLU H H 1 8.927 0.016 . 1 . . . . . . . . 5753 1 213 . 1 1 20 20 GLU N N 15 125.52 0.05 . 1 . . . . . . . . 5753 1 214 . 1 1 20 20 GLU CA C 13 60.23 0.07 . 1 . . . . . . . . 5753 1 215 . 1 1 20 20 GLU HA H 1 3.926 0.008 . 1 . . . . . . . . 5753 1 216 . 1 1 20 20 GLU C C 13 177.88 0.00 . 1 . . . . . . . . 5753 1 217 . 1 1 20 20 GLU CB C 13 29.42 0.15 . 1 . . . . . . . . 5753 1 218 . 1 1 20 20 GLU HB2 H 1 2.055 0.010 . 1 . . . . . . . . 5753 1 219 . 1 1 20 20 GLU HB3 H 1 2.321 0.008 . 1 . . . . . . . . 5753 1 220 . 1 1 20 20 GLU CG C 13 36.09 0.00 . 1 . . . . . . . . 5753 1 221 . 1 1 20 20 GLU HG2 H 1 2.302 0.023 . 1 . . . . . . . . 5753 1 222 . 1 1 21 21 CYS H H 1 8.555 0.008 . 1 . . . . . . . . 5753 1 223 . 1 1 21 21 CYS N N 15 112.82 0.16 . 1 . . . . . . . . 5753 1 224 . 1 1 21 21 CYS CA C 13 59.91 0.12 . 1 . . . . . . . . 5753 1 225 . 1 1 21 21 CYS HA H 1 4.523 0.010 . 1 . . . . . . . . 5753 1 226 . 1 1 21 21 CYS C C 13 177.41 0.01 . 1 . . . . . . . . 5753 1 227 . 1 1 21 21 CYS CB C 13 26.86 0.13 . 1 . . . . . . . . 5753 1 228 . 1 1 21 21 CYS HB2 H 1 2.894 0.009 . 1 . . . . . . . . 5753 1 229 . 1 1 21 21 CYS HB3 H 1 3.136 0.010 . 1 . . . . . . . . 5753 1 230 . 1 1 22 22 ILE H H 1 7.173 0.008 . 1 . . . . . . . . 5753 1 231 . 1 1 22 22 ILE N N 15 123.16 0.04 . 1 . . . . . . . . 5753 1 232 . 1 1 22 22 ILE CA C 13 61.20 0.08 . 1 . . . . . . . . 5753 1 233 . 1 1 22 22 ILE HA H 1 3.889 0.013 . 1 . . . . . . . . 5753 1 234 . 1 1 22 22 ILE C C 13 176.47 0.03 . 1 . . . . . . . . 5753 1 235 . 1 1 22 22 ILE CB C 13 35.44 0.09 . 1 . . . . . . . . 5753 1 236 . 1 1 22 22 ILE HB H 1 1.843 0.010 . 1 . . . . . . . . 5753 1 237 . 1 1 22 22 ILE CG2 C 13 17.59 0.02 . 1 . . . . . . . . 5753 1 238 . 1 1 22 22 ILE HG21 H 1 0.853 0.007 . 1 . . . . . . . . 5753 1 239 . 1 1 22 22 ILE HG22 H 1 0.853 0.007 . 1 . . . . . . . . 5753 1 240 . 1 1 22 22 ILE HG23 H 1 0.853 0.007 . 1 . . . . . . . . 5753 1 241 . 1 1 22 22 ILE CG1 C 13 27.16 0.05 . 1 . . . . . . . . 5753 1 242 . 1 1 22 22 ILE HG12 H 1 1.137 0.015 . 1 . . . . . . . . 5753 1 243 . 1 1 22 22 ILE HG13 H 1 1.355 0.014 . 1 . . . . . . . . 5753 1 244 . 1 1 22 22 ILE CD1 C 13 9.67 0.11 . 1 . . . . . . . . 5753 1 245 . 1 1 22 22 ILE HD11 H 1 0.712 0.010 . 1 . . . . . . . . 5753 1 246 . 1 1 22 22 ILE HD12 H 1 0.712 0.010 . 1 . . . . . . . . 5753 1 247 . 1 1 22 22 ILE HD13 H 1 0.712 0.010 . 1 . . . . . . . . 5753 1 248 . 1 1 23 23 ASN H H 1 7.915 0.012 . 1 . . . . . . . . 5753 1 249 . 1 1 23 23 ASN N N 15 120.67 0.04 . 1 . . . . . . . . 5753 1 250 . 1 1 23 23 ASN CA C 13 57.14 0.07 . 1 . . . . . . . . 5753 1 251 . 1 1 23 23 ASN HA H 1 4.307 0.010 . 1 . . . . . . . . 5753 1 252 . 1 1 23 23 ASN C C 13 177.86 0.04 . 1 . . . . . . . . 5753 1 253 . 1 1 23 23 ASN CB C 13 38.60 0.11 . 1 . . . . . . . . 5753 1 254 . 1 1 23 23 ASN HB2 H 1 2.535 0.008 . 1 . . . . . . . . 5753 1 255 . 1 1 23 23 ASN HB3 H 1 2.895 0.007 . 1 . . . . . . . . 5753 1 256 . 1 1 23 23 ASN ND2 N 15 112.90 0.02 . 1 . . . . . . . . 5753 1 257 . 1 1 23 23 ASN HD22 H 1 6.713 0.022 . 1 . . . . . . . . 5753 1 258 . 1 1 23 23 ASN HD21 H 1 7.696 0.008 . 1 . . . . . . . . 5753 1 259 . 1 1 24 24 ASP H H 1 8.270 0.008 . 1 . . . . . . . . 5753 1 260 . 1 1 24 24 ASP N N 15 117.50 0.04 . 1 . . . . . . . . 5753 1 261 . 1 1 24 24 ASP CA C 13 57.34 0.16 . 1 . . . . . . . . 5753 1 262 . 1 1 24 24 ASP HA H 1 4.277 0.010 . 1 . . . . . . . . 5753 1 263 . 1 1 24 24 ASP C C 13 178.40 0.01 . 1 . . . . . . . . 5753 1 264 . 1 1 24 24 ASP CB C 13 40.45 0.09 . 1 . . . . . . . . 5753 1 265 . 1 1 24 24 ASP HB2 H 1 2.741 0.010 . 1 . . . . . . . . 5753 1 266 . 1 1 25 25 LEU H H 1 7.152 0.006 . 1 . . . . . . . . 5753 1 267 . 1 1 25 25 LEU N N 15 122.99 0.03 . 1 . . . . . . . . 5753 1 268 . 1 1 25 25 LEU CA C 13 58.98 0.17 . 1 . . . . . . . . 5753 1 269 . 1 1 25 25 LEU HA H 1 3.456 0.008 . 1 . . . . . . . . 5753 1 270 . 1 1 25 25 LEU C C 13 178.05 0.04 . 1 . . . . . . . . 5753 1 271 . 1 1 25 25 LEU CB C 13 42.04 0.17 . 1 . . . . . . . . 5753 1 272 . 1 1 25 25 LEU HB2 H 1 1.892 0.033 . 1 . . . . . . . . 5753 1 273 . 1 1 25 25 LEU HB3 H 1 1.911 0.021 . 1 . . . . . . . . 5753 1 274 . 1 1 25 25 LEU CG C 13 27.11 0.32 . 1 . . . . . . . . 5753 1 275 . 1 1 25 25 LEU CD1 C 13 26.24 0.13 . 1 . . . . . . . . 5753 1 276 . 1 1 25 25 LEU HD11 H 1 0.687 0.041 . 1 . . . . . . . . 5753 1 277 . 1 1 25 25 LEU HD12 H 1 0.687 0.041 . 1 . . . . . . . . 5753 1 278 . 1 1 25 25 LEU HD13 H 1 0.687 0.041 . 1 . . . . . . . . 5753 1 279 . 1 1 25 25 LEU CD2 C 13 26.78 0.13 . 1 . . . . . . . . 5753 1 280 . 1 1 25 25 LEU HD21 H 1 0.712 0.008 . 1 . . . . . . . . 5753 1 281 . 1 1 25 25 LEU HD22 H 1 0.712 0.008 . 1 . . . . . . . . 5753 1 282 . 1 1 25 25 LEU HD23 H 1 0.712 0.008 . 1 . . . . . . . . 5753 1 283 . 1 1 25 25 LEU HG H 1 1.175 0.010 . 1 . . . . . . . . 5753 1 284 . 1 1 26 26 LEU H H 1 8.356 0.008 . 1 . . . . . . . . 5753 1 285 . 1 1 26 26 LEU N N 15 118.30 0.11 . 1 . . . . . . . . 5753 1 286 . 1 1 26 26 LEU CA C 13 56.97 0.12 . 1 . . . . . . . . 5753 1 287 . 1 1 26 26 LEU HA H 1 4.087 0.013 . 1 . . . . . . . . 5753 1 288 . 1 1 26 26 LEU C C 13 178.36 0.05 . 1 . . . . . . . . 5753 1 289 . 1 1 26 26 LEU CB C 13 42.15 0.13 . 1 . . . . . . . . 5753 1 290 . 1 1 26 26 LEU HB2 H 1 1.451 0.018 . 1 . . . . . . . . 5753 1 291 . 1 1 26 26 LEU HB3 H 1 1.951 0.010 . 1 . . . . . . . . 5753 1 292 . 1 1 26 26 LEU CG C 13 27.27 0.12 . 1 . . . . . . . . 5753 1 293 . 1 1 26 26 LEU CD1 C 13 24.05 0.13 . 1 . . . . . . . . 5753 1 294 . 1 1 26 26 LEU HD11 H 1 0.949 0.014 . 1 . . . . . . . . 5753 1 295 . 1 1 26 26 LEU HD12 H 1 0.949 0.014 . 1 . . . . . . . . 5753 1 296 . 1 1 26 26 LEU HD13 H 1 0.949 0.014 . 1 . . . . . . . . 5753 1 297 . 1 1 26 26 LEU CD2 C 13 26.57 0.14 . 1 . . . . . . . . 5753 1 298 . 1 1 26 26 LEU HD21 H 1 0.950 0.014 . 1 . . . . . . . . 5753 1 299 . 1 1 26 26 LEU HD22 H 1 0.950 0.014 . 1 . . . . . . . . 5753 1 300 . 1 1 26 26 LEU HD23 H 1 0.950 0.014 . 1 . . . . . . . . 5753 1 301 . 1 1 26 26 LEU HG H 1 1.750 0.011 . 1 . . . . . . . . 5753 1 302 . 1 1 27 27 GLN H H 1 7.400 0.008 . 1 . . . . . . . . 5753 1 303 . 1 1 27 27 GLN N N 15 113.99 0.07 . 1 . . . . . . . . 5753 1 304 . 1 1 27 27 GLN CA C 13 56.91 0.11 . 1 . . . . . . . . 5753 1 305 . 1 1 27 27 GLN HA H 1 4.101 0.011 . 1 . . . . . . . . 5753 1 306 . 1 1 27 27 GLN C C 13 176.52 0.02 . 1 . . . . . . . . 5753 1 307 . 1 1 27 27 GLN CB C 13 28.73 0.07 . 1 . . . . . . . . 5753 1 308 . 1 1 27 27 GLN HB2 H 1 2.032 0.014 . 1 . . . . . . . . 5753 1 309 . 1 1 27 27 GLN HB3 H 1 2.182 0.010 . 1 . . . . . . . . 5753 1 310 . 1 1 27 27 GLN CG C 13 33.94 0.10 . 1 . . . . . . . . 5753 1 311 . 1 1 27 27 GLN HG2 H 1 2.471 0.015 . 1 . . . . . . . . 5753 1 312 . 1 1 27 27 GLN HG3 H 1 2.513 0.009 . 1 . . . . . . . . 5753 1 313 . 1 1 27 27 GLN NE2 N 15 112.14 0.02 . 1 . . . . . . . . 5753 1 314 . 1 1 27 27 GLN HE22 H 1 6.877 0.006 . 1 . . . . . . . . 5753 1 315 . 1 1 27 27 GLN HE21 H 1 7.158 0.001 . 1 . . . . . . . . 5753 1 316 . 1 1 28 28 ALA H H 1 7.423 0.004 . 1 . . . . . . . . 5753 1 317 . 1 1 28 28 ALA N N 15 120.48 0.06 . 1 . . . . . . . . 5753 1 318 . 1 1 28 28 ALA CA C 13 53.19 0.16 . 1 . . . . . . . . 5753 1 319 . 1 1 28 28 ALA HA H 1 4.391 0.012 . 1 . . . . . . . . 5753 1 320 . 1 1 28 28 ALA C C 13 177.57 0.03 . 1 . . . . . . . . 5753 1 321 . 1 1 28 28 ALA CB C 13 22.12 0.12 . 1 . . . . . . . . 5753 1 322 . 1 1 28 28 ALA HB1 H 1 1.476 0.008 . 1 . . . . . . . . 5753 1 323 . 1 1 28 28 ALA HB2 H 1 1.476 0.008 . 1 . . . . . . . . 5753 1 324 . 1 1 28 28 ALA HB3 H 1 1.476 0.008 . 1 . . . . . . . . 5753 1 325 . 1 1 29 29 VAL H H 1 8.122 0.008 . 1 . . . . . . . . 5753 1 326 . 1 1 29 29 VAL N N 15 118.60 0.07 . 1 . . . . . . . . 5753 1 327 . 1 1 29 29 VAL CA C 13 61.18 0.10 . 1 . . . . . . . . 5753 1 328 . 1 1 29 29 VAL HA H 1 4.096 0.017 . 1 . . . . . . . . 5753 1 329 . 1 1 29 29 VAL C C 13 173.69 0.03 . 1 . . . . . . . . 5753 1 330 . 1 1 29 29 VAL CB C 13 33.54 0.05 . 1 . . . . . . . . 5753 1 331 . 1 1 29 29 VAL HB H 1 1.892 0.010 . 1 . . . . . . . . 5753 1 332 . 1 1 29 29 VAL CG1 C 13 21.08 0.17 . 1 . . . . . . . . 5753 1 333 . 1 1 29 29 VAL HG11 H 1 0.668 0.011 . 1 . . . . . . . . 5753 1 334 . 1 1 29 29 VAL HG12 H 1 0.668 0.011 . 1 . . . . . . . . 5753 1 335 . 1 1 29 29 VAL HG13 H 1 0.668 0.011 . 1 . . . . . . . . 5753 1 336 . 1 1 29 29 VAL CG2 C 13 21.70 0.10 . 1 . . . . . . . . 5753 1 337 . 1 1 29 29 VAL HG21 H 1 0.681 0.007 . 1 . . . . . . . . 5753 1 338 . 1 1 29 29 VAL HG22 H 1 0.681 0.007 . 1 . . . . . . . . 5753 1 339 . 1 1 29 29 VAL HG23 H 1 0.681 0.007 . 1 . . . . . . . . 5753 1 340 . 1 1 30 30 ASP H H 1 8.579 0.009 . 1 . . . . . . . . 5753 1 341 . 1 1 30 30 ASP N N 15 125.63 0.04 . 1 . . . . . . . . 5753 1 342 . 1 1 30 30 ASP CA C 13 52.92 0.09 . 1 . . . . . . . . 5753 1 343 . 1 1 30 30 ASP HA H 1 4.633 0.008 . 1 . . . . . . . . 5753 1 344 . 1 1 30 30 ASP C C 13 175.37 0.01 . 1 . . . . . . . . 5753 1 345 . 1 1 30 30 ASP CB C 13 40.31 0.09 . 1 . . . . . . . . 5753 1 346 . 1 1 30 30 ASP HB2 H 1 2.518 0.007 . 1 . . . . . . . . 5753 1 347 . 1 1 30 30 ASP HB3 H 1 2.761 0.019 . 1 . . . . . . . . 5753 1 348 . 1 1 31 31 SER H H 1 7.385 0.010 . 1 . . . . . . . . 5753 1 349 . 1 1 31 31 SER N N 15 116.01 0.06 . 1 . . . . . . . . 5753 1 350 . 1 1 31 31 SER CA C 13 56.05 0.28 . 1 . . . . . . . . 5753 1 351 . 1 1 31 31 SER HA H 1 4.711 0.015 . 1 . . . . . . . . 5753 1 352 . 1 1 31 31 SER C C 13 175.30 0.00 . 1 . . . . . . . . 5753 1 353 . 1 1 31 31 SER CB C 13 64.05 0.09 . 1 . . . . . . . . 5753 1 354 . 1 1 31 31 SER HB2 H 1 3.444 0.079 . 1 . . . . . . . . 5753 1 355 . 1 1 31 31 SER HB3 H 1 3.862 0.015 . 1 . . . . . . . . 5753 1 356 . 1 1 31 31 SER HG H 1 7.382 0.000 . 1 . . . . . . . . 5753 1 357 . 1 1 32 32 GLN H H 1 9.351 0.008 . 1 . . . . . . . . 5753 1 358 . 1 1 32 32 GLN N N 15 131.41 0.13 . 1 . . . . . . . . 5753 1 359 . 1 1 32 32 GLN CA C 13 58.34 0.12 . 1 . . . . . . . . 5753 1 360 . 1 1 32 32 GLN HA H 1 3.819 0.008 . 1 . . . . . . . . 5753 1 361 . 1 1 32 32 GLN C C 13 177.25 0.04 . 1 . . . . . . . . 5753 1 362 . 1 1 32 32 GLN CB C 13 28.29 0.17 . 1 . . . . . . . . 5753 1 363 . 1 1 32 32 GLN HB2 H 1 1.997 0.023 . 1 . . . . . . . . 5753 1 364 . 1 1 32 32 GLN HB3 H 1 2.211 0.008 . 1 . . . . . . . . 5753 1 365 . 1 1 32 32 GLN CG C 13 33.13 0.11 . 1 . . . . . . . . 5753 1 366 . 1 1 32 32 GLN HG2 H 1 2.431 0.011 . 1 . . . . . . . . 5753 1 367 . 1 1 32 32 GLN NE2 N 15 116.91 0.01 . 1 . . . . . . . . 5753 1 368 . 1 1 32 32 GLN HE22 H 1 7.070 0.009 . 1 . . . . . . . . 5753 1 369 . 1 1 32 32 GLN HE21 H 1 8.047 0.011 . 1 . . . . . . . . 5753 1 370 . 1 1 33 33 GLU H H 1 8.789 0.011 . 1 . . . . . . . . 5753 1 371 . 1 1 33 33 GLU N N 15 118.23 0.06 . 1 . . . . . . . . 5753 1 372 . 1 1 33 33 GLU CA C 13 60.09 0.12 . 1 . . . . . . . . 5753 1 373 . 1 1 33 33 GLU HA H 1 4.162 0.010 . 1 . . . . . . . . 5753 1 374 . 1 1 33 33 GLU C C 13 180.19 0.02 . 1 . . . . . . . . 5753 1 375 . 1 1 33 33 GLU CB C 13 29.45 0.27 . 1 . . . . . . . . 5753 1 376 . 1 1 33 33 GLU HB2 H 1 1.955 0.015 . 1 . . . . . . . . 5753 1 377 . 1 1 33 33 GLU CG C 13 37.07 0.16 . 1 . . . . . . . . 5753 1 378 . 1 1 33 33 GLU HG2 H 1 2.405 0.027 . 1 . . . . . . . . 5753 1 379 . 1 1 33 33 GLU HG3 H 1 2.421 0.003 . 1 . . . . . . . . 5753 1 380 . 1 1 34 34 VAL H H 1 7.622 0.016 . 1 . . . . . . . . 5753 1 381 . 1 1 34 34 VAL N N 15 119.92 0.03 . 1 . . . . . . . . 5753 1 382 . 1 1 34 34 VAL CA C 13 66.50 0.07 . 1 . . . . . . . . 5753 1 383 . 1 1 34 34 VAL HA H 1 3.629 0.011 . 1 . . . . . . . . 5753 1 384 . 1 1 34 34 VAL C C 13 178.00 0.04 . 1 . . . . . . . . 5753 1 385 . 1 1 34 34 VAL CB C 13 31.90 0.27 . 1 . . . . . . . . 5753 1 386 . 1 1 34 34 VAL HB H 1 2.196 0.013 . 1 . . . . . . . . 5753 1 387 . 1 1 34 34 VAL CG1 C 13 21.88 0.10 . 1 . . . . . . . . 5753 1 388 . 1 1 34 34 VAL HG11 H 1 0.929 0.004 . 1 . . . . . . . . 5753 1 389 . 1 1 34 34 VAL HG12 H 1 0.929 0.004 . 1 . . . . . . . . 5753 1 390 . 1 1 34 34 VAL HG13 H 1 0.929 0.004 . 1 . . . . . . . . 5753 1 391 . 1 1 34 34 VAL CG2 C 13 23.32 0.74 . 1 . . . . . . . . 5753 1 392 . 1 1 34 34 VAL HG21 H 1 0.928 0.020 . 1 . . . . . . . . 5753 1 393 . 1 1 34 34 VAL HG22 H 1 0.928 0.020 . 1 . . . . . . . . 5753 1 394 . 1 1 34 34 VAL HG23 H 1 0.928 0.020 . 1 . . . . . . . . 5753 1 395 . 1 1 35 35 ARG H H 1 7.909 0.008 . 1 . . . . . . . . 5753 1 396 . 1 1 35 35 ARG N N 15 121.71 0.06 . 1 . . . . . . . . 5753 1 397 . 1 1 35 35 ARG CA C 13 61.77 0.17 . 1 . . . . . . . . 5753 1 398 . 1 1 35 35 ARG HA H 1 3.872 0.010 . 1 . . . . . . . . 5753 1 399 . 1 1 35 35 ARG C C 13 178.58 0.03 . 1 . . . . . . . . 5753 1 400 . 1 1 35 35 ARG CB C 13 29.81 0.10 . 1 . . . . . . . . 5753 1 401 . 1 1 35 35 ARG HB2 H 1 1.913 0.023 . 1 . . . . . . . . 5753 1 402 . 1 1 35 35 ARG HB3 H 1 1.911 0.007 . 1 . . . . . . . . 5753 1 403 . 1 1 35 35 ARG CG C 13 21.84 0.07 . 1 . . . . . . . . 5753 1 404 . 1 1 35 35 ARG HG2 H 1 0.918 0.013 . 1 . . . . . . . . 5753 1 405 . 1 1 35 35 ARG CD C 13 43.49 0.07 . 1 . . . . . . . . 5753 1 406 . 1 1 35 35 ARG HD2 H 1 3.141 0.000 . 1 . . . . . . . . 5753 1 407 . 1 1 35 35 ARG HD3 H 1 3.332 0.008 . 1 . . . . . . . . 5753 1 408 . 1 1 35 35 ARG NE N 15 83.03 0.07 . 1 . . . . . . . . 5753 1 409 . 1 1 35 35 ARG HE H 1 7.332 0.007 . 1 . . . . . . . . 5753 1 410 . 1 1 36 36 ASP H H 1 8.995 0.007 . 1 . . . . . . . . 5753 1 411 . 1 1 36 36 ASP N N 15 120.04 0.04 . 1 . . . . . . . . 5753 1 412 . 1 1 36 36 ASP CA C 13 57.58 0.07 . 1 . . . . . . . . 5753 1 413 . 1 1 36 36 ASP HA H 1 4.362 0.014 . 1 . . . . . . . . 5753 1 414 . 1 1 36 36 ASP C C 13 178.49 0.03 . 1 . . . . . . . . 5753 1 415 . 1 1 36 36 ASP CB C 13 40.57 0.12 . 1 . . . . . . . . 5753 1 416 . 1 1 36 36 ASP HB2 H 1 2.640 0.012 . 1 . . . . . . . . 5753 1 417 . 1 1 36 36 ASP HB3 H 1 2.780 0.018 . 1 . . . . . . . . 5753 1 418 . 1 1 37 37 TYR H H 1 7.709 0.013 . 1 . . . . . . . . 5753 1 419 . 1 1 37 37 TYR N N 15 121.47 0.03 . 1 . . . . . . . . 5753 1 420 . 1 1 37 37 TYR CA C 13 61.77 0.09 . 1 . . . . . . . . 5753 1 421 . 1 1 37 37 TYR HA H 1 4.016 0.014 . 1 . . . . . . . . 5753 1 422 . 1 1 37 37 TYR C C 13 177.35 0.05 . 1 . . . . . . . . 5753 1 423 . 1 1 37 37 TYR CB C 13 38.25 0.09 . 1 . . . . . . . . 5753 1 424 . 1 1 37 37 TYR HB2 H 1 3.061 0.025 . 1 . . . . . . . . 5753 1 425 . 1 1 37 37 TYR HB3 H 1 3.319 0.020 . 1 . . . . . . . . 5753 1 426 . 1 1 37 37 TYR CD1 C 13 133.73 0.00 . 1 . . . . . . . . 5753 1 427 . 1 1 37 37 TYR HD1 H 1 7.106 0.015 . 1 . . . . . . . . 5753 1 428 . 1 1 37 37 TYR CE1 C 13 117.57 0.06 . 1 . . . . . . . . 5753 1 429 . 1 1 37 37 TYR HE1 H 1 6.750 0.015 . 1 . . . . . . . . 5753 1 430 . 1 1 38 38 CYS H H 1 8.245 0.020 . 1 . . . . . . . . 5753 1 431 . 1 1 38 38 CYS N N 15 116.34 0.06 . 1 . . . . . . . . 5753 1 432 . 1 1 38 38 CYS CA C 13 64.02 0.13 . 1 . . . . . . . . 5753 1 433 . 1 1 38 38 CYS HA H 1 4.060 0.018 . 1 . . . . . . . . 5753 1 434 . 1 1 38 38 CYS C C 13 176.71 0.03 . 1 . . . . . . . . 5753 1 435 . 1 1 38 38 CYS CB C 13 27.00 0.09 . 1 . . . . . . . . 5753 1 436 . 1 1 38 38 CYS HB2 H 1 2.901 0.012 . 1 . . . . . . . . 5753 1 437 . 1 1 38 38 CYS HB3 H 1 3.450 0.021 . 1 . . . . . . . . 5753 1 438 . 1 1 39 39 GLU H H 1 8.488 0.008 . 1 . . . . . . . . 5753 1 439 . 1 1 39 39 GLU N N 15 121.03 0.05 . 1 . . . . . . . . 5753 1 440 . 1 1 39 39 GLU CA C 13 59.69 0.16 . 1 . . . . . . . . 5753 1 441 . 1 1 39 39 GLU HA H 1 4.124 0.010 . 1 . . . . . . . . 5753 1 442 . 1 1 39 39 GLU C C 13 180.67 0.03 . 1 . . . . . . . . 5753 1 443 . 1 1 39 39 GLU CB C 13 29.49 0.13 . 1 . . . . . . . . 5753 1 444 . 1 1 39 39 GLU HB2 H 1 2.130 0.013 . 1 . . . . . . . . 5753 1 445 . 1 1 39 39 GLU CG C 13 36.64 0.09 . 1 . . . . . . . . 5753 1 446 . 1 1 39 39 GLU HG2 H 1 2.394 0.011 . 1 . . . . . . . . 5753 1 447 . 1 1 39 39 GLU HG3 H 1 2.402 0.009 . 1 . . . . . . . . 5753 1 448 . 1 1 40 40 LYS H H 1 7.796 0.008 . 1 . . . . . . . . 5753 1 449 . 1 1 40 40 LYS N N 15 121.18 0.05 . 1 . . . . . . . . 5753 1 450 . 1 1 40 40 LYS CA C 13 58.91 0.20 . 1 . . . . . . . . 5753 1 451 . 1 1 40 40 LYS HA H 1 3.895 0.010 . 1 . . . . . . . . 5753 1 452 . 1 1 40 40 LYS C C 13 178.40 0.03 . 1 . . . . . . . . 5753 1 453 . 1 1 40 40 LYS CB C 13 31.94 0.13 . 1 . . . . . . . . 5753 1 454 . 1 1 40 40 LYS HB2 H 1 1.732 0.017 . 1 . . . . . . . . 5753 1 455 . 1 1 40 40 LYS CG C 13 25.49 0.06 . 1 . . . . . . . . 5753 1 456 . 1 1 40 40 LYS HG2 H 1 1.343 0.011 . 1 . . . . . . . . 5753 1 457 . 1 1 40 40 LYS HG3 H 1 1.476 0.008 . 1 . . . . . . . . 5753 1 458 . 1 1 40 40 LYS CD C 13 28.95 0.07 . 1 . . . . . . . . 5753 1 459 . 1 1 40 40 LYS HD2 H 1 1.550 0.011 . 1 . . . . . . . . 5753 1 460 . 1 1 40 40 LYS HD3 H 1 1.548 0.000 . 1 . . . . . . . . 5753 1 461 . 1 1 40 40 LYS CE C 13 41.86 0.07 . 1 . . . . . . . . 5753 1 462 . 1 1 40 40 LYS HE2 H 1 2.869 0.009 . 1 . . . . . . . . 5753 1 463 . 1 1 41 41 LYS H H 1 6.949 0.006 . 1 . . . . . . . . 5753 1 464 . 1 1 41 41 LYS N N 15 116.84 0.09 . 1 . . . . . . . . 5753 1 465 . 1 1 41 41 LYS CA C 13 54.59 0.07 . 1 . . . . . . . . 5753 1 466 . 1 1 41 41 LYS HA H 1 3.588 0.010 . 1 . . . . . . . . 5753 1 467 . 1 1 41 41 LYS C C 13 175.98 0.02 . 1 . . . . . . . . 5753 1 468 . 1 1 41 41 LYS CB C 13 30.52 0.09 . 1 . . . . . . . . 5753 1 469 . 1 1 41 41 LYS HB2 H 1 0.047 0.020 . 1 . . . . . . . . 5753 1 470 . 1 1 41 41 LYS HB3 H 1 0.531 0.017 . 1 . . . . . . . . 5753 1 471 . 1 1 41 41 LYS CG C 13 23.07 0.09 . 1 . . . . . . . . 5753 1 472 . 1 1 41 41 LYS HG2 H 1 0.070 0.010 . 1 . . . . . . . . 5753 1 473 . 1 1 41 41 LYS HG3 H 1 0.373 0.020 . 1 . . . . . . . . 5753 1 474 . 1 1 41 41 LYS CD C 13 26.93 0.12 . 1 . . . . . . . . 5753 1 475 . 1 1 41 41 LYS HD2 H 1 0.917 0.016 . 1 . . . . . . . . 5753 1 476 . 1 1 41 41 LYS HD3 H 1 0.935 0.006 . 1 . . . . . . . . 5753 1 477 . 1 1 41 41 LYS CE C 13 41.59 0.09 . 1 . . . . . . . . 5753 1 478 . 1 1 41 41 LYS HE2 H 1 2.419 0.009 . 1 . . . . . . . . 5753 1 479 . 1 1 41 41 LYS HE3 H 1 2.541 0.015 . 1 . . . . . . . . 5753 1 480 . 1 1 42 42 GLY H H 1 7.520 0.008 . 1 . . . . . . . . 5753 1 481 . 1 1 42 42 GLY N N 15 111.98 12.00 . 1 . . . . . . . . 5753 1 482 . 1 1 42 42 GLY CA C 13 45.29 0.11 . 1 . . . . . . . . 5753 1 483 . 1 1 42 42 GLY HA2 H 1 3.952 0.011 . 1 . . . . . . . . 5753 1 484 . 1 1 42 42 GLY C C 13 174.24 0.02 . 1 . . . . . . . . 5753 1 485 . 1 1 42 42 GLY HA3 H 1 3.630 0.036 . 1 . . . . . . . . 5753 1 486 . 1 1 43 43 TRP H H 1 7.658 0.008 . 1 . . . . . . . . 5753 1 487 . 1 1 43 43 TRP N N 15 120.04 0.03 . 1 . . . . . . . . 5753 1 488 . 1 1 43 43 TRP CA C 13 54.08 0.05 . 1 . . . . . . . . 5753 1 489 . 1 1 43 43 TRP HA H 1 5.517 0.017 . 1 . . . . . . . . 5753 1 490 . 1 1 43 43 TRP C C 13 175.62 0.00 . 1 . . . . . . . . 5753 1 491 . 1 1 43 43 TRP CB C 13 30.02 0.16 . 1 . . . . . . . . 5753 1 492 . 1 1 43 43 TRP HB2 H 1 2.798 0.015 . 1 . . . . . . . . 5753 1 493 . 1 1 43 43 TRP HB3 H 1 3.110 0.001 . 1 . . . . . . . . 5753 1 494 . 1 1 43 43 TRP HD1 H 1 6.957 0.011 . 1 . . . . . . . . 5753 1 495 . 1 1 43 43 TRP NE1 N 15 129.08 0.01 . 1 . . . . . . . . 5753 1 496 . 1 1 43 43 TRP HE1 H 1 10.043 0.002 . 1 . . . . . . . . 5753 1 497 . 1 1 43 43 TRP HE3 H 1 7.404 0.005 . 1 . . . . . . . . 5753 1 498 . 1 1 43 43 TRP HZ2 H 1 7.509 0.013 . 1 . . . . . . . . 5753 1 499 . 1 1 43 43 TRP HZ3 H 1 7.490 0.018 . 1 . . . . . . . . 5753 1 500 . 1 1 43 43 TRP HH2 H 1 7.202 0.011 . 1 . . . . . . . . 5753 1 501 . 1 1 44 44 ILE H H 1 8.000 0.011 . 1 . . . . . . . . 5753 1 502 . 1 1 44 44 ILE N N 15 120.51 0.04 . 1 . . . . . . . . 5753 1 503 . 1 1 44 44 ILE CA C 13 60.47 0.10 . 1 . . . . . . . . 5753 1 504 . 1 1 44 44 ILE HA H 1 4.127 0.010 . 1 . . . . . . . . 5753 1 505 . 1 1 44 44 ILE C C 13 175.30 0.03 . 1 . . . . . . . . 5753 1 506 . 1 1 44 44 ILE CB C 13 39.55 0.09 . 1 . . . . . . . . 5753 1 507 . 1 1 44 44 ILE HB H 1 1.654 0.009 . 1 . . . . . . . . 5753 1 508 . 1 1 44 44 ILE CG2 C 13 17.46 0.08 . 1 . . . . . . . . 5753 1 509 . 1 1 44 44 ILE HG21 H 1 0.824 0.012 . 1 . . . . . . . . 5753 1 510 . 1 1 44 44 ILE HG22 H 1 0.824 0.012 . 1 . . . . . . . . 5753 1 511 . 1 1 44 44 ILE HG23 H 1 0.824 0.012 . 1 . . . . . . . . 5753 1 512 . 1 1 44 44 ILE CG1 C 13 27.39 0.05 . 1 . . . . . . . . 5753 1 513 . 1 1 44 44 ILE HG12 H 1 1.034 0.006 . 1 . . . . . . . . 5753 1 514 . 1 1 44 44 ILE HG13 H 1 1.391 0.013 . 1 . . . . . . . . 5753 1 515 . 1 1 44 44 ILE CD1 C 13 13.03 0.03 . 1 . . . . . . . . 5753 1 516 . 1 1 44 44 ILE HD11 H 1 0.813 0.020 . 1 . . . . . . . . 5753 1 517 . 1 1 44 44 ILE HD12 H 1 0.813 0.020 . 1 . . . . . . . . 5753 1 518 . 1 1 44 44 ILE HD13 H 1 0.813 0.020 . 1 . . . . . . . . 5753 1 519 . 1 1 45 45 VAL H H 1 8.322 0.009 . 1 . . . . . . . . 5753 1 520 . 1 1 45 45 VAL N N 15 124.36 0.05 . 1 . . . . . . . . 5753 1 521 . 1 1 45 45 VAL CA C 13 61.55 0.13 . 1 . . . . . . . . 5753 1 522 . 1 1 45 45 VAL HA H 1 4.141 0.016 . 1 . . . . . . . . 5753 1 523 . 1 1 45 45 VAL C C 13 175.13 0.05 . 1 . . . . . . . . 5753 1 524 . 1 1 45 45 VAL CB C 13 33.13 0.07 . 1 . . . . . . . . 5753 1 525 . 1 1 45 45 VAL HB H 1 2.071 0.008 . 1 . . . . . . . . 5753 1 526 . 1 1 45 45 VAL CG1 C 13 21.28 0.00 . 1 . . . . . . . . 5753 1 527 . 1 1 45 45 VAL HG11 H 1 0.898 0.006 . 1 . . . . . . . . 5753 1 528 . 1 1 45 45 VAL HG12 H 1 0.898 0.006 . 1 . . . . . . . . 5753 1 529 . 1 1 45 45 VAL HG13 H 1 0.898 0.006 . 1 . . . . . . . . 5753 1 530 . 1 1 45 45 VAL CG2 C 13 20.73 0.03 . 1 . . . . . . . . 5753 1 531 . 1 1 45 45 VAL HG21 H 1 0.913 0.018 . 1 . . . . . . . . 5753 1 532 . 1 1 45 45 VAL HG22 H 1 0.913 0.018 . 1 . . . . . . . . 5753 1 533 . 1 1 45 45 VAL HG23 H 1 0.913 0.018 . 1 . . . . . . . . 5753 1 534 . 1 1 46 46 ASN H H 1 8.629 0.011 . 1 . . . . . . . . 5753 1 535 . 1 1 46 46 ASN N N 15 123.94 0.06 . 1 . . . . . . . . 5753 1 536 . 1 1 46 46 ASN CA C 13 52.82 0.06 . 1 . . . . . . . . 5753 1 537 . 1 1 46 46 ASN HA H 1 4.774 0.009 . 1 . . . . . . . . 5753 1 538 . 1 1 46 46 ASN C C 13 174.76 0.02 . 1 . . . . . . . . 5753 1 539 . 1 1 46 46 ASN CB C 13 39.18 0.15 . 1 . . . . . . . . 5753 1 540 . 1 1 46 46 ASN HB2 H 1 2.640 0.009 . 1 . . . . . . . . 5753 1 541 . 1 1 46 46 ASN HB3 H 1 2.769 0.013 . 1 . . . . . . . . 5753 1 542 . 1 1 46 46 ASN ND2 N 15 112.49 0.04 . 1 . . . . . . . . 5753 1 543 . 1 1 46 46 ASN HD22 H 1 6.781 0.007 . 1 . . . . . . . . 5753 1 544 . 1 1 46 46 ASN HD21 H 1 7.582 0.002 . 1 . . . . . . . . 5753 1 545 . 1 1 47 47 ILE H H 1 8.264 0.009 . 1 . . . . . . . . 5753 1 546 . 1 1 47 47 ILE N N 15 122.35 0.06 . 1 . . . . . . . . 5753 1 547 . 1 1 47 47 ILE CA C 13 61.01 0.08 . 1 . . . . . . . . 5753 1 548 . 1 1 47 47 ILE HA H 1 4.247 0.007 . 1 . . . . . . . . 5753 1 549 . 1 1 47 47 ILE C C 13 176.42 0.02 . 1 . . . . . . . . 5753 1 550 . 1 1 47 47 ILE CB C 13 38.61 0.05 . 1 . . . . . . . . 5753 1 551 . 1 1 47 47 ILE HB H 1 1.870 0.013 . 1 . . . . . . . . 5753 1 552 . 1 1 47 47 ILE CG2 C 13 17.68 0.07 . 1 . . . . . . . . 5753 1 553 . 1 1 47 47 ILE HG21 H 1 0.861 0.006 . 1 . . . . . . . . 5753 1 554 . 1 1 47 47 ILE HG22 H 1 0.861 0.006 . 1 . . . . . . . . 5753 1 555 . 1 1 47 47 ILE HG23 H 1 0.861 0.006 . 1 . . . . . . . . 5753 1 556 . 1 1 47 47 ILE CG1 C 13 27.38 0.42 . 1 . . . . . . . . 5753 1 557 . 1 1 47 47 ILE HG12 H 1 1.160 0.009 . 1 . . . . . . . . 5753 1 558 . 1 1 47 47 ILE HG13 H 1 1.400 0.005 . 1 . . . . . . . . 5753 1 559 . 1 1 47 47 ILE CD1 C 13 13.00 0.00 . 1 . . . . . . . . 5753 1 560 . 1 1 47 47 ILE HD11 H 1 0.812 0.017 . 1 . . . . . . . . 5753 1 561 . 1 1 47 47 ILE HD12 H 1 0.812 0.017 . 1 . . . . . . . . 5753 1 562 . 1 1 47 47 ILE HD13 H 1 0.812 0.017 . 1 . . . . . . . . 5753 1 563 . 1 1 48 48 THR H H 1 8.285 0.003 . 1 . . . . . . . . 5753 1 564 . 1 1 48 48 THR N N 15 118.34 0.05 . 1 . . . . . . . . 5753 1 565 . 1 1 48 48 THR CA C 13 61.99 0.17 . 1 . . . . . . . . 5753 1 566 . 1 1 48 48 THR HA H 1 4.322 0.007 . 1 . . . . . . . . 5753 1 567 . 1 1 48 48 THR C C 13 174.58 0.01 . 1 . . . . . . . . 5753 1 568 . 1 1 48 48 THR CB C 13 69.64 0.24 . 1 . . . . . . . . 5753 1 569 . 1 1 48 48 THR HB H 1 4.208 0.012 . 1 . . . . . . . . 5753 1 570 . 1 1 48 48 THR CG2 C 13 21.81 0.19 . 1 . . . . . . . . 5753 1 571 . 1 1 48 48 THR HG21 H 1 1.167 0.005 . 1 . . . . . . . . 5753 1 572 . 1 1 48 48 THR HG22 H 1 1.167 0.005 . 1 . . . . . . . . 5753 1 573 . 1 1 48 48 THR HG23 H 1 1.167 0.005 . 1 . . . . . . . . 5753 1 574 . 1 1 49 49 SER H H 1 8.244 0.008 . 1 . . . . . . . . 5753 1 575 . 1 1 49 49 SER N N 15 117.92 0.07 . 1 . . . . . . . . 5753 1 576 . 1 1 49 49 SER CA C 13 58.44 0.10 . 1 . . . . . . . . 5753 1 577 . 1 1 49 49 SER HA H 1 4.419 0.006 . 1 . . . . . . . . 5753 1 578 . 1 1 49 49 SER C C 13 174.51 0.02 . 1 . . . . . . . . 5753 1 579 . 1 1 49 49 SER CB C 13 63.78 0.11 . 1 . . . . . . . . 5753 1 580 . 1 1 49 49 SER HB2 H 1 3.835 0.015 . 1 . . . . . . . . 5753 1 581 . 1 1 49 49 SER HB3 H 1 3.856 0.001 . 1 . . . . . . . . 5753 1 582 . 1 1 50 50 GLN H H 1 8.373 0.007 . 1 . . . . . . . . 5753 1 583 . 1 1 50 50 GLN N N 15 122.41 0.09 . 1 . . . . . . . . 5753 1 584 . 1 1 50 50 GLN CA C 13 56.02 0.04 . 1 . . . . . . . . 5753 1 585 . 1 1 50 50 GLN HA H 1 4.334 0.006 . 1 . . . . . . . . 5753 1 586 . 1 1 50 50 GLN C C 13 176.03 0.01 . 1 . . . . . . . . 5753 1 587 . 1 1 50 50 GLN CB C 13 29.45 0.02 . 1 . . . . . . . . 5753 1 588 . 1 1 50 50 GLN HB2 H 1 2.069 0.007 . 1 . . . . . . . . 5753 1 589 . 1 1 50 50 GLN HB3 H 1 2.084 0.000 . 1 . . . . . . . . 5753 1 590 . 1 1 50 50 GLN CG C 13 33.73 0.02 . 1 . . . . . . . . 5753 1 591 . 1 1 50 50 GLN HG2 H 1 2.331 0.002 . 1 . . . . . . . . 5753 1 592 . 1 1 50 50 GLN NE2 N 15 112.32 0.01 . 1 . . . . . . . . 5753 1 593 . 1 1 50 50 GLN HE22 H 1 6.826 0.000 . 1 . . . . . . . . 5753 1 594 . 1 1 50 50 GLN HE21 H 1 7.498 0.000 . 1 . . . . . . . . 5753 1 595 . 1 1 51 51 VAL H H 1 8.090 0.003 . 1 . . . . . . . . 5753 1 596 . 1 1 51 51 VAL N N 15 121.11 0.02 . 1 . . . . . . . . 5753 1 597 . 1 1 51 51 VAL CA C 13 62.67 0.07 . 1 . . . . . . . . 5753 1 598 . 1 1 51 51 VAL HA H 1 4.045 0.011 . 1 . . . . . . . . 5753 1 599 . 1 1 51 51 VAL C C 13 176.25 0.03 . 1 . . . . . . . . 5753 1 600 . 1 1 51 51 VAL CB C 13 32.61 0.04 . 1 . . . . . . . . 5753 1 601 . 1 1 51 51 VAL HB H 1 2.027 0.007 . 1 . . . . . . . . 5753 1 602 . 1 1 51 51 VAL HG11 H 1 0.908 0.010 . 1 . . . . . . . . 5753 1 603 . 1 1 51 51 VAL HG12 H 1 0.908 0.010 . 1 . . . . . . . . 5753 1 604 . 1 1 51 51 VAL HG13 H 1 0.908 0.010 . 1 . . . . . . . . 5753 1 605 . 1 1 51 51 VAL CG2 C 13 20.92 0.01 . 1 . . . . . . . . 5753 1 606 . 1 1 51 51 VAL HG21 H 1 0.908 0.000 . 1 . . . . . . . . 5753 1 607 . 1 1 51 51 VAL HG22 H 1 0.908 0.000 . 1 . . . . . . . . 5753 1 608 . 1 1 51 51 VAL HG23 H 1 0.908 0.000 . 1 . . . . . . . . 5753 1 609 . 1 1 51 51 VAL CG1 C 13 20.95 0.19 . 1 . . . . . . . . 5753 1 610 . 1 1 52 52 GLN H H 1 8.459 0.006 . 1 . . . . . . . . 5753 1 611 . 1 1 52 52 GLN N N 15 124.14 0.07 . 1 . . . . . . . . 5753 1 612 . 1 1 52 52 GLN CA C 13 55.98 0.04 . 1 . . . . . . . . 5753 1 613 . 1 1 52 52 GLN HA H 1 4.373 0.011 . 1 . . . . . . . . 5753 1 614 . 1 1 52 52 GLN C C 13 176.20 0.02 . 1 . . . . . . . . 5753 1 615 . 1 1 52 52 GLN CB C 13 29.45 0.05 . 1 . . . . . . . . 5753 1 616 . 1 1 52 52 GLN HB2 H 1 1.965 0.015 . 1 . . . . . . . . 5753 1 617 . 1 1 52 52 GLN HB3 H 1 2.096 0.006 . 1 . . . . . . . . 5753 1 618 . 1 1 52 52 GLN CG C 13 33.79 0.12 . 1 . . . . . . . . 5753 1 619 . 1 1 52 52 GLN HG2 H 1 2.333 0.011 . 1 . . . . . . . . 5753 1 620 . 1 1 52 52 GLN NE2 N 15 112.33 0.04 . 1 . . . . . . . . 5753 1 621 . 1 1 52 52 GLN HE22 H 1 6.826 0.000 . 1 . . . . . . . . 5753 1 622 . 1 1 52 52 GLN HE21 H 1 7.498 0.000 . 1 . . . . . . . . 5753 1 623 . 1 1 53 53 THR H H 1 8.153 0.003 . 1 . . . . . . . . 5753 1 624 . 1 1 53 53 THR N N 15 115.69 0.10 . 1 . . . . . . . . 5753 1 625 . 1 1 53 53 THR CA C 13 62.26 0.07 . 1 . . . . . . . . 5753 1 626 . 1 1 53 53 THR HA H 1 4.256 0.006 . 1 . . . . . . . . 5753 1 627 . 1 1 53 53 THR C C 13 174.67 0.01 . 1 . . . . . . . . 5753 1 628 . 1 1 53 53 THR CB C 13 69.76 0.07 . 1 . . . . . . . . 5753 1 629 . 1 1 53 53 THR HB H 1 4.192 0.011 . 1 . . . . . . . . 5753 1 630 . 1 1 53 53 THR CG2 C 13 21.62 0.03 . 1 . . . . . . . . 5753 1 631 . 1 1 53 53 THR HG21 H 1 1.175 0.015 . 1 . . . . . . . . 5753 1 632 . 1 1 53 53 THR HG22 H 1 1.175 0.015 . 1 . . . . . . . . 5753 1 633 . 1 1 53 53 THR HG23 H 1 1.175 0.015 . 1 . . . . . . . . 5753 1 634 . 1 1 54 54 GLU H H 1 8.411 0.004 . 1 . . . . . . . . 5753 1 635 . 1 1 54 54 GLU N N 15 123.09 0.08 . 1 . . . . . . . . 5753 1 636 . 1 1 54 54 GLU CA C 13 56.84 0.05 . 1 . . . . . . . . 5753 1 637 . 1 1 54 54 GLU HA H 1 4.247 0.009 . 1 . . . . . . . . 5753 1 638 . 1 1 54 54 GLU C C 13 176.44 0.02 . 1 . . . . . . . . 5753 1 639 . 1 1 54 54 GLU CB C 13 30.11 0.12 . 1 . . . . . . . . 5753 1 640 . 1 1 54 54 GLU HB2 H 1 1.942 0.033 . 1 . . . . . . . . 5753 1 641 . 1 1 54 54 GLU HB3 H 1 2.021 0.009 . 1 . . . . . . . . 5753 1 642 . 1 1 54 54 GLU CG C 13 36.38 0.08 . 1 . . . . . . . . 5753 1 643 . 1 1 54 54 GLU HG2 H 1 2.238 0.006 . 1 . . . . . . . . 5753 1 644 . 1 1 55 55 ARG H H 1 8.277 0.002 . 1 . . . . . . . . 5753 1 645 . 1 1 55 55 ARG N N 15 121.56 0.08 . 1 . . . . . . . . 5753 1 646 . 1 1 55 55 ARG CA C 13 56.23 0.07 . 1 . . . . . . . . 5753 1 647 . 1 1 55 55 ARG HA H 1 4.275 0.003 . 1 . . . . . . . . 5753 1 648 . 1 1 55 55 ARG C C 13 175.99 0.00 . 1 . . . . . . . . 5753 1 649 . 1 1 55 55 ARG CB C 13 30.74 0.08 . 1 . . . . . . . . 5753 1 650 . 1 1 55 55 ARG HB2 H 1 1.729 0.008 . 1 . . . . . . . . 5753 1 651 . 1 1 55 55 ARG HB3 H 1 1.803 0.010 . 1 . . . . . . . . 5753 1 652 . 1 1 55 55 ARG CG C 13 27.15 0.00 . 1 . . . . . . . . 5753 1 653 . 1 1 55 55 ARG HG2 H 1 1.593 0.010 . 1 . . . . . . . . 5753 1 654 . 1 1 55 55 ARG CD C 13 42.55 0.00 . 1 . . . . . . . . 5753 1 655 . 1 1 55 55 ARG HD2 H 1 3.158 0.004 . 1 . . . . . . . . 5753 1 656 . 1 1 56 56 ASN H H 1 8.428 0.006 . 1 . . . . . . . . 5753 1 657 . 1 1 56 56 ASN N N 15 119.77 0.04 . 1 . . . . . . . . 5753 1 658 . 1 1 56 56 ASN CA C 13 53.29 0.06 . 1 . . . . . . . . 5753 1 659 . 1 1 56 56 ASN HA H 1 4.686 0.006 . 1 . . . . . . . . 5753 1 660 . 1 1 56 56 ASN C C 13 175.16 0.02 . 1 . . . . . . . . 5753 1 661 . 1 1 56 56 ASN CB C 13 38.88 0.20 . 1 . . . . . . . . 5753 1 662 . 1 1 56 56 ASN HB2 H 1 2.728 0.017 . 1 . . . . . . . . 5753 1 663 . 1 1 56 56 ASN HB3 H 1 2.804 0.009 . 1 . . . . . . . . 5753 1 664 . 1 1 57 57 ILE H H 1 8.010 0.007 . 1 . . . . . . . . 5753 1 665 . 1 1 57 57 ILE N N 15 120.55 0.03 . 1 . . . . . . . . 5753 1 666 . 1 1 57 57 ILE CA C 13 61.31 0.16 . 1 . . . . . . . . 5753 1 667 . 1 1 57 57 ILE HA H 1 4.132 0.005 . 1 . . . . . . . . 5753 1 668 . 1 1 57 57 ILE C C 13 175.80 0.02 . 1 . . . . . . . . 5753 1 669 . 1 1 57 57 ILE CB C 13 38.81 0.06 . 1 . . . . . . . . 5753 1 670 . 1 1 57 57 ILE HB H 1 1.849 0.007 . 1 . . . . . . . . 5753 1 671 . 1 1 57 57 ILE CG2 C 13 17.62 0.03 . 1 . . . . . . . . 5753 1 672 . 1 1 57 57 ILE HG21 H 1 0.849 0.008 . 1 . . . . . . . . 5753 1 673 . 1 1 57 57 ILE HG22 H 1 0.849 0.008 . 1 . . . . . . . . 5753 1 674 . 1 1 57 57 ILE HG23 H 1 0.849 0.008 . 1 . . . . . . . . 5753 1 675 . 1 1 57 57 ILE CG1 C 13 27.15 0.01 . 1 . . . . . . . . 5753 1 676 . 1 1 57 57 ILE HG12 H 1 1.128 0.008 . 1 . . . . . . . . 5753 1 677 . 1 1 57 57 ILE HG13 H 1 1.396 0.002 . 1 . . . . . . . . 5753 1 678 . 1 1 57 57 ILE CD1 C 13 13.04 0.07 . 1 . . . . . . . . 5753 1 679 . 1 1 57 57 ILE HD11 H 1 0.806 0.005 . 1 . . . . . . . . 5753 1 680 . 1 1 57 57 ILE HD12 H 1 0.806 0.005 . 1 . . . . . . . . 5753 1 681 . 1 1 57 57 ILE HD13 H 1 0.806 0.005 . 1 . . . . . . . . 5753 1 682 . 1 1 58 58 ASN H H 1 8.440 0.004 . 1 . . . . . . . . 5753 1 683 . 1 1 58 58 ASN N N 15 122.15 0.05 . 1 . . . . . . . . 5753 1 684 . 1 1 58 58 ASN CA C 13 53.31 0.04 . 1 . . . . . . . . 5753 1 685 . 1 1 58 58 ASN HA H 1 4.689 0.006 . 1 . . . . . . . . 5753 1 686 . 1 1 58 58 ASN C C 13 174.73 0.02 . 1 . . . . . . . . 5753 1 687 . 1 1 58 58 ASN CB C 13 38.95 0.00 . 1 . . . . . . . . 5753 1 688 . 1 1 58 58 ASN HB2 H 1 2.722 0.000 . 1 . . . . . . . . 5753 1 689 . 1 1 58 58 ASN HB3 H 1 2.807 0.000 . 1 . . . . . . . . 5753 1 690 . 1 1 59 59 ARG H H 1 8.180 0.004 . 1 . . . . . . . . 5753 1 691 . 1 1 59 59 ARG N N 15 122.25 0.02 . 1 . . . . . . . . 5753 1 692 . 1 1 59 59 ARG CA C 13 55.92 0.07 . 1 . . . . . . . . 5753 1 693 . 1 1 59 59 ARG HA H 1 4.312 0.013 . 1 . . . . . . . . 5753 1 694 . 1 1 59 59 ARG C C 13 174.79 0.03 . 1 . . . . . . . . 5753 1 695 . 1 1 59 59 ARG CB C 13 30.85 0.09 . 1 . . . . . . . . 5753 1 696 . 1 1 59 59 ARG HB2 H 1 1.710 0.006 . 1 . . . . . . . . 5753 1 697 . 1 1 59 59 ARG HB3 H 1 1.852 0.008 . 1 . . . . . . . . 5753 1 698 . 1 1 59 59 ARG CG C 13 27.00 0.16 . 1 . . . . . . . . 5753 1 699 . 1 1 59 59 ARG HG2 H 1 1.609 0.009 . 1 . . . . . . . . 5753 1 700 . 1 1 59 59 ARG CD C 13 43.19 0.08 . 1 . . . . . . . . 5753 1 701 . 1 1 59 59 ARG HD2 H 1 3.158 0.008 . 1 . . . . . . . . 5753 1 702 . 1 1 60 60 ALA H H 1 7.954 0.003 . 1 . . . . . . . . 5753 1 703 . 1 1 60 60 ALA N N 15 131.24 0.19 . 1 . . . . . . . . 5753 1 704 . 1 1 60 60 ALA CA C 13 51.44 13.49 . 1 . . . . . . . . 5753 1 705 . 1 1 60 60 ALA HA H 1 4.091 0.004 . 1 . . . . . . . . 5753 1 706 . 1 1 60 60 ALA C C 13 182.45 0.00 . 1 . . . . . . . . 5753 1 707 . 1 1 60 60 ALA CB C 13 20.22 0.08 . 1 . . . . . . . . 5753 1 708 . 1 1 60 60 ALA HB1 H 1 1.300 0.008 . 1 . . . . . . . . 5753 1 709 . 1 1 60 60 ALA HB2 H 1 1.300 0.008 . 1 . . . . . . . . 5753 1 710 . 1 1 60 60 ALA HB3 H 1 1.300 0.008 . 1 . . . . . . . . 5753 1 stop_ save_