data_17231 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17231 _Entry.Title ; Resonance assignments of ArsD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-01 _Entry.Accession_date 2010-10-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Jun Ye . . . 17231 2 Yanan He . . . 17231 3 Jack Skalicky . . . 17231 4 Barry Rosen . P. . 17231 5 Timothy Stemmler . L. . 17231 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17231 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 336 17231 '15N chemical shifts' 109 17231 '1H chemical shifts' 109 17231 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 2 . . 2011-03-24 2010-10-01 update BMRB 'update entry citation' 17231 1 . . 2010-11-15 2010-10-01 original author 'original release' 17231 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17231 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21063813 _Citation.Full_citation . _Citation.Title 'Resonance assignments and secondary structure prediction of the As(III) metallochaperone ArsD in solution.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _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 109 _Citation.Page_last 112 _Citation.Year 2011 _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 Jun Ye . . . 17231 1 2 Yanan He . . . 17231 1 3 Jack Skalicky . . . 17231 1 4 Barry Rosen . P. . 17231 1 5 Timothy Stemmler . L. . 17231 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID arsenic 17231 1 'ars operon' 17231 1 metallochaperone 17231 1 'NMR assignments' 17231 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17231 _Assembly.ID 1 _Assembly.Name 'ArsD homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'A homodimer of two ArsD polypeptides' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ArsD_1 1 $ArsD A . yes native no no . . . 17231 1 2 ArsD_2 1 $ArsD B . yes native no no . . . 17231 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ArsD _Entity.Sf_category entity _Entity.Sf_framecode ArsD _Entity.Entry_ID 17231 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ArsD _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 ; MKTLMVFDPAMCCSTGVCGT DVDQALVDFSTDVQWLKQCG VQIERFNLAQQPMSFVQNEK VKAFIEASGAEGLPLLLLDG ETVMAGRYPKRAELARWFGI PLDKVGLAPSGCCGGNTSHH HHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 3KGK . "Crystal Structure Of Arsd" . . . . . 87.90 110 97.25 97.25 4.40e-71 . . . . 17231 1 2 no PDB 3MWH . "The 1.4 Ang Crystal Structure Of The Arsd Arsenic Metallochaperone Provides Insights Into Its Interactions With The Arsa Atpase" . . . . . 87.90 110 100.00 100.00 2.88e-73 . . . . 17231 1 3 no DBJ BAB91570 . "arsenic metallochaperone [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 95.16 120 99.15 99.15 8.49e-80 . . . . 17231 1 4 no EMBL CSO49052 . "Arsenical resistance operon trans-acting repressor ArsD [Shigella sonnei]" . . . . . 95.16 120 99.15 99.15 8.49e-80 . . . . 17231 1 5 no GB AAA93060 . "ArsD [Escherichia coli]" . . . . . 95.16 120 100.00 100.00 1.43e-80 . . . . 17231 1 6 no GB AJE59284 . "ArsD [Escherichia coli]" . . . . . 95.16 120 99.15 99.15 8.49e-80 . . . . 17231 1 7 no GB KNW56142 . "transcriptional regulator [Salmonella enterica subsp. enterica serovar Typhimurium var. 5-]" . . . . . 95.16 120 99.15 99.15 8.49e-80 . . . . 17231 1 8 no REF NP_863362 . "hypothetical protein R64_p004 (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 95.16 120 99.15 99.15 8.49e-80 . . . . 17231 1 9 no REF WP_011117596 . "MULTISPECIES: arsenical resistance operon trans-acting repressor ArsD [Enterobacteriaceae]" . . . . . 95.16 120 99.15 99.15 8.49e-80 . . . . 17231 1 10 no REF WP_032488785 . "arsenical resistance operon trans-acting repressor ArsD [Escherichia coli]" . . . . . 95.16 120 100.00 100.00 1.43e-80 . . . . 17231 1 11 no REF YP_009074720 . "ArsD [Escherichia coli]" . . . . . 95.16 120 100.00 100.00 1.43e-80 . . . . 17231 1 12 no SP P46003 . "RecName: Full=Arsenical resistance operon trans-acting repressor ArsD [Escherichia coli]" . . . . . 95.16 120 100.00 100.00 1.43e-80 . . . . 17231 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 . 17231 1 2 . LYS . 17231 1 3 . THR . 17231 1 4 . LEU . 17231 1 5 . MET . 17231 1 6 . VAL . 17231 1 7 . PHE . 17231 1 8 . ASP . 17231 1 9 . PRO . 17231 1 10 . ALA . 17231 1 11 . MET . 17231 1 12 . CYS . 17231 1 13 . CYS . 17231 1 14 . SER . 17231 1 15 . THR . 17231 1 16 . GLY . 17231 1 17 . VAL . 17231 1 18 . CYS . 17231 1 19 . GLY . 17231 1 20 . THR . 17231 1 21 . ASP . 17231 1 22 . VAL . 17231 1 23 . ASP . 17231 1 24 . GLN . 17231 1 25 . ALA . 17231 1 26 . LEU . 17231 1 27 . VAL . 17231 1 28 . ASP . 17231 1 29 . PHE . 17231 1 30 . SER . 17231 1 31 . THR . 17231 1 32 . ASP . 17231 1 33 . VAL . 17231 1 34 . GLN . 17231 1 35 . TRP . 17231 1 36 . LEU . 17231 1 37 . LYS . 17231 1 38 . GLN . 17231 1 39 . CYS . 17231 1 40 . GLY . 17231 1 41 . VAL . 17231 1 42 . GLN . 17231 1 43 . ILE . 17231 1 44 . GLU . 17231 1 45 . ARG . 17231 1 46 . PHE . 17231 1 47 . ASN . 17231 1 48 . LEU . 17231 1 49 . ALA . 17231 1 50 . GLN . 17231 1 51 . GLN . 17231 1 52 . PRO . 17231 1 53 . MET . 17231 1 54 . SER . 17231 1 55 . PHE . 17231 1 56 . VAL . 17231 1 57 . GLN . 17231 1 58 . ASN . 17231 1 59 . GLU . 17231 1 60 . LYS . 17231 1 61 . VAL . 17231 1 62 . LYS . 17231 1 63 . ALA . 17231 1 64 . PHE . 17231 1 65 . ILE . 17231 1 66 . GLU . 17231 1 67 . ALA . 17231 1 68 . SER . 17231 1 69 . GLY . 17231 1 70 . ALA . 17231 1 71 . GLU . 17231 1 72 . GLY . 17231 1 73 . LEU . 17231 1 74 . PRO . 17231 1 75 . LEU . 17231 1 76 . LEU . 17231 1 77 . LEU . 17231 1 78 . LEU . 17231 1 79 . ASP . 17231 1 80 . GLY . 17231 1 81 . GLU . 17231 1 82 . THR . 17231 1 83 . VAL . 17231 1 84 . MET . 17231 1 85 . ALA . 17231 1 86 . GLY . 17231 1 87 . ARG . 17231 1 88 . TYR . 17231 1 89 . PRO . 17231 1 90 . LYS . 17231 1 91 . ARG . 17231 1 92 . ALA . 17231 1 93 . GLU . 17231 1 94 . LEU . 17231 1 95 . ALA . 17231 1 96 . ARG . 17231 1 97 . TRP . 17231 1 98 . PHE . 17231 1 99 . GLY . 17231 1 100 . ILE . 17231 1 101 . PRO . 17231 1 102 . LEU . 17231 1 103 . ASP . 17231 1 104 . LYS . 17231 1 105 . VAL . 17231 1 106 . GLY . 17231 1 107 . LEU . 17231 1 108 . ALA . 17231 1 109 . PRO . 17231 1 110 . SER . 17231 1 111 . GLY . 17231 1 112 . CYS . 17231 1 113 . CYS . 17231 1 114 . GLY . 17231 1 115 . GLY . 17231 1 116 . ASN . 17231 1 117 . THR . 17231 1 118 . SER . 17231 1 119 . HIS . 17231 1 120 . HIS . 17231 1 121 . HIS . 17231 1 122 . HIS . 17231 1 123 . HIS . 17231 1 124 . HIS . 17231 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 17231 1 . LYS 2 2 17231 1 . THR 3 3 17231 1 . LEU 4 4 17231 1 . MET 5 5 17231 1 . VAL 6 6 17231 1 . PHE 7 7 17231 1 . ASP 8 8 17231 1 . PRO 9 9 17231 1 . ALA 10 10 17231 1 . MET 11 11 17231 1 . CYS 12 12 17231 1 . CYS 13 13 17231 1 . SER 14 14 17231 1 . THR 15 15 17231 1 . GLY 16 16 17231 1 . VAL 17 17 17231 1 . CYS 18 18 17231 1 . GLY 19 19 17231 1 . THR 20 20 17231 1 . ASP 21 21 17231 1 . VAL 22 22 17231 1 . ASP 23 23 17231 1 . GLN 24 24 17231 1 . ALA 25 25 17231 1 . LEU 26 26 17231 1 . VAL 27 27 17231 1 . ASP 28 28 17231 1 . PHE 29 29 17231 1 . SER 30 30 17231 1 . THR 31 31 17231 1 . ASP 32 32 17231 1 . VAL 33 33 17231 1 . GLN 34 34 17231 1 . TRP 35 35 17231 1 . LEU 36 36 17231 1 . LYS 37 37 17231 1 . GLN 38 38 17231 1 . CYS 39 39 17231 1 . GLY 40 40 17231 1 . VAL 41 41 17231 1 . GLN 42 42 17231 1 . ILE 43 43 17231 1 . GLU 44 44 17231 1 . ARG 45 45 17231 1 . PHE 46 46 17231 1 . ASN 47 47 17231 1 . LEU 48 48 17231 1 . ALA 49 49 17231 1 . GLN 50 50 17231 1 . GLN 51 51 17231 1 . PRO 52 52 17231 1 . MET 53 53 17231 1 . SER 54 54 17231 1 . PHE 55 55 17231 1 . VAL 56 56 17231 1 . GLN 57 57 17231 1 . ASN 58 58 17231 1 . GLU 59 59 17231 1 . LYS 60 60 17231 1 . VAL 61 61 17231 1 . LYS 62 62 17231 1 . ALA 63 63 17231 1 . PHE 64 64 17231 1 . ILE 65 65 17231 1 . GLU 66 66 17231 1 . ALA 67 67 17231 1 . SER 68 68 17231 1 . GLY 69 69 17231 1 . ALA 70 70 17231 1 . GLU 71 71 17231 1 . GLY 72 72 17231 1 . LEU 73 73 17231 1 . PRO 74 74 17231 1 . LEU 75 75 17231 1 . LEU 76 76 17231 1 . LEU 77 77 17231 1 . LEU 78 78 17231 1 . ASP 79 79 17231 1 . GLY 80 80 17231 1 . GLU 81 81 17231 1 . THR 82 82 17231 1 . VAL 83 83 17231 1 . MET 84 84 17231 1 . ALA 85 85 17231 1 . GLY 86 86 17231 1 . ARG 87 87 17231 1 . TYR 88 88 17231 1 . PRO 89 89 17231 1 . LYS 90 90 17231 1 . ARG 91 91 17231 1 . ALA 92 92 17231 1 . GLU 93 93 17231 1 . LEU 94 94 17231 1 . ALA 95 95 17231 1 . ARG 96 96 17231 1 . TRP 97 97 17231 1 . PHE 98 98 17231 1 . GLY 99 99 17231 1 . ILE 100 100 17231 1 . PRO 101 101 17231 1 . LEU 102 102 17231 1 . ASP 103 103 17231 1 . LYS 104 104 17231 1 . VAL 105 105 17231 1 . GLY 106 106 17231 1 . LEU 107 107 17231 1 . ALA 108 108 17231 1 . PRO 109 109 17231 1 . SER 110 110 17231 1 . GLY 111 111 17231 1 . CYS 112 112 17231 1 . CYS 113 113 17231 1 . GLY 114 114 17231 1 . GLY 115 115 17231 1 . ASN 116 116 17231 1 . THR 117 117 17231 1 . SER 118 118 17231 1 . HIS 119 119 17231 1 . HIS 120 120 17231 1 . HIS 121 121 17231 1 . HIS 122 122 17231 1 . HIS 123 123 17231 1 . HIS 124 124 17231 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 17231 _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 $ArsD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17231 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 17231 _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 $ArsD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET28a-ArsD . . . . . . 17231 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17231 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ArsD '[U-98% 13C; U-98% 15N]' . . 1 $ArsD . . 1 . . mM . . . . 17231 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17231 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17231 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 17231 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17231 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17231 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17231 _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' 0.22 . M 17231 1 pH 6.0 . pH 17231 1 pressure 1 . atm 17231 1 temperature 293 . K 17231 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17231 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17231 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17231 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17231 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 720 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17231 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 720 . . . 17231 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 17231 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17231 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17231 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17231 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17231 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17231 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17231 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17231 1 2 '2D 1H-13C HSQC' . . . 17231 1 3 '3D HNCO' . . . 17231 1 4 '3D C(CO)NH' . . . 17231 1 5 '3D HNCA' . . . 17231 1 6 '3D HN(CO)CA' . . . 17231 1 7 '3D CBCA(CO)NH' . . . 17231 1 8 '3D HNCACB' . . . 17231 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 H H 1 8.03 0.03 . 1 . . . . 1 M HN . 17231 1 2 . 1 1 1 1 MET C C 13 174.80 0.30 . 1 . . . . 1 M CO . 17231 1 3 . 1 1 1 1 MET CA C 13 54.34 0.30 . 1 . . . . 1 M CA . 17231 1 4 . 1 1 1 1 MET CB C 13 32.47 0.30 . 1 . . . . 1 M CB . 17231 1 5 . 1 1 1 1 MET N N 15 120.50 0.20 . 1 . . . . 1 M N . 17231 1 6 . 1 1 2 2 LYS H H 1 8.72 0.03 . 1 . . . . 2 K HN . 17231 1 7 . 1 1 2 2 LYS C C 13 175.71 0.30 . 1 . . . . 2 K CO . 17231 1 8 . 1 1 2 2 LYS CA C 13 56.76 0.30 . 1 . . . . 2 K CA . 17231 1 9 . 1 1 2 2 LYS CB C 13 33.95 0.30 . 1 . . . . 2 K CB . 17231 1 10 . 1 1 2 2 LYS N N 15 125.30 0.20 . 1 . . . . 2 K N . 17231 1 11 . 1 1 3 3 THR H H 1 8.76 0.03 . 1 . . . . 3 T HN . 17231 1 12 . 1 1 3 3 THR C C 13 173.70 0.30 . 1 . . . . 3 T CO . 17231 1 13 . 1 1 3 3 THR CA C 13 61.10 0.30 . 1 . . . . 3 T CA . 17231 1 14 . 1 1 3 3 THR CB C 13 70.64 0.30 . 1 . . . . 3 T CB . 17231 1 15 . 1 1 3 3 THR N N 15 115.50 0.20 . 1 . . . . 3 T N . 17231 1 16 . 1 1 4 4 LEU H H 1 8.83 0.03 . 1 . . . . 4 L HN . 17231 1 17 . 1 1 4 4 LEU C C 13 174.61 0.30 . 1 . . . . 4 L CO . 17231 1 18 . 1 1 4 4 LEU CA C 13 53.00 0.30 . 1 . . . . 4 L CA . 17231 1 19 . 1 1 4 4 LEU CB C 13 45.01 0.30 . 1 . . . . 4 L CB . 17231 1 20 . 1 1 4 4 LEU N N 15 128.00 0.20 . 1 . . . . 4 L N . 17231 1 21 . 1 1 5 5 MET H H 1 9.28 0.03 . 1 . . . . 5 M HN . 17231 1 22 . 1 1 5 5 MET C C 13 174.07 0.30 . 1 . . . . 5 M CO . 17231 1 23 . 1 1 5 5 MET CA C 13 54.34 0.30 . 1 . . . . 5 M CA . 17231 1 24 . 1 1 5 5 MET CB C 13 35.97 0.30 . 1 . . . . 5 M CB . 17231 1 25 . 1 1 5 5 MET N N 15 126.50 0.20 . 1 . . . . 5 M N . 17231 1 26 . 1 1 6 6 VAL H H 1 8.93 0.03 . 1 . . . . 6 V HN . 17231 1 27 . 1 1 6 6 VAL C C 13 172.87 0.30 . 1 . . . . 6 V CO . 17231 1 28 . 1 1 6 6 VAL CA C 13 60.79 0.30 . 1 . . . . 6 V CA . 17231 1 29 . 1 1 6 6 VAL CB C 13 33.60 0.30 . 1 . . . . 6 V CB . 17231 1 30 . 1 1 6 6 VAL N N 15 123.80 0.20 . 1 . . . . 6 V N . 17231 1 31 . 1 1 7 7 PHE H H 1 9.17 0.03 . 1 . . . . 7 F HN . 17231 1 32 . 1 1 7 7 PHE C C 13 174.60 0.30 . 1 . . . . 7 F CO . 17231 1 33 . 1 1 7 7 PHE CA C 13 56.98 0.30 . 1 . . . . 7 F CA . 17231 1 34 . 1 1 7 7 PHE CB C 13 37.04 0.30 . 1 . . . . 7 F CB . 17231 1 35 . 1 1 7 7 PHE N N 15 127.30 0.20 . 1 . . . . 7 F N . 17231 1 36 . 1 1 8 8 ASP H H 1 9.57 0.03 . 1 . . . . 8 D HN . 17231 1 37 . 1 1 8 8 ASP C C 13 174.35 0.30 . 1 . . . . 8 D CO . 17231 1 38 . 1 1 8 8 ASP CA C 13 53.57 0.30 . 1 . . . . 8 D CA . 17231 1 39 . 1 1 8 8 ASP CB C 13 43.38 0.30 . 1 . . . . 8 D CB . 17231 1 40 . 1 1 8 8 ASP N N 15 124.60 0.20 . 1 . . . . 8 D N . 17231 1 41 . 1 1 9 9 PRO C C 13 175.40 0.30 . 1 . . . . 9 P CO . 17231 1 42 . 1 1 9 9 PRO CA C 13 61.69 0.30 . 1 . . . . 9 P CA . 17231 1 43 . 1 1 9 9 PRO CB C 13 31.92 0.30 . 1 . . . . 9 P CB . 17231 1 44 . 1 1 10 10 ALA H H 1 8.32 0.03 . 1 . . . . 10 A HN . 17231 1 45 . 1 1 10 10 ALA C C 13 178.30 0.30 . 1 . . . . 10 A CO . 17231 1 46 . 1 1 10 10 ALA CA C 13 52.82 0.30 . 1 . . . . 10 A CA . 17231 1 47 . 1 1 10 10 ALA CB C 13 18.35 0.30 . 1 . . . . 10 A CB . 17231 1 48 . 1 1 10 10 ALA N N 15 121.00 0.20 . 1 . . . . 10 A N . 17231 1 49 . 1 1 11 11 MET H H 1 8.17 0.03 . 1 . . . . 11 M HN . 17231 1 50 . 1 1 11 11 MET C C 13 175.93 0.30 . 1 . . . . 11 M CO . 17231 1 51 . 1 1 11 11 MET CA C 13 55.19 0.30 . 1 . . . . 11 M CA . 17231 1 52 . 1 1 11 11 MET CB C 13 32.15 0.30 . 1 . . . . 11 M CB . 17231 1 53 . 1 1 11 11 MET N N 15 118.80 0.20 . 1 . . . . 11 M N . 17231 1 54 . 1 1 12 12 CYS H H 1 8.34 0.03 . 1 . . . . 12 C HN . 17231 1 55 . 1 1 12 12 CYS C C 13 174.35 0.30 . 1 . . . . 12 C CO . 17231 1 56 . 1 1 12 12 CYS CA C 13 58.46 0.30 . 1 . . . . 12 C CA . 17231 1 57 . 1 1 12 12 CYS CB C 13 27.36 0.30 . 1 . . . . 12 C CB . 17231 1 58 . 1 1 12 12 CYS N N 15 120.70 0.20 . 1 . . . . 12 C N . 17231 1 59 . 1 1 13 13 CYS H H 1 8.32 0.03 . 1 . . . . 13 C HN . 17231 1 60 . 1 1 13 13 CYS C C 13 174.71 0.30 . 1 . . . . 13 C CO . 17231 1 61 . 1 1 13 13 CYS CA C 13 58.20 0.30 . 1 . . . . 13 C CA . 17231 1 62 . 1 1 13 13 CYS CB C 13 27.47 0.30 . 1 . . . . 13 C CB . 17231 1 63 . 1 1 13 13 CYS N N 15 121.70 0.20 . 1 . . . . 13 C N . 17231 1 64 . 1 1 14 14 SER H H 1 8.41 0.03 . 1 . . . . 14 S HN . 17231 1 65 . 1 1 14 14 SER C C 13 174.80 0.30 . 1 . . . . 14 S CO . 17231 1 66 . 1 1 14 14 SER CA C 13 58.43 0.30 . 1 . . . . 14 S CA . 17231 1 67 . 1 1 14 14 SER CB C 13 63.01 0.30 . 1 . . . . 14 S CB . 17231 1 68 . 1 1 14 14 SER N N 15 118.90 0.20 . 1 . . . . 14 S N . 17231 1 69 . 1 1 15 15 THR H H 1 8.05 0.03 . 1 . . . . 15 T HN . 17231 1 70 . 1 1 15 15 THR C C 13 175.18 0.30 . 1 . . . . 15 T CO . 17231 1 71 . 1 1 15 15 THR CA C 13 61.65 0.30 . 1 . . . . 15 T CA . 17231 1 72 . 1 1 15 15 THR CB C 13 69.16 0.30 . 1 . . . . 15 T CB . 17231 1 73 . 1 1 15 15 THR N N 15 114.90 0.20 . 1 . . . . 15 T N . 17231 1 74 . 1 1 16 16 GLY H H 1 8.25 0.03 . 1 . . . . 16 G HN . 17231 1 75 . 1 1 16 16 GLY C C 13 174.06 0.30 . 1 . . . . 16 G CO . 17231 1 76 . 1 1 16 16 GLY CA C 13 45.00 0.30 . 1 . . . . 16 G CA . 17231 1 77 . 1 1 16 16 GLY N N 15 111.30 0.20 . 1 . . . . 16 G N . 17231 1 78 . 1 1 17 17 VAL H H 1 7.90 0.03 . 1 . . . . 17 V HN . 17231 1 79 . 1 1 17 17 VAL C C 13 176.30 0.30 . 1 . . . . 17 V CO . 17231 1 80 . 1 1 17 17 VAL CA C 13 61.99 0.30 . 1 . . . . 17 V CA . 17231 1 81 . 1 1 17 17 VAL CB C 13 31.75 0.30 . 1 . . . . 17 V CB . 17231 1 82 . 1 1 17 17 VAL N N 15 119.50 0.20 . 1 . . . . 17 V N . 17231 1 83 . 1 1 18 18 CYS H H 1 8.47 0.03 . 1 . . . . 18 C HN . 17231 1 84 . 1 1 18 18 CYS C C 13 175.10 0.30 . 1 . . . . 18 C CO . 17231 1 85 . 1 1 18 18 CYS CA C 13 58.39 0.30 . 1 . . . . 18 C CA . 17231 1 86 . 1 1 18 18 CYS CB C 13 27.50 0.30 . 1 . . . . 18 C CB . 17231 1 87 . 1 1 18 18 CYS N N 15 122.70 0.20 . 1 . . . . 18 C N . 17231 1 88 . 1 1 19 19 GLY H H 1 8.47 0.03 . 1 . . . . 19 G HN . 17231 1 89 . 1 1 19 19 GLY C C 13 174.37 0.30 . 1 . . . . 19 G CO . 17231 1 90 . 1 1 19 19 GLY CA C 13 45.14 0.30 . 1 . . . . 19 G CA . 17231 1 91 . 1 1 19 19 GLY N N 15 112.00 0.20 . 1 . . . . 19 G N . 17231 1 92 . 1 1 20 20 THR H H 1 8.04 0.03 . 1 . . . . 20 T HN . 17231 1 93 . 1 1 20 20 THR C C 13 174.60 0.30 . 1 . . . . 20 T CO . 17231 1 94 . 1 1 20 20 THR CA C 13 61.62 0.30 . 1 . . . . 20 T CA . 17231 1 95 . 1 1 20 20 THR CB C 13 69.38 0.30 . 1 . . . . 20 T CB . 17231 1 96 . 1 1 20 20 THR N N 15 113.30 0.20 . 1 . . . . 20 T N . 17231 1 97 . 1 1 21 21 ASP H H 1 8.38 0.03 . 1 . . . . 21 D HN . 17231 1 98 . 1 1 21 21 ASP C C 13 176.36 0.30 . 1 . . . . 21 D CO . 17231 1 99 . 1 1 21 21 ASP CA C 13 54.42 0.30 . 1 . . . . 21 D CA . 17231 1 100 . 1 1 21 21 ASP CB C 13 40.20 0.30 . 1 . . . . 21 D CB . 17231 1 101 . 1 1 21 21 ASP N N 15 122.50 0.20 . 1 . . . . 21 D N . 17231 1 102 . 1 1 22 22 VAL H H 1 7.89 0.03 . 1 . . . . 22 V HN . 17231 1 103 . 1 1 22 22 VAL C C 13 175.90 0.30 . 1 . . . . 22 V CO . 17231 1 104 . 1 1 22 22 VAL CA C 13 62.30 0.30 . 1 . . . . 22 V CA . 17231 1 105 . 1 1 22 22 VAL CB C 13 32.03 0.30 . 1 . . . . 22 V CB . 17231 1 106 . 1 1 22 22 VAL N N 15 120.70 0.20 . 1 . . . . 22 V N . 17231 1 107 . 1 1 23 23 ASP H H 1 8.20 0.03 . 1 . . . . 23 D HN . 17231 1 108 . 1 1 23 23 ASP C C 13 177.30 0.30 . 1 . . . . 23 D CO . 17231 1 109 . 1 1 23 23 ASP CA C 13 54.45 0.30 . 1 . . . . 23 D CA . 17231 1 110 . 1 1 23 23 ASP CB C 13 40.83 0.30 . 1 . . . . 23 D CB . 17231 1 111 . 1 1 23 23 ASP N N 15 124.50 0.20 . 1 . . . . 23 D N . 17231 1 112 . 1 1 24 24 GLN H H 1 8.56 0.03 . 1 . . . . 24 Q HN . 17231 1 113 . 1 1 24 24 GLN C C 13 177.15 0.30 . 1 . . . . 24 Q CO . 17231 1 114 . 1 1 24 24 GLN CA C 13 57.59 0.30 . 1 . . . . 24 Q CA . 17231 1 115 . 1 1 24 24 GLN CB C 13 27.70 0.30 . 1 . . . . 24 Q CB . 17231 1 116 . 1 1 24 24 GLN N N 15 124.70 0.20 . 1 . . . . 24 Q N . 17231 1 117 . 1 1 25 25 ALA H H 1 8.32 0.03 . 1 . . . . 25 A HN . 17231 1 118 . 1 1 25 25 ALA C C 13 181.21 0.30 . 1 . . . . 25 A CO . 17231 1 119 . 1 1 25 25 ALA CA C 13 54.54 0.30 . 1 . . . . 25 A CA . 17231 1 120 . 1 1 25 25 ALA CB C 13 17.46 0.30 . 1 . . . . 25 A CB . 17231 1 121 . 1 1 25 25 ALA N N 15 120.70 0.20 . 1 . . . . 25 A N . 17231 1 122 . 1 1 26 26 LEU H H 1 7.62 0.03 . 1 . . . . 26 L HN . 17231 1 123 . 1 1 26 26 LEU C C 13 180.17 0.30 . 1 . . . . 26 L CO . 17231 1 124 . 1 1 26 26 LEU CA C 13 57.38 0.30 . 1 . . . . 26 L CA . 17231 1 125 . 1 1 26 26 LEU CB C 13 40.73 0.30 . 1 . . . . 26 L CB . 17231 1 126 . 1 1 26 26 LEU N N 15 119.70 0.20 . 1 . . . . 26 L N . 17231 1 127 . 1 1 27 27 VAL H H 1 7.60 0.03 . 1 . . . . 27 V HN . 17231 1 128 . 1 1 27 27 VAL C C 13 179.32 0.30 . 1 . . . . 27 V CO . 17231 1 129 . 1 1 27 27 VAL CA C 13 65.72 0.30 . 1 . . . . 27 V CA . 17231 1 130 . 1 1 27 27 VAL CB C 13 30.92 0.30 . 1 . . . . 27 V CB . 17231 1 131 . 1 1 27 27 VAL N N 15 123.40 0.20 . 1 . . . . 27 V N . 17231 1 132 . 1 1 28 28 ASP H H 1 8.73 0.03 . 1 . . . . 28 D HN . 17231 1 133 . 1 1 28 28 ASP C C 13 177.93 0.30 . 1 . . . . 28 D CO . 17231 1 134 . 1 1 28 28 ASP CA C 13 56.88 0.30 . 1 . . . . 28 D CA . 17231 1 135 . 1 1 28 28 ASP CB C 13 39.05 0.30 . 1 . . . . 28 D CB . 17231 1 136 . 1 1 28 28 ASP N N 15 121.90 0.20 . 1 . . . . 28 D N . 17231 1 137 . 1 1 29 29 PHE H H 1 7.92 0.03 . 1 . . . . 29 F HN . 17231 1 138 . 1 1 29 29 PHE C C 13 177.20 0.30 . 1 . . . . 29 F CO . 17231 1 139 . 1 1 29 29 PHE CA C 13 61.05 0.30 . 1 . . . . 29 F CA . 17231 1 140 . 1 1 29 29 PHE CB C 13 37.88 0.30 . 1 . . . . 29 F CB . 17231 1 141 . 1 1 29 29 PHE N N 15 120.20 0.20 . 1 . . . . 29 F N . 17231 1 142 . 1 1 30 30 SER H H 1 7.98 0.03 . 1 . . . . 30 S HN . 17231 1 143 . 1 1 30 30 SER C C 13 174.90 0.30 . 1 . . . . 30 S CO . 17231 1 144 . 1 1 30 30 SER CA C 13 61.71 0.30 . 1 . . . . 30 S CA . 17231 1 145 . 1 1 30 30 SER CB C 13 69.22 0.30 . 1 . . . . 30 S CB . 17231 1 146 . 1 1 30 30 SER N N 15 114.80 0.20 . 1 . . . . 30 S N . 17231 1 147 . 1 1 31 31 THR H H 1 8.02 0.03 . 1 . . . . 31 T HN . 17231 1 148 . 1 1 31 31 THR C C 13 181.94 0.30 . 1 . . . . 31 T CO . 17231 1 149 . 1 1 31 31 THR CA C 13 65.89 0.30 . 1 . . . . 31 T CA . 17231 1 150 . 1 1 31 31 THR CB C 13 67.78 0.30 . 1 . . . . 31 T CB . 17231 1 151 . 1 1 31 31 THR N N 15 120.70 0.20 . 1 . . . . 31 T N . 17231 1 152 . 1 1 32 32 ASP H H 1 8.45 0.03 . 1 . . . . 32 D HN . 17231 1 153 . 1 1 32 32 ASP C C 13 181.94 0.30 . 1 . . . . 32 D CO . 17231 1 154 . 1 1 32 32 ASP CA C 13 57.84 0.30 . 1 . . . . 32 D CA . 17231 1 155 . 1 1 32 32 ASP CB C 13 39.17 0.30 . 1 . . . . 32 D CB . 17231 1 156 . 1 1 32 32 ASP N N 15 126.70 0.20 . 1 . . . . 32 D N . 17231 1 157 . 1 1 33 33 VAL H H 1 8.59 0.03 . 1 . . . . 33 V HN . 17231 1 158 . 1 1 33 33 VAL C C 13 177.94 0.30 . 1 . . . . 33 V CO . 17231 1 159 . 1 1 33 33 VAL CA C 13 66.33 0.30 . 1 . . . . 33 V CA . 17231 1 160 . 1 1 33 33 VAL CB C 13 30.31 0.30 . 1 . . . . 33 V CB . 17231 1 161 . 1 1 33 33 VAL N N 15 122.20 0.20 . 1 . . . . 33 V N . 17231 1 162 . 1 1 34 34 GLN H H 1 7.38 0.03 . 1 . . . . 34 Q HN . 17231 1 163 . 1 1 34 34 GLN C C 13 178.50 0.30 . 1 . . . . 34 Q CO . 17231 1 164 . 1 1 34 34 GLN CA C 13 58.43 0.30 . 1 . . . . 34 Q CA . 17231 1 165 . 1 1 34 34 GLN CB C 13 27.17 0.30 . 1 . . . . 34 Q CB . 17231 1 166 . 1 1 34 34 GLN N N 15 119.40 0.20 . 1 . . . . 34 Q N . 17231 1 167 . 1 1 35 35 TRP H H 1 7.78 0.03 . 1 . . . . 35 W HN . 17231 1 168 . 1 1 35 35 TRP C C 13 177.93 0.30 . 1 . . . . 35 W CO . 17231 1 169 . 1 1 35 35 TRP CA C 13 60.60 0.30 . 1 . . . . 35 W CA . 17231 1 170 . 1 1 35 35 TRP CB C 13 27.08 0.30 . 1 . . . . 35 W CB . 17231 1 171 . 1 1 35 35 TRP N N 15 122.70 0.20 . 1 . . . . 35 W N . 17231 1 172 . 1 1 36 36 LEU H H 1 8.45 0.03 . 1 . . . . 36 L HN . 17231 1 173 . 1 1 36 36 LEU C C 13 179.72 0.30 . 1 . . . . 36 L CO . 17231 1 174 . 1 1 36 36 LEU CA C 13 57.12 0.30 . 1 . . . . 36 L CA . 17231 1 175 . 1 1 36 36 LEU CB C 13 40.35 0.30 . 1 . . . . 36 L CB . 17231 1 176 . 1 1 36 36 LEU N N 15 121.10 0.20 . 1 . . . . 36 L N . 17231 1 177 . 1 1 37 37 LYS H H 1 8.12 0.03 . 1 . . . . 37 K HN . 17231 1 178 . 1 1 37 37 LYS C C 13 181.53 0.30 . 1 . . . . 37 K CO . 17231 1 179 . 1 1 37 37 LYS CA C 13 59.19 0.30 . 1 . . . . 37 K CA . 17231 1 180 . 1 1 37 37 LYS CB C 13 31.03 0.30 . 1 . . . . 37 K CB . 17231 1 181 . 1 1 37 37 LYS N N 15 120.20 0.20 . 1 . . . . 37 K N . 17231 1 182 . 1 1 38 38 GLN H H 1 7.73 0.03 . 1 . . . . 38 Q HN . 17231 1 183 . 1 1 38 38 GLN C C 13 177.75 0.30 . 1 . . . . 38 Q CO . 17231 1 184 . 1 1 38 38 GLN CA C 13 57.80 0.30 . 1 . . . . 38 Q CA . 17231 1 185 . 1 1 38 38 GLN CB C 13 27.25 0.30 . 1 . . . . 38 Q CB . 17231 1 186 . 1 1 38 38 GLN N N 15 121.20 0.20 . 1 . . . . 38 Q N . 17231 1 187 . 1 1 39 39 CYS H H 1 7.32 0.03 . 1 . . . . 39 C HN . 17231 1 188 . 1 1 39 39 CYS C C 13 174.26 0.30 . 1 . . . . 39 C CO . 17231 1 189 . 1 1 39 39 CYS CA C 13 59.70 0.30 . 1 . . . . 39 C CA . 17231 1 190 . 1 1 39 39 CYS CB C 13 26.36 0.30 . 1 . . . . 39 C CB . 17231 1 191 . 1 1 39 39 CYS N N 15 116.50 0.20 . 1 . . . . 39 C N . 17231 1 192 . 1 1 40 40 GLY H H 1 7.56 0.03 . 1 . . . . 40 G HN . 17231 1 193 . 1 1 40 40 GLY C C 13 173.77 0.30 . 1 . . . . 40 G CO . 17231 1 194 . 1 1 40 40 GLY CA C 13 44.80 0.30 . 1 . . . . 40 G CA . 17231 1 195 . 1 1 40 40 GLY N N 15 107.10 0.20 . 1 . . . . 40 G N . 17231 1 196 . 1 1 41 41 VAL H H 1 7.34 0.03 . 1 . . . . 41 V HN . 17231 1 197 . 1 1 41 41 VAL C C 13 174.98 0.30 . 1 . . . . 41 V CO . 17231 1 198 . 1 1 41 41 VAL CA C 13 61.48 0.30 . 1 . . . . 41 V CA . 17231 1 199 . 1 1 41 41 VAL CB C 13 31.72 0.30 . 1 . . . . 41 V CB . 17231 1 200 . 1 1 41 41 VAL N N 15 122.00 0.20 . 1 . . . . 41 V N . 17231 1 201 . 1 1 42 42 GLN H H 1 8.61 0.03 . 1 . . . . 42 Q HN . 17231 1 202 . 1 1 42 42 GLN C C 13 173.90 0.30 . 1 . . . . 42 Q CO . 17231 1 203 . 1 1 42 42 GLN CA C 13 54.63 0.30 . 1 . . . . 42 Q CA . 17231 1 204 . 1 1 42 42 GLN CB C 13 34.99 0.30 . 1 . . . . 42 Q CB . 17231 1 205 . 1 1 42 42 GLN N N 15 127.20 0.20 . 1 . . . . 42 Q N . 17231 1 206 . 1 1 43 43 ILE H H 1 7.97 0.03 . 1 . . . . 43 I HN . 17231 1 207 . 1 1 43 43 ILE C C 13 174.71 0.30 . 1 . . . . 43 I CO . 17231 1 208 . 1 1 43 43 ILE CA C 13 58.98 0.30 . 1 . . . . 43 I CA . 17231 1 209 . 1 1 43 43 ILE CB C 13 39.88 0.30 . 1 . . . . 43 I CB . 17231 1 210 . 1 1 43 43 ILE N N 15 123.90 0.20 . 1 . . . . 43 I N . 17231 1 211 . 1 1 44 44 GLU H H 1 8.37 0.03 . 1 . . . . 44 E HN . 17231 1 212 . 1 1 44 44 GLU C C 13 173.93 0.30 . 1 . . . . 44 E CO . 17231 1 213 . 1 1 44 44 GLU CA C 13 54.38 0.30 . 1 . . . . 44 E CA . 17231 1 214 . 1 1 44 44 GLU CB C 13 32.71 0.30 . 1 . . . . 44 E CB . 17231 1 215 . 1 1 44 44 GLU N N 15 126.00 0.20 . 1 . . . . 44 E N . 17231 1 216 . 1 1 45 45 ARG H H 1 8.02 0.03 . 1 . . . . 45 R HN . 17231 1 217 . 1 1 45 45 ARG C C 13 174.78 0.30 . 1 . . . . 45 R CO . 17231 1 218 . 1 1 45 45 ARG CA C 13 53.85 0.30 . 1 . . . . 45 R CA . 17231 1 219 . 1 1 45 45 ARG CB C 13 32.24 0.30 . 1 . . . . 45 R CB . 17231 1 220 . 1 1 45 45 ARG N N 15 120.50 0.20 . 1 . . . . 45 R N . 17231 1 221 . 1 1 46 46 PHE H H 1 8.85 0.03 . 1 . . . . 46 F HN . 17231 1 222 . 1 1 46 46 PHE C C 13 173.98 0.30 . 1 . . . . 46 F CO . 17231 1 223 . 1 1 46 46 PHE CA C 13 55.79 0.30 . 1 . . . . 46 F CA . 17231 1 224 . 1 1 46 46 PHE CB C 13 42.41 0.30 . 1 . . . . 46 F CB . 17231 1 225 . 1 1 46 46 PHE N N 15 121.70 0.20 . 1 . . . . 46 F N . 17231 1 226 . 1 1 47 47 ASN H H 1 9.34 0.03 . 1 . . . . 47 N HN . 17231 1 227 . 1 1 47 47 ASN C C 13 175.65 0.30 . 1 . . . . 47 N CO . 17231 1 228 . 1 1 47 47 ASN CA C 13 52.50 0.30 . 1 . . . . 47 N CA . 17231 1 229 . 1 1 47 47 ASN CB C 13 42.00 0.30 . 1 . . . . 47 N CB . 17231 1 230 . 1 1 47 47 ASN N N 15 120.00 0.20 . 1 . . . . 47 N N . 17231 1 231 . 1 1 48 48 LEU H H 1 8.07 0.03 . 1 . . . . 48 L HN . 17231 1 232 . 1 1 48 48 LEU C C 13 176.60 0.30 . 1 . . . . 48 L CO . 17231 1 233 . 1 1 48 48 LEU CA C 13 57.41 0.30 . 1 . . . . 48 L CA . 17231 1 234 . 1 1 48 48 LEU CB C 13 41.77 0.30 . 1 . . . . 48 L CB . 17231 1 235 . 1 1 48 48 LEU N N 15 125.80 0.20 . 1 . . . . 48 L N . 17231 1 236 . 1 1 49 49 ALA H H 1 7.80 0.03 . 1 . . . . 49 A HN . 17231 1 237 . 1 1 49 49 ALA C C 13 179.37 0.30 . 1 . . . . 49 A CO . 17231 1 238 . 1 1 49 49 ALA CA C 13 53.54 0.30 . 1 . . . . 49 A CA . 17231 1 239 . 1 1 49 49 ALA CB C 13 18.48 0.30 . 1 . . . . 49 A CB . 17231 1 240 . 1 1 49 49 ALA N N 15 117.20 0.20 . 1 . . . . 49 A N . 17231 1 241 . 1 1 50 50 GLN H H 1 7.77 0.03 . 1 . . . . 50 Q HN . 17231 1 242 . 1 1 50 50 GLN C C 13 176.53 0.30 . 1 . . . . 50 Q CO . 17231 1 243 . 1 1 50 50 GLN CA C 13 56.44 0.30 . 1 . . . . 50 Q CA . 17231 1 244 . 1 1 50 50 GLN CB C 13 30.14 0.30 . 1 . . . . 50 Q CB . 17231 1 245 . 1 1 50 50 GLN N N 15 115.10 0.20 . 1 . . . . 50 Q N . 17231 1 246 . 1 1 51 51 GLN H H 1 8.57 0.03 . 1 . . . . 51 Q HN . 17231 1 247 . 1 1 51 51 GLN C C 13 174.10 0.30 . 1 . . . . 51 Q CO . 17231 1 248 . 1 1 51 51 GLN CA C 13 54.63 0.30 . 1 . . . . 51 Q CA . 17231 1 249 . 1 1 51 51 GLN CB C 13 27.69 0.30 . 1 . . . . 51 Q CB . 17231 1 250 . 1 1 51 51 GLN N N 15 118.90 0.20 . 1 . . . . 51 Q N . 17231 1 251 . 1 1 52 52 PRO C C 13 181.01 0.30 . 1 . . . . 52 P CO . 17231 1 252 . 1 1 52 52 PRO CA C 13 65.61 0.30 . 1 . . . . 52 P CA . 17231 1 253 . 1 1 52 52 PRO CB C 13 30.42 0.30 . 1 . . . . 52 P CB . 17231 1 254 . 1 1 53 53 MET H H 1 8.93 0.03 . 1 . . . . 53 M HN . 17231 1 255 . 1 1 53 53 MET C C 13 179.49 0.30 . 1 . . . . 53 M CO . 17231 1 256 . 1 1 53 53 MET CA C 13 56.95 0.30 . 1 . . . . 53 M CA . 17231 1 257 . 1 1 53 53 MET CB C 13 29.84 0.30 . 1 . . . . 53 M CB . 17231 1 258 . 1 1 53 53 MET N N 15 116.90 0.20 . 1 . . . . 53 M N . 17231 1 259 . 1 1 54 54 SER H H 1 7.92 0.03 . 1 . . . . 54 S HN . 17231 1 260 . 1 1 54 54 SER C C 13 174.88 0.30 . 1 . . . . 54 S CO . 17231 1 261 . 1 1 54 54 SER CA C 13 62.05 0.30 . 1 . . . . 54 S CA . 17231 1 262 . 1 1 54 54 SER CB C 13 52.83 0.30 . 1 . . . . 54 S CB . 17231 1 263 . 1 1 54 54 SER N N 15 117.30 0.20 . 1 . . . . 54 S N . 17231 1 264 . 1 1 55 55 PHE H H 1 7.56 0.03 . 1 . . . . 55 F HN . 17231 1 265 . 1 1 55 55 PHE C C 13 174.76 0.30 . 1 . . . . 55 F CO . 17231 1 266 . 1 1 55 55 PHE CA C 13 58.50 0.30 . 1 . . . . 55 F CA . 17231 1 267 . 1 1 55 55 PHE CB C 13 38.10 0.30 . 1 . . . . 55 F CB . 17231 1 268 . 1 1 55 55 PHE N N 15 118.70 0.20 . 1 . . . . 55 F N . 17231 1 269 . 1 1 56 56 VAL H H 1 7.04 0.03 . 1 . . . . 56 V HN . 17231 1 270 . 1 1 56 56 VAL C C 13 176.70 0.30 . 1 . . . . 56 V CO . 17231 1 271 . 1 1 56 56 VAL CA C 13 62.62 0.30 . 1 . . . . 56 V CA . 17231 1 272 . 1 1 56 56 VAL CB C 13 32.18 0.30 . 1 . . . . 56 V CB . 17231 1 273 . 1 1 56 56 VAL N N 15 113.40 0.20 . 1 . . . . 56 V N . 17231 1 274 . 1 1 57 57 GLN H H 1 7.62 0.03 . 1 . . . . 57 Q HN . 17231 1 275 . 1 1 57 57 GLN C C 13 175.46 0.30 . 1 . . . . 57 Q CO . 17231 1 276 . 1 1 57 57 GLN CA C 13 56.52 0.30 . 1 . . . . 57 Q CA . 17231 1 277 . 1 1 57 57 GLN CB C 13 28.18 0.30 . 1 . . . . 57 Q CB . 17231 1 278 . 1 1 57 57 GLN N N 15 116.60 0.20 . 1 . . . . 57 Q N . 17231 1 279 . 1 1 58 58 ASN H H 1 6.56 0.03 . 1 . . . . 58 N HN . 17231 1 280 . 1 1 58 58 ASN C C 13 174.59 0.30 . 1 . . . . 58 N CO . 17231 1 281 . 1 1 58 58 ASN CA C 13 52.32 0.30 . 1 . . . . 58 N CA . 17231 1 282 . 1 1 58 58 ASN CB C 13 38.28 0.30 . 1 . . . . 58 N CB . 17231 1 283 . 1 1 58 58 ASN N N 15 116.70 0.20 . 1 . . . . 58 N N . 17231 1 284 . 1 1 59 59 GLU H H 1 8.88 0.03 . 1 . . . . 59 E HN . 17231 1 285 . 1 1 59 59 GLU C C 13 178.73 0.30 . 1 . . . . 59 E CO . 17231 1 286 . 1 1 59 59 GLU CA C 13 59.19 0.30 . 1 . . . . 59 E CA . 17231 1 287 . 1 1 59 59 GLU CB C 13 28.59 0.30 . 1 . . . . 59 E CB . 17231 1 288 . 1 1 59 59 GLU N N 15 126.70 0.20 . 1 . . . . 59 E N . 17231 1 289 . 1 1 60 60 LYS H H 1 7.88 0.03 . 1 . . . . 60 K HN . 17231 1 290 . 1 1 60 60 LYS C C 13 179.45 0.30 . 1 . . . . 60 K CO . 17231 1 291 . 1 1 60 60 LYS CA C 13 58.55 0.30 . 1 . . . . 60 K CA . 17231 1 292 . 1 1 60 60 LYS CB C 13 31.12 0.30 . 1 . . . . 60 K CB . 17231 1 293 . 1 1 60 60 LYS N N 15 119.70 0.20 . 1 . . . . 60 K N . 17231 1 294 . 1 1 61 61 VAL H H 1 7.46 0.03 . 1 . . . . 61 V HN . 17231 1 295 . 1 1 61 61 VAL C C 13 176.90 0.30 . 1 . . . . 61 V CO . 17231 1 296 . 1 1 61 61 VAL CA C 13 64.64 0.30 . 1 . . . . 61 V CA . 17231 1 297 . 1 1 61 61 VAL CB C 13 29.62 0.30 . 1 . . . . 61 V CB . 17231 1 298 . 1 1 61 61 VAL N N 15 122.50 0.20 . 1 . . . . 61 V N . 17231 1 299 . 1 1 62 62 LYS H H 1 8.02 0.03 . 1 . . . . 62 K HN . 17231 1 300 . 1 1 62 62 LYS C C 13 179.19 0.30 . 1 . . . . 62 K CO . 17231 1 301 . 1 1 62 62 LYS CA C 13 59.63 0.30 . 1 . . . . 62 K CA . 17231 1 302 . 1 1 62 62 LYS CB C 13 32.01 0.30 . 1 . . . . 62 K CB . 17231 1 303 . 1 1 62 62 LYS N N 15 122.80 0.20 . 1 . . . . 62 K N . 17231 1 304 . 1 1 63 63 ALA H H 1 7.62 0.03 . 1 . . . . 63 A HN . 17231 1 305 . 1 1 63 63 ALA C C 13 179.97 0.30 . 1 . . . . 63 A CO . 17231 1 306 . 1 1 63 63 ALA CA C 13 54.09 0.30 . 1 . . . . 63 A CA . 17231 1 307 . 1 1 63 63 ALA CB C 13 17.41 0.30 . 1 . . . . 63 A CB . 17231 1 308 . 1 1 63 63 ALA N N 15 119.40 0.20 . 1 . . . . 63 A N . 17231 1 309 . 1 1 64 64 PHE H H 1 7.59 0.03 . 1 . . . . 64 F HN . 17231 1 310 . 1 1 64 64 PHE C C 13 177.21 0.30 . 1 . . . . 64 F CO . 17231 1 311 . 1 1 64 64 PHE CA C 13 61.50 0.30 . 1 . . . . 64 F CA . 17231 1 312 . 1 1 64 64 PHE CB C 13 39.10 0.30 . 1 . . . . 64 F CB . 17231 1 313 . 1 1 64 64 PHE N N 15 120.70 0.20 . 1 . . . . 64 F N . 17231 1 314 . 1 1 65 65 ILE H H 1 8.77 0.03 . 1 . . . . 65 I HN . 17231 1 315 . 1 1 65 65 ILE C C 13 179.57 0.30 . 1 . . . . 65 I CO . 17231 1 316 . 1 1 65 65 ILE CA C 13 63.03 0.30 . 1 . . . . 65 I CA . 17231 1 317 . 1 1 65 65 ILE CB C 13 35.29 0.30 . 1 . . . . 65 I CB . 17231 1 318 . 1 1 65 65 ILE N N 15 120.50 0.20 . 1 . . . . 65 I N . 17231 1 319 . 1 1 66 66 GLU H H 1 7.70 0.03 . 1 . . . . 66 E HN . 17231 1 320 . 1 1 66 66 GLU C C 13 177.02 0.30 . 1 . . . . 66 E CO . 17231 1 321 . 1 1 66 66 GLU CA C 13 58.89 0.30 . 1 . . . . 66 E CA . 17231 1 322 . 1 1 66 66 GLU CB C 13 28.45 0.30 . 1 . . . . 66 E CB . 17231 1 323 . 1 1 66 66 GLU N N 15 119.90 0.20 . 1 . . . . 66 E N . 17231 1 324 . 1 1 67 67 ALA H H 1 7.48 0.03 . 1 . . . . 67 A HN . 17231 1 325 . 1 1 67 67 ALA C C 13 177.38 0.30 . 1 . . . . 67 A CO . 17231 1 326 . 1 1 67 67 ALA CA C 13 53.60 0.30 . 1 . . . . 67 A CA . 17231 1 327 . 1 1 67 67 ALA CB C 13 18.98 0.30 . 1 . . . . 67 A CB . 17231 1 328 . 1 1 67 67 ALA N N 15 120.10 0.20 . 1 . . . . 67 A N . 17231 1 329 . 1 1 68 68 SER H H 1 8.64 0.03 . 1 . . . . 68 S HN . 17231 1 330 . 1 1 68 68 SER C C 13 176.83 0.30 . 1 . . . . 68 S CO . 17231 1 331 . 1 1 68 68 SER CA C 13 57.58 0.30 . 1 . . . . 68 S CA . 17231 1 332 . 1 1 68 68 SER CB C 13 64.52 0.30 . 1 . . . . 68 S CB . 17231 1 333 . 1 1 68 68 SER N N 15 111.20 0.20 . 1 . . . . 68 S N . 17231 1 334 . 1 1 69 69 GLY H H 1 7.20 0.03 . 1 . . . . 69 G HN . 17231 1 335 . 1 1 69 69 GLY C C 13 174.90 0.30 . 1 . . . . 69 G CO . 17231 1 336 . 1 1 69 69 GLY CA C 13 43.77 0.30 . 1 . . . . 69 G CA . 17231 1 337 . 1 1 69 69 GLY N N 15 106.70 0.20 . 1 . . . . 69 G N . 17231 1 338 . 1 1 70 70 ALA H H 1 8.84 0.03 . 1 . . . . 70 A HN . 17231 1 339 . 1 1 70 70 ALA C C 13 180.70 0.30 . 1 . . . . 70 A CO . 17231 1 340 . 1 1 70 70 ALA CA C 13 54.41 0.30 . 1 . . . . 70 A CA . 17231 1 341 . 1 1 70 70 ALA CB C 13 16.75 0.30 . 1 . . . . 70 A CB . 17231 1 342 . 1 1 70 70 ALA N N 15 123.70 0.20 . 1 . . . . 70 A N . 17231 1 343 . 1 1 71 71 GLU H H 1 9.67 0.03 . 1 . . . . 71 E HN . 17231 1 344 . 1 1 71 71 GLU C C 13 175.60 0.30 . 1 . . . . 71 E CO . 17231 1 345 . 1 1 71 71 GLU CA C 13 58.51 0.30 . 1 . . . . 71 E CA . 17231 1 346 . 1 1 71 71 GLU CB C 13 27.70 0.30 . 1 . . . . 71 E CB . 17231 1 347 . 1 1 71 71 GLU N N 15 117.60 0.20 . 1 . . . . 71 E N . 17231 1 348 . 1 1 72 72 GLY H H 1 8.44 0.03 . 1 . . . . 72 G HN . 17231 1 349 . 1 1 72 72 GLY C C 13 174.60 0.30 . 1 . . . . 72 G CO . 17231 1 350 . 1 1 72 72 GLY CA C 13 44.97 0.30 . 1 . . . . 72 G CA . 17231 1 351 . 1 1 72 72 GLY N N 15 111.90 0.20 . 1 . . . . 72 G N . 17231 1 352 . 1 1 73 73 LEU H H 1 6.93 0.03 . 1 . . . . 73 L HN . 17231 1 353 . 1 1 73 73 LEU C C 13 174.00 0.30 . 1 . . . . 73 L CO . 17231 1 354 . 1 1 73 73 LEU CA C 13 53.77 0.30 . 1 . . . . 73 L CA . 17231 1 355 . 1 1 73 73 LEU CB C 13 40.21 0.30 . 1 . . . . 73 L CB . 17231 1 356 . 1 1 73 73 LEU N N 15 118.40 0.20 . 1 . . . . 73 L N . 17231 1 357 . 1 1 74 74 PRO C C 13 177.40 0.30 . 1 . . . . 74 P CO . 17231 1 358 . 1 1 74 74 PRO CA C 13 62.20 0.30 . 1 . . . . 74 P CA . 17231 1 359 . 1 1 74 74 PRO CB C 13 31.27 0.30 . 1 . . . . 74 P CB . 17231 1 360 . 1 1 75 75 LEU H H 1 8.34 0.03 . 1 . . . . 75 L HN . 17231 1 361 . 1 1 75 75 LEU C C 13 177.60 0.30 . 1 . . . . 75 L CO . 17231 1 362 . 1 1 75 75 LEU CA C 13 55.73 0.30 . 1 . . . . 75 L CA . 17231 1 363 . 1 1 75 75 LEU CB C 13 41.19 0.30 . 1 . . . . 75 L CB . 17231 1 364 . 1 1 75 75 LEU N N 15 122.70 0.20 . 1 . . . . 75 L N . 17231 1 365 . 1 1 76 76 LEU H H 1 8.22 0.03 . 1 . . . . 76 L HN . 17231 1 366 . 1 1 76 76 LEU C C 13 174.70 0.30 . 1 . . . . 76 L CO . 17231 1 367 . 1 1 76 76 LEU CA C 13 53.91 0.30 . 1 . . . . 76 L CA . 17231 1 368 . 1 1 76 76 LEU CB C 13 39.87 0.30 . 1 . . . . 76 L CB . 17231 1 369 . 1 1 76 76 LEU N N 15 118.20 0.20 . 1 . . . . 76 L N . 17231 1 370 . 1 1 77 77 LEU H H 1 7.96 0.03 . 1 . . . . 77 L HN . 17231 1 371 . 1 1 77 77 LEU C C 13 174.80 0.30 . 1 . . . . 77 L CO . 17231 1 372 . 1 1 77 77 LEU CA C 13 56.11 0.30 . 1 . . . . 77 L CA . 17231 1 373 . 1 1 77 77 LEU CB C 13 32.03 0.30 . 1 . . . . 77 L CB . 17231 1 374 . 1 1 77 77 LEU N N 15 120.40 0.20 . 1 . . . . 77 L N . 17231 1 375 . 1 1 78 78 LEU C C 13 176.10 0.30 . 1 . . . . 78 L CO . 17231 1 376 . 1 1 78 78 LEU CA C 13 52.54 0.30 . 1 . . . . 78 L CA . 17231 1 377 . 1 1 78 78 LEU CB C 13 44.69 0.30 . 1 . . . . 78 L CB . 17231 1 378 . 1 1 79 79 ASP H H 1 9.65 0.03 . 1 . . . . 79 D HN . 17231 1 379 . 1 1 79 79 ASP C C 13 176.10 0.30 . 1 . . . . 79 D CO . 17231 1 380 . 1 1 79 79 ASP CA C 13 55.39 0.30 . 1 . . . . 79 D CA . 17231 1 381 . 1 1 79 79 ASP CB C 13 39.29 0.30 . 1 . . . . 79 D CB . 17231 1 382 . 1 1 79 79 ASP N N 15 132.20 0.20 . 1 . . . . 79 D N . 17231 1 383 . 1 1 80 80 GLY H H 1 8.71 0.03 . 1 . . . . 80 G HN . 17231 1 384 . 1 1 80 80 GLY C C 13 173.17 0.30 . 1 . . . . 80 G CO . 17231 1 385 . 1 1 80 80 GLY CA C 13 45.15 0.30 . 1 . . . . 80 G CA . 17231 1 386 . 1 1 80 80 GLY N N 15 102.10 0.20 . 1 . . . . 80 G N . 17231 1 387 . 1 1 81 81 GLU H H 1 7.50 0.03 . 1 . . . . 81 E HN . 17231 1 388 . 1 1 81 81 GLU C C 13 175.90 0.30 . 1 . . . . 81 E CO . 17231 1 389 . 1 1 81 81 GLU CA C 13 53.37 0.30 . 1 . . . . 81 E CA . 17231 1 390 . 1 1 81 81 GLU CB C 13 30.82 0.30 . 1 . . . . 81 E CB . 17231 1 391 . 1 1 81 81 GLU N N 15 119.70 0.20 . 1 . . . . 81 E N . 17231 1 392 . 1 1 82 82 THR H H 1 8.35 0.03 . 1 . . . . 82 T HN . 17231 1 393 . 1 1 82 82 THR CA C 13 64.28 0.30 . 1 . . . . 82 T CA . 17231 1 394 . 1 1 82 82 THR CB C 13 67.79 0.30 . 1 . . . . 82 T CB . 17231 1 395 . 1 1 82 82 THR N N 15 124.00 0.20 . 1 . . . . 82 T N . 17231 1 396 . 1 1 83 83 VAL CA C 13 55.44 0.30 . 1 . . . . 83 V CA . 17231 1 397 . 1 1 83 83 VAL CB C 13 29.99 0.30 . 1 . . . . 83 V CB . 17231 1 398 . 1 1 84 84 MET H H 1 8.17 0.03 . 1 . . . . 84 M HN . 17231 1 399 . 1 1 84 84 MET C C 13 172.26 0.30 . 1 . . . . 84 M CO . 17231 1 400 . 1 1 84 84 MET CA C 13 56.97 0.30 . 1 . . . . 84 M CA . 17231 1 401 . 1 1 84 84 MET CB C 13 29.38 0.30 . 1 . . . . 84 M CB . 17231 1 402 . 1 1 84 84 MET N N 15 125.80 0.20 . 1 . . . . 84 M N . 17231 1 403 . 1 1 85 85 ALA H H 1 9.69 0.03 . 1 . . . . 85 A HN . 17231 1 404 . 1 1 85 85 ALA C C 13 175.98 0.30 . 1 . . . . 85 A CO . 17231 1 405 . 1 1 85 85 ALA CA C 13 51.70 0.30 . 1 . . . . 85 A CA . 17231 1 406 . 1 1 85 85 ALA CB C 13 20.43 0.30 . 1 . . . . 85 A CB . 17231 1 407 . 1 1 85 85 ALA N N 15 128.80 0.20 . 1 . . . . 85 A N . 17231 1 408 . 1 1 86 86 GLY H H 1 9.52 0.03 . 1 . . . . 86 G HN . 17231 1 409 . 1 1 86 86 GLY C C 13 175.11 0.30 . 1 . . . . 86 G CO . 17231 1 410 . 1 1 86 86 GLY CA C 13 44.33 0.30 . 1 . . . . 86 G CA . 17231 1 411 . 1 1 86 86 GLY N N 15 110.30 0.20 . 1 . . . . 86 G N . 17231 1 412 . 1 1 87 87 ARG H H 1 7.75 0.03 . 1 . . . . 87 R HN . 17231 1 413 . 1 1 87 87 ARG C C 13 171.08 0.30 . 1 . . . . 87 R CO . 17231 1 414 . 1 1 87 87 ARG CA C 13 54.22 0.30 . 1 . . . . 87 R CA . 17231 1 415 . 1 1 87 87 ARG CB C 13 30.65 0.30 . 1 . . . . 87 R CB . 17231 1 416 . 1 1 87 87 ARG N N 15 115.80 0.20 . 1 . . . . 87 R N . 17231 1 417 . 1 1 88 88 TYR H H 1 8.45 0.03 . 1 . . . . 88 Y HN . 17231 1 418 . 1 1 88 88 TYR C C 13 175.71 0.30 . 1 . . . . 88 Y CO . 17231 1 419 . 1 1 88 88 TYR CA C 13 56.69 0.30 . 1 . . . . 88 Y CA . 17231 1 420 . 1 1 88 88 TYR CB C 13 37.12 0.30 . 1 . . . . 88 Y CB . 17231 1 421 . 1 1 88 88 TYR N N 15 114.60 0.20 . 1 . . . . 88 Y N . 17231 1 422 . 1 1 89 89 PRO C C 13 175.68 0.30 . 1 . . . . 89 P CO . 17231 1 423 . 1 1 89 89 PRO CA C 13 61.19 0.30 . 1 . . . . 89 P CA . 17231 1 424 . 1 1 89 89 PRO CB C 13 31.45 0.30 . 1 . . . . 89 P CB . 17231 1 425 . 1 1 90 90 LYS H H 1 9.29 0.03 . 1 . . . . 90 K HN . 17231 1 426 . 1 1 90 90 LYS C C 13 179.03 0.30 . 1 . . . . 90 K CO . 17231 1 427 . 1 1 90 90 LYS CA C 13 53.87 0.30 . 1 . . . . 90 K CA . 17231 1 428 . 1 1 90 90 LYS CB C 13 32.75 0.30 . 1 . . . . 90 K CB . 17231 1 429 . 1 1 90 90 LYS N N 15 118.40 0.20 . 1 . . . . 90 K N . 17231 1 430 . 1 1 91 91 ARG H H 1 8.80 0.03 . 1 . . . . 91 R HN . 17231 1 431 . 1 1 91 91 ARG C C 13 177.65 0.30 . 1 . . . . 91 R CO . 17231 1 432 . 1 1 91 91 ARG CA C 13 61.24 0.30 . 1 . . . . 91 R CA . 17231 1 433 . 1 1 91 91 ARG CB C 13 28.37 0.30 . 1 . . . . 91 R CB . 17231 1 434 . 1 1 91 91 ARG N N 15 124.90 0.20 . 1 . . . . 91 R N . 17231 1 435 . 1 1 92 92 ALA H H 1 8.77 0.03 . 1 . . . . 92 A HN . 17231 1 436 . 1 1 92 92 ALA C C 13 180.54 0.30 . 1 . . . . 92 A CO . 17231 1 437 . 1 1 92 92 ALA CA C 13 54.49 0.30 . 1 . . . . 92 A CA . 17231 1 438 . 1 1 92 92 ALA CB C 13 17.62 0.30 . 1 . . . . 92 A CB . 17231 1 439 . 1 1 92 92 ALA N N 15 116.70 0.20 . 1 . . . . 92 A N . 17231 1 440 . 1 1 93 93 GLU H H 1 6.95 0.03 . 1 . . . . 93 E HN . 17231 1 441 . 1 1 93 93 GLU C C 13 175.94 0.30 . 1 . . . . 93 E CO . 17231 1 442 . 1 1 93 93 GLU CA C 13 58.04 0.30 . 1 . . . . 93 E CA . 17231 1 443 . 1 1 93 93 GLU CB C 13 28.45 0.30 . 1 . . . . 93 E CB . 17231 1 444 . 1 1 93 93 GLU N N 15 117.40 0.20 . 1 . . . . 93 E N . 17231 1 445 . 1 1 94 94 LEU CA C 13 57.25 0.30 . 1 . . . . 94 L CA . 17231 1 446 . 1 1 94 94 LEU CB C 13 41.87 0.30 . 1 . . . . 94 L CB . 17231 1 447 . 1 1 95 95 ALA H H 1 8.66 0.03 . 1 . . . . 95 A HN . 17231 1 448 . 1 1 95 95 ALA C C 13 179.40 0.30 . 1 . . . . 95 A CO . 17231 1 449 . 1 1 95 95 ALA CA C 13 55.36 0.30 . 1 . . . . 95 A CA . 17231 1 450 . 1 1 95 95 ALA CB C 13 17.15 0.30 . 1 . . . . 95 A CB . 17231 1 451 . 1 1 95 95 ALA N N 15 118.50 0.20 . 1 . . . . 95 A N . 17231 1 452 . 1 1 96 96 ARG H H 1 7.14 0.03 . 1 . . . . 96 R HN . 17231 1 453 . 1 1 96 96 ARG C C 13 179.80 0.30 . 1 . . . . 96 R CO . 17231 1 454 . 1 1 96 96 ARG CA C 13 58.79 0.30 . 1 . . . . 96 R CA . 17231 1 455 . 1 1 96 96 ARG CB C 13 28.64 0.30 . 1 . . . . 96 R CB . 17231 1 456 . 1 1 96 96 ARG N N 15 118.60 0.20 . 1 . . . . 96 R N . 17231 1 457 . 1 1 97 97 TRP H H 1 7.76 0.03 . 1 . . . . 97 W HN . 17231 1 458 . 1 1 97 97 TRP C C 13 178.60 0.30 . 1 . . . . 97 W CO . 17231 1 459 . 1 1 97 97 TRP CA C 13 57.55 0.30 . 1 . . . . 97 W CA . 17231 1 460 . 1 1 97 97 TRP CB C 13 27.79 0.30 . 1 . . . . 97 W CB . 17231 1 461 . 1 1 97 97 TRP N N 15 121.00 0.20 . 1 . . . . 97 W N . 17231 1 462 . 1 1 98 98 PHE H H 1 7.76 0.03 . 1 . . . . 98 F HN . 17231 1 463 . 1 1 98 98 PHE C C 13 176.90 0.30 . 1 . . . . 98 F CO . 17231 1 464 . 1 1 98 98 PHE CA C 13 59.10 0.30 . 1 . . . . 98 F CA . 17231 1 465 . 1 1 98 98 PHE CB C 13 39.57 0.30 . 1 . . . . 98 F CB . 17231 1 466 . 1 1 98 98 PHE N N 15 112.00 0.20 . 1 . . . . 98 F N . 17231 1 467 . 1 1 99 99 GLY H H 1 7.96 0.03 . 1 . . . . 99 G HN . 17231 1 468 . 1 1 99 99 GLY C C 13 174.90 0.30 . 1 . . . . 99 G CO . 17231 1 469 . 1 1 99 99 GLY CA C 13 46.61 0.30 . 1 . . . . 99 G CA . 17231 1 470 . 1 1 99 99 GLY N N 15 112.20 0.20 . 1 . . . . 99 G N . 17231 1 471 . 1 1 100 100 ILE H H 1 8.21 0.03 . 1 . . . . 100 I HN . 17231 1 472 . 1 1 100 100 ILE C C 13 173.90 0.30 . 1 . . . . 100 I CO . 17231 1 473 . 1 1 100 100 ILE CA C 13 57.73 0.30 . 1 . . . . 100 I CA . 17231 1 474 . 1 1 100 100 ILE CB C 13 39.51 0.30 . 1 . . . . 100 I CB . 17231 1 475 . 1 1 100 100 ILE N N 15 121.90 0.20 . 1 . . . . 100 I N . 17231 1 476 . 1 1 101 101 PRO C C 13 175.90 0.30 . 1 . . . . 101 P CO . 17231 1 477 . 1 1 101 101 PRO CA C 13 60.73 0.30 . 1 . . . . 101 P CA . 17231 1 478 . 1 1 101 101 PRO CB C 13 32.84 0.30 . 1 . . . . 101 P CB . 17231 1 479 . 1 1 102 102 LEU H H 1 7.48 0.03 . 1 . . . . 102 L HN . 17231 1 480 . 1 1 102 102 LEU CA C 13 59.27 0.30 . 1 . . . . 102 L CA . 17231 1 481 . 1 1 102 102 LEU CB C 13 34.47 0.30 . 1 . . . . 102 L CB . 17231 1 482 . 1 1 102 102 LEU N N 15 122.00 0.20 . 1 . . . . 102 L N . 17231 1 483 . 1 1 103 103 ASP H H 1 8.43 0.03 . 1 . . . . 103 D HN . 17231 1 484 . 1 1 103 103 ASP CA C 13 54.53 0.30 . 1 . . . . 103 D CA . 17231 1 485 . 1 1 103 103 ASP CB C 13 40.20 0.30 . 1 . . . . 103 D CB . 17231 1 486 . 1 1 103 103 ASP N N 15 122.70 0.20 . 1 . . . . 103 D N . 17231 1 487 . 1 1 104 104 LYS H H 1 8.38 0.03 . 1 . . . . 104 K HN . 17231 1 488 . 1 1 104 104 LYS CA C 13 58.53 0.30 . 1 . . . . 104 K CA . 17231 1 489 . 1 1 104 104 LYS CB C 13 28.00 0.30 . 1 . . . . 104 K CB . 17231 1 490 . 1 1 104 104 LYS N N 15 120.80 0.20 . 1 . . . . 104 K N . 17231 1 491 . 1 1 105 105 VAL H H 1 7.89 0.03 . 1 . . . . 105 V HN . 17231 1 492 . 1 1 105 105 VAL C C 13 176.38 0.30 . 1 . . . . 105 V CO . 17231 1 493 . 1 1 105 105 VAL CA C 13 62.38 0.30 . 1 . . . . 105 V CA . 17231 1 494 . 1 1 105 105 VAL CB C 13 31.58 0.30 . 1 . . . . 105 V CB . 17231 1 495 . 1 1 105 105 VAL N N 15 97.22 0.20 . 1 . . . . 105 V N . 17231 1 496 . 1 1 106 106 GLY H H 1 8.09 0.03 . 1 . . . . 106 G HN . 17231 1 497 . 1 1 106 106 GLY C C 13 173.73 0.30 . 1 . . . . 106 G CO . 17231 1 498 . 1 1 106 106 GLY CA C 13 44.83 0.30 . 1 . . . . 106 G CA . 17231 1 499 . 1 1 106 106 GLY N N 15 111.10 0.20 . 1 . . . . 106 G N . 17231 1 500 . 1 1 107 107 LEU H H 1 7.81 0.03 . 1 . . . . 107 L HN . 17231 1 501 . 1 1 107 107 LEU C C 13 176.70 0.30 . 1 . . . . 107 L CO . 17231 1 502 . 1 1 107 107 LEU CA C 13 54.23 0.30 . 1 . . . . 107 L CA . 17231 1 503 . 1 1 107 107 LEU CB C 13 41.70 0.30 . 1 . . . . 107 L CB . 17231 1 504 . 1 1 107 107 LEU N N 15 121.80 0.20 . 1 . . . . 107 L N . 17231 1 505 . 1 1 108 108 ALA H H 1 8.21 0.03 . 1 . . . . 108 A HN . 17231 1 506 . 1 1 108 108 ALA C C 13 175.60 0.30 . 1 . . . . 108 A CO . 17231 1 507 . 1 1 108 108 ALA CA C 13 49.97 0.30 . 1 . . . . 108 A CA . 17231 1 508 . 1 1 108 108 ALA CB C 13 17.37 0.30 . 1 . . . . 108 A CB . 17231 1 509 . 1 1 108 108 ALA N N 15 126.60 0.20 . 1 . . . . 108 A N . 17231 1 510 . 1 1 109 109 PRO C C 13 177.12 0.30 . 1 . . . . 109 P CO . 17231 1 511 . 1 1 109 109 PRO CA C 13 62.70 0.30 . 1 . . . . 109 P CA . 17231 1 512 . 1 1 109 109 PRO CB C 13 31.21 0.30 . 1 . . . . 109 P CB . 17231 1 513 . 1 1 110 110 SER H H 1 8.33 0.03 . 1 . . . . 110 S HN . 17231 1 514 . 1 1 110 110 SER C C 13 175.32 0.30 . 1 . . . . 110 S CO . 17231 1 515 . 1 1 110 110 SER CA C 13 58.10 0.30 . 1 . . . . 110 S CA . 17231 1 516 . 1 1 110 110 SER CB C 13 63.18 0.30 . 1 . . . . 110 S CB . 17231 1 517 . 1 1 110 110 SER N N 15 116.30 0.20 . 1 . . . . 110 S N . 17231 1 518 . 1 1 111 111 GLY H H 1 8.39 0.03 . 1 . . . . 111 G HN . 17231 1 519 . 1 1 111 111 GLY C C 13 174.20 0.30 . 1 . . . . 111 G CO . 17231 1 520 . 1 1 111 111 GLY CA C 13 44.99 0.30 . 1 . . . . 111 G CA . 17231 1 521 . 1 1 111 111 GLY N N 15 111.20 0.20 . 1 . . . . 111 G N . 17231 1 522 . 1 1 112 112 CYS H H 1 8.19 0.03 . 1 . . . . 112 C HN . 17231 1 523 . 1 1 112 112 CYS C C 13 174.79 0.30 . 1 . . . . 112 C CO . 17231 1 524 . 1 1 112 112 CYS CA C 13 58.08 0.30 . 1 . . . . 112 C CA . 17231 1 525 . 1 1 112 112 CYS CB C 13 27.42 0.30 . 1 . . . . 112 C CB . 17231 1 526 . 1 1 112 112 CYS N N 15 119.20 0.20 . 1 . . . . 112 C N . 17231 1 527 . 1 1 113 113 CYS H H 1 8.50 0.03 . 1 . . . . 113 C HN . 17231 1 528 . 1 1 113 113 CYS C C 13 175.10 0.30 . 1 . . . . 113 C CO . 17231 1 529 . 1 1 113 113 CYS CA C 13 58.36 0.30 . 1 . . . . 113 C CA . 17231 1 530 . 1 1 113 113 CYS CB C 13 27.45 0.30 . 1 . . . . 113 C CB . 17231 1 531 . 1 1 113 113 CYS N N 15 122.10 0.20 . 1 . . . . 113 C N . 17231 1 532 . 1 1 114 114 GLY H H 1 8.44 0.03 . 1 . . . . 114 G HN . 17231 1 533 . 1 1 114 114 GLY C C 13 174.55 0.30 . 1 . . . . 114 G CO . 17231 1 534 . 1 1 114 114 GLY CA C 13 45.03 0.30 . 1 . . . . 114 G CA . 17231 1 535 . 1 1 114 114 GLY N N 15 111.90 0.20 . 1 . . . . 114 G N . 17231 1 536 . 1 1 115 115 GLY H H 1 8.23 0.03 . 1 . . . . 115 G HN . 17231 1 537 . 1 1 115 115 GLY C C 13 174.04 0.30 . 1 . . . . 115 G CO . 17231 1 538 . 1 1 115 115 GLY CA C 13 44.74 0.30 . 1 . . . . 115 G CA . 17231 1 539 . 1 1 115 115 GLY N N 15 109.30 0.20 . 1 . . . . 115 G N . 17231 1 540 . 1 1 116 116 ASN H H 1 8.36 0.03 . 1 . . . . 116 N HN . 17231 1 541 . 1 1 116 116 ASN C C 13 169.85 0.30 . 1 . . . . 116 N CO . 17231 1 542 . 1 1 116 116 ASN CA C 13 52.95 0.30 . 1 . . . . 116 N CA . 17231 1 543 . 1 1 116 116 ASN CB C 13 38.25 0.30 . 1 . . . . 116 N CB . 17231 1 544 . 1 1 116 116 ASN N N 15 119.40 0.20 . 1 . . . . 116 N N . 17231 1 545 . 1 1 117 117 THR H H 1 8.12 0.03 . 1 . . . . 117 T HN . 17231 1 546 . 1 1 117 117 THR C C 13 174.75 0.30 . 1 . . . . 117 T CO . 17231 1 547 . 1 1 117 117 THR CA C 13 61.56 0.30 . 1 . . . . 117 T CA . 17231 1 548 . 1 1 117 117 THR CB C 13 69.12 0.30 . 1 . . . . 117 T CB . 17231 1 549 . 1 1 117 117 THR N N 15 114.60 0.20 . 1 . . . . 117 T N . 17231 1 550 . 1 1 118 118 SER H H 1 8.20 0.03 . 1 . . . . 118 S HN . 17231 1 551 . 1 1 118 118 SER C C 13 174.71 0.30 . 1 . . . . 118 S CO . 17231 1 552 . 1 1 118 118 SER CA C 13 58.08 0.30 . 1 . . . . 118 S CA . 17231 1 553 . 1 1 118 118 SER CB C 13 62.99 0.30 . 1 . . . . 118 S CB . 17231 1 554 . 1 1 118 118 SER N N 15 118.10 0.20 . 1 . . . . 118 S N . 17231 1 stop_ save_