data_19959 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19959 _Entry.Title ; Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-08 _Entry.Accession_date 2014-05-08 _Entry.Last_release_date 2014-05-20 _Entry.Original_release_date 2014-05-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 J. Wolf . . . 19959 2 E. Valkov . . . 19959 3 Mark Allen . D. . 19959 4 B. Meineke . . . 19959 5 Y. Gordiyenko . . . 19959 6 S. Mclaughlin . H. . 19959 7 T. Olsen . M. . 19959 8 C. Robinson . V. . 19959 9 M. Bycroft . . . 19959 10 M. Stewart . . . 19959 11 L. Passmore . A. . 19959 12 S. Olsen . . . 19959 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19959 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . AllenGroup . 19959 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Pan3p . 19959 Pan2p . 19959 polyA . 19959 RNA . 19959 deadenylation . 19959 TRANSCRIPTION . 19959 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19959 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 285 19959 '13C chemical shifts' 121 19959 '15N chemical shifts' 36 19959 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 . . 2014-05-20 2014-05-08 original author . 19959 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4cyk 'Structure of PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUN' 19959 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19959 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To Be Published' _Citation.Journal_name_full 'To Be Published' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Wolf . . . 19959 1 2 E. Valkov . . . 19959 1 3 Mark Allen . D. . 19959 1 4 B. Meineke . . . 19959 1 5 Y. Gordiyenko . . . 19959 1 6 S. Mclaughlin . H. . 19959 1 7 T. Olsen . M. . 19959 1 8 C. Robinson . V. . 19959 1 9 M. Bycroft . . . 19959 1 10 M. Stewart . . . 19959 1 11 L. Passmore . A. . 19959 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19959 _Assembly.ID 1 _Assembly.Name 'Structural basis for binding of Pan3 to Pan2 and its function in mRNA recruitment and deadenylation' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _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 'all other bound' _Assembly.Molecular_mass 4781.6165 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUN' 1 $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN A . yes native no no . . . 19959 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 19959 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 CYS 14 14 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 19959 1 2 coordinate single . 1 . 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 19959 1 3 coordinate single . 1 . 1 CYS 30 30 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 19959 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN _Entity.Sf_category entity _Entity.Sf_framecode PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN _Entity.Entry_ID 19959 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDKINPDWAKDIPCRNITIY GYCKKEKEGCPFKHSDNTTA T ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 1-41' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4715.2286 _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 yes GB EGA85959.1 . EGA85959.1 . . . . . . . . . . . . . . 19959 1 2 yes UNP PAN3_YEAST . P36102 . . . . . . . . . . . . . . 19959 1 3 no PDB 4CYK . "Structural Basis For Binding Of Pan3 To Pan2 And Its Function In Mrna Recruitment And Deadenylation" . . . . . 100.00 41 100.00 100.00 2.87e-21 . . . . 19959 1 4 no DBJ GAA24697 . "K7_Pan3p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 679 100.00 100.00 2.20e-20 . . . . 19959 1 5 no EMBL CAA81860 . "PAN3 [Saccharomyces cerevisiae]" . . . . . 100.00 679 100.00 100.00 2.01e-20 . . . . 19959 1 6 no EMBL CAY81058 . "Pan3p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 679 100.00 100.00 2.07e-20 . . . . 19959 1 7 no GB AHY76216 . "Pan3p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 679 100.00 100.00 2.07e-20 . . . . 19959 1 8 no GB AJP40010 . "Pan3p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 679 100.00 100.00 2.07e-20 . . . . 19959 1 9 no GB AJS30208 . "Pan3p [Saccharomyces cerevisiae YJM189]" . . . . . 100.00 679 100.00 100.00 2.07e-20 . . . . 19959 1 10 no GB AJS30509 . "Pan3p [Saccharomyces cerevisiae YJM193]" . . . . . 100.00 679 100.00 100.00 2.07e-20 . . . . 19959 1 11 no GB AJS30808 . "Pan3p [Saccharomyces cerevisiae YJM195]" . . . . . 100.00 679 100.00 100.00 2.01e-20 . . . . 19959 1 12 no REF NP_012900 . "Pan3p [Saccharomyces cerevisiae S288c]" . . . . . 100.00 679 100.00 100.00 2.01e-20 . . . . 19959 1 13 no SP P36102 . "RecName: Full=PAB-dependent poly(A)-specific ribonuclease subunit PAN3; AltName: Full=PAB1P-dependent poly(A)-nuclease; AltName" . . . . . 100.00 679 100.00 100.00 2.01e-20 . . . . 19959 1 14 no TPG DAA09129 . "TPA: Pan3p [Saccharomyces cerevisiae S288c]" . . . . . 100.00 679 100.00 100.00 2.01e-20 . . . . 19959 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 . 19959 1 2 . ASP . 19959 1 3 . LYS . 19959 1 4 . ILE . 19959 1 5 . ASN . 19959 1 6 . PRO . 19959 1 7 . ASP . 19959 1 8 . TRP . 19959 1 9 . ALA . 19959 1 10 . LYS . 19959 1 11 . ASP . 19959 1 12 . ILE . 19959 1 13 . PRO . 19959 1 14 . CYS . 19959 1 15 . ARG . 19959 1 16 . ASN . 19959 1 17 . ILE . 19959 1 18 . THR . 19959 1 19 . ILE . 19959 1 20 . TYR . 19959 1 21 . GLY . 19959 1 22 . TYR . 19959 1 23 . CYS . 19959 1 24 . LYS . 19959 1 25 . LYS . 19959 1 26 . GLU . 19959 1 27 . LYS . 19959 1 28 . GLU . 19959 1 29 . GLY . 19959 1 30 . CYS . 19959 1 31 . PRO . 19959 1 32 . PHE . 19959 1 33 . LYS . 19959 1 34 . HIS . 19959 1 35 . SER . 19959 1 36 . ASP . 19959 1 37 . ASN . 19959 1 38 . THR . 19959 1 39 . THR . 19959 1 40 . ALA . 19959 1 41 . THR . 19959 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 19959 1 . ASP 2 2 19959 1 . LYS 3 3 19959 1 . ILE 4 4 19959 1 . ASN 5 5 19959 1 . PRO 6 6 19959 1 . ASP 7 7 19959 1 . TRP 8 8 19959 1 . ALA 9 9 19959 1 . LYS 10 10 19959 1 . ASP 11 11 19959 1 . ILE 12 12 19959 1 . PRO 13 13 19959 1 . CYS 14 14 19959 1 . ARG 15 15 19959 1 . ASN 16 16 19959 1 . ILE 17 17 19959 1 . THR 18 18 19959 1 . ILE 19 19 19959 1 . TYR 20 20 19959 1 . GLY 21 21 19959 1 . TYR 22 22 19959 1 . CYS 23 23 19959 1 . LYS 24 24 19959 1 . LYS 25 25 19959 1 . GLU 26 26 19959 1 . LYS 27 27 19959 1 . GLU 28 28 19959 1 . GLY 29 29 19959 1 . CYS 30 30 19959 1 . PRO 31 31 19959 1 . PHE 32 32 19959 1 . LYS 33 33 19959 1 . HIS 34 34 19959 1 . SER 35 35 19959 1 . ASP 36 36 19959 1 . ASN 37 37 19959 1 . THR 38 38 19959 1 . THR 39 39 19959 1 . ALA 40 40 19959 1 . THR 41 41 19959 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19959 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 19959 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 19959 2 ZN 'Three letter code' 19959 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 19959 2 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 19959 _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 $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 19959 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 19959 _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 $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN . 'recombinant technology' 'ESCHERICHIA COLI B41' 'ESCHERICHIA COLI B41' . . . . 41 . . . . . . . . . . . . pRSETA . . pHLTV . . . . . . 19959 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 19959 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 19959 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19959 ZN [Zn++] SMILES CACTVS 3.341 19959 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19959 ZN [Zn+2] SMILES ACDLabs 10.04 19959 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19959 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19959 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 19959 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19959 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19959 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19959 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 1.5mM _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% water / 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 'PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUN' '[U-13C; U-15N]' . . 1 $PAB-DEPENDENT_POLY(A)-SPECIFIC_RIBONUCLEASE_SUBUN . . 1.5 . . mM . . . . 19959 1 2 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 19959 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19959 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 19959 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.0], temp [293], pressure [0.0], ionStrength [100.0]' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100.000 . mM 19959 1 pH 7.000 . pH 19959 1 pressure 1 . atm 19959 1 temperature 293.000 . K 19959 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 19959 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 19959 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19959 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19959 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details 'Refinement details can be found in the JRNL citation above.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19959 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19959 2 stop_ save_ save_CNS_1.2 _Method.Sf_category method _Method.Sf_framecode CNS_1.2 _Method.Entry_ID 19959 _Method.ID 1 _Method.Derivation_type . _Method.Details 'CNS 1.2' _Method.Computer_ID . _Method.Computer_label . 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 19959 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . 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 19959 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . . . . . 19959 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 19959 _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 na no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19959 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 19959 _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 N 15 Dioxane 'urea amide' . . . . ppm 77.5 external indirect 1 . . . . . . . . . 19959 1 C 13 TSP 'methyl carbons' . . . . ppm 0.0 external indirect 1 . . . . . . . . . 19959 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 external indirect 1 . . . . . . . . . 19959 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19959 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4cyk/ebi/dep.final_4cyk_01-05-14.data.csh' _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 . 1 $sample_1 solution 19959 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CNS 1 $CNS_1.2 19959 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 8.527 0.01 . 1 . . . . 1 MET H . 19959 1 2 . 1 1 1 1 MET HA H 1 4.466 0.01 . 1 . . . . 1 MET HA . 19959 1 3 . 1 1 1 1 MET HB2 H 1 1.960 0.01 . 2 . . . . 1 MET HB2 . 19959 1 4 . 1 1 1 1 MET HB3 H 1 2.081 0.01 . 2 . . . . 1 MET HB3 . 19959 1 5 . 1 1 1 1 MET HG2 H 1 2.579 0.01 . 2 . . . . 1 MET HG2 . 19959 1 6 . 1 1 1 1 MET HG3 H 1 2.478 0.01 . 2 . . . . 1 MET HG3 . 19959 1 7 . 1 1 1 1 MET HE1 H 1 1.819 0.01 . 1 . . . . 1 MET HE1 . 19959 1 8 . 1 1 1 1 MET HE2 H 1 1.819 0.01 . 1 . . . . 1 MET HE2 . 19959 1 9 . 1 1 1 1 MET HE3 H 1 1.819 0.01 . 1 . . . . 1 MET HE3 . 19959 1 10 . 1 1 1 1 MET C C 13 175.190 0.10 . 1 . . . . 1 MET C . 19959 1 11 . 1 1 1 1 MET CA C 13 55.540 0.10 . 1 . . . . 1 MET CA . 19959 1 12 . 1 1 1 1 MET CB C 13 32.200 0.10 . 1 . . . . 1 MET CB . 19959 1 13 . 1 1 2 2 ASP H H 1 8.132 0.01 . 1 . . . . 2 ASP H . 19959 1 14 . 1 1 2 2 ASP HA H 1 4.486 0.01 . 1 . . . . 2 ASP HA . 19959 1 15 . 1 1 2 2 ASP HB2 H 1 2.621 0.01 . 2 . . . . 2 ASP HB2 . 19959 1 16 . 1 1 2 2 ASP HB3 H 1 2.546 0.01 . 2 . . . . 2 ASP HB3 . 19959 1 17 . 1 1 2 2 ASP C C 13 175.100 0.10 . 1 . . . . 2 ASP C . 19959 1 18 . 1 1 2 2 ASP CA C 13 54.490 0.10 . 1 . . . . 2 ASP CA . 19959 1 19 . 1 1 2 2 ASP CB C 13 40.860 0.10 . 1 . . . . 2 ASP CB . 19959 1 20 . 1 1 2 2 ASP N N 15 120.620 0.10 . 1 . . . . 2 ASP N . 19959 1 21 . 1 1 3 3 LYS H H 1 8.066 0.01 . 1 . . . . 3 LYS H . 19959 1 22 . 1 1 3 3 LYS HA H 1 4.262 0.01 . 1 . . . . 3 LYS HA . 19959 1 23 . 1 1 3 3 LYS HB2 H 1 1.766 0.01 . 2 . . . . 3 LYS HB2 . 19959 1 24 . 1 1 3 3 LYS HB3 H 1 1.675 0.01 . 2 . . . . 3 LYS HB3 . 19959 1 25 . 1 1 3 3 LYS HG2 H 1 1.287 0.01 . 2 . . . . 3 LYS HG2 . 19959 1 26 . 1 1 3 3 LYS HG3 H 1 1.360 0.01 . 2 . . . . 3 LYS HG3 . 19959 1 27 . 1 1 3 3 LYS HD2 H 1 1.360 0.01 . 2 . . . . 3 LYS HD2 . 19959 1 28 . 1 1 3 3 LYS HD3 H 1 1.596 0.01 . 2 . . . . 3 LYS HD3 . 19959 1 29 . 1 1 3 3 LYS HE2 H 1 2.921 0.01 . 2 . . . . 3 LYS HE2 . 19959 1 30 . 1 1 3 3 LYS HE3 H 1 2.921 0.01 . 2 . . . . 3 LYS HE3 . 19959 1 31 . 1 1 3 3 LYS C C 13 175.380 0.10 . 1 . . . . 3 LYS C . 19959 1 32 . 1 1 3 3 LYS CA C 13 55.860 0.10 . 1 . . . . 3 LYS CA . 19959 1 33 . 1 1 3 3 LYS CB C 13 32.730 0.10 . 1 . . . . 3 LYS CB . 19959 1 34 . 1 1 3 3 LYS N N 15 120.480 0.10 . 1 . . . . 3 LYS N . 19959 1 35 . 1 1 4 4 ILE H H 1 8.056 0.01 . 1 . . . . 4 ILE H . 19959 1 36 . 1 1 4 4 ILE HA H 1 4.034 0.01 . 1 . . . . 4 ILE HA . 19959 1 37 . 1 1 4 4 ILE HB H 1 1.781 0.01 . 1 . . . . 4 ILE HB . 19959 1 38 . 1 1 4 4 ILE HG12 H 1 1.179 0.01 . 2 . . . . 4 ILE HG11 . 19959 1 39 . 1 1 4 4 ILE HG13 H 1 1.474 0.01 . 2 . . . . 4 ILE HG12 . 19959 1 40 . 1 1 4 4 ILE HG21 H 1 0.794 0.01 . 1 . . . . 4 ILE HG21 . 19959 1 41 . 1 1 4 4 ILE HG22 H 1 0.794 0.01 . 1 . . . . 4 ILE HG22 . 19959 1 42 . 1 1 4 4 ILE HG23 H 1 0.794 0.01 . 1 . . . . 4 ILE HG23 . 19959 1 43 . 1 1 4 4 ILE HD11 H 1 0.854 0.01 . 1 . . . . 4 ILE HD11 . 19959 1 44 . 1 1 4 4 ILE HD12 H 1 0.854 0.01 . 1 . . . . 4 ILE HD12 . 19959 1 45 . 1 1 4 4 ILE HD13 H 1 0.854 0.01 . 1 . . . . 4 ILE HD13 . 19959 1 46 . 1 1 4 4 ILE C C 13 174.700 0.10 . 1 . . . . 4 ILE C . 19959 1 47 . 1 1 4 4 ILE CA C 13 60.550 0.10 . 1 . . . . 4 ILE CA . 19959 1 48 . 1 1 4 4 ILE CB C 13 38.690 0.10 . 1 . . . . 4 ILE CB . 19959 1 49 . 1 1 4 4 ILE N N 15 121.910 0.10 . 1 . . . . 4 ILE N . 19959 1 50 . 1 1 5 5 ASN H H 1 8.422 0.01 . 1 . . . . 5 ASN H . 19959 1 51 . 1 1 5 5 ASN HA H 1 4.891 0.01 . 1 . . . . 5 ASN HA . 19959 1 52 . 1 1 5 5 ASN HB2 H 1 2.795 0.01 . 2 . . . . 5 ASN HB2 . 19959 1 53 . 1 1 5 5 ASN HB3 H 1 2.693 0.01 . 2 . . . . 5 ASN HB3 . 19959 1 54 . 1 1 5 5 ASN HD21 H 1 7.108 0.01 . 1 . . . . 5 ASN HD21 . 19959 1 55 . 1 1 5 5 ASN HD22 H 1 7.566 0.01 . 1 . . . . 5 ASN HD22 . 19959 1 56 . 1 1 5 5 ASN C C 13 173.460 0.10 . 1 . . . . 5 ASN C . 19959 1 57 . 1 1 5 5 ASN CA C 13 50.580 0.10 . 1 . . . . 5 ASN CA . 19959 1 58 . 1 1 5 5 ASN CB C 13 38.680 0.10 . 1 . . . . 5 ASN CB . 19959 1 59 . 1 1 5 5 ASN N N 15 124.830 0.10 . 1 . . . . 5 ASN N . 19959 1 60 . 1 1 6 6 PRO HA H 1 4.224 0.01 . 1 . . . . 6 PRO HA . 19959 1 61 . 1 1 6 6 PRO HB2 H 1 1.852 0.01 . 2 . . . . 6 PRO HB2 . 19959 1 62 . 1 1 6 6 PRO HB3 H 1 2.238 0.01 . 2 . . . . 6 PRO HB3 . 19959 1 63 . 1 1 6 6 PRO HG2 H 1 1.953 0.01 . 2 . . . . 6 PRO HG2 . 19959 1 64 . 1 1 6 6 PRO HG3 H 1 1.953 0.01 . 2 . . . . 6 PRO HG3 . 19959 1 65 . 1 1 6 6 PRO HD2 H 1 3.939 0.01 . 2 . . . . 6 PRO HD2 . 19959 1 66 . 1 1 6 6 PRO HD3 H 1 3.798 0.01 . 2 . . . . 6 PRO HD3 . 19959 1 67 . 1 1 6 6 PRO C C 13 176.670 0.10 . 1 . . . . 6 PRO C . 19959 1 68 . 1 1 6 6 PRO CA C 13 64.480 0.10 . 1 . . . . 6 PRO CA . 19959 1 69 . 1 1 6 6 PRO CB C 13 31.920 0.10 . 1 . . . . 6 PRO CB . 19959 1 70 . 1 1 7 7 ASP H H 1 8.082 0.01 . 1 . . . . 7 ASP H . 19959 1 71 . 1 1 7 7 ASP HA H 1 4.440 0.01 . 1 . . . . 7 ASP HA . 19959 1 72 . 1 1 7 7 ASP HB2 H 1 2.573 0.01 . 2 . . . . 7 ASP HB2 . 19959 1 73 . 1 1 7 7 ASP HB3 H 1 2.651 0.01 . 2 . . . . 7 ASP HB3 . 19959 1 74 . 1 1 7 7 ASP C C 13 176.020 0.10 . 1 . . . . 7 ASP C . 19959 1 75 . 1 1 7 7 ASP CA C 13 55.590 0.10 . 1 . . . . 7 ASP CA . 19959 1 76 . 1 1 7 7 ASP CB C 13 40.460 0.10 . 1 . . . . 7 ASP CB . 19959 1 77 . 1 1 7 7 ASP N N 15 118.190 0.10 . 1 . . . . 7 ASP N . 19959 1 78 . 1 1 8 8 TRP H H 1 7.480 0.01 . 1 . . . . 8 TRP H . 19959 1 79 . 1 1 8 8 TRP HA H 1 4.429 0.01 . 1 . . . . 8 TRP HA . 19959 1 80 . 1 1 8 8 TRP HB2 H 1 3.342 0.01 . 2 . . . . 8 TRP HB2 . 19959 1 81 . 1 1 8 8 TRP HB3 H 1 3.342 0.01 . 2 . . . . 8 TRP HB3 . 19959 1 82 . 1 1 8 8 TRP HD1 H 1 7.341 0.01 . 1 . . . . 8 TRP HD1 . 19959 1 83 . 1 1 8 8 TRP HE1 H 1 10.226 0.01 . 1 . . . . 8 TRP HE1 . 19959 1 84 . 1 1 8 8 TRP HE3 H 1 7.429 0.01 . 1 . . . . 8 TRP HE3 . 19959 1 85 . 1 1 8 8 TRP HZ2 H 1 7.451 0.01 . 1 . . . . 8 TRP HZ2 . 19959 1 86 . 1 1 8 8 TRP HZ3 H 1 7.130 0.01 . 1 . . . . 8 TRP HZ3 . 19959 1 87 . 1 1 8 8 TRP HH2 H 1 7.256 0.01 . 1 . . . . 8 TRP HH2 . 19959 1 88 . 1 1 8 8 TRP C C 13 176.340 0.10 . 1 . . . . 8 TRP C . 19959 1 89 . 1 1 8 8 TRP CA C 13 58.330 0.10 . 1 . . . . 8 TRP CA . 19959 1 90 . 1 1 8 8 TRP CB C 13 28.620 0.10 . 1 . . . . 8 TRP CB . 19959 1 91 . 1 1 8 8 TRP N N 15 119.460 0.10 . 1 . . . . 8 TRP N . 19959 1 92 . 1 1 9 9 ALA H H 1 7.517 0.01 . 1 . . . . 9 ALA H . 19959 1 93 . 1 1 9 9 ALA HA H 1 3.435 0.01 . 1 . . . . 9 ALA HA . 19959 1 94 . 1 1 9 9 ALA HB1 H 1 0.183 0.01 . 1 . . . . 9 ALA HB1 . 19959 1 95 . 1 1 9 9 ALA HB2 H 1 0.183 0.01 . 1 . . . . 9 ALA HB2 . 19959 1 96 . 1 1 9 9 ALA HB3 H 1 0.183 0.01 . 1 . . . . 9 ALA HB3 . 19959 1 97 . 1 1 9 9 ALA C C 13 176.990 0.10 . 1 . . . . 9 ALA C . 19959 1 98 . 1 1 9 9 ALA CA C 13 53.750 0.10 . 1 . . . . 9 ALA CA . 19959 1 99 . 1 1 9 9 ALA CB C 13 17.830 0.10 . 1 . . . . 9 ALA CB . 19959 1 100 . 1 1 9 9 ALA N N 15 121.420 0.10 . 1 . . . . 9 ALA N . 19959 1 101 . 1 1 10 10 LYS H H 1 7.061 0.01 . 1 . . . . 10 LYS H . 19959 1 102 . 1 1 10 10 LYS HA H 1 4.048 0.01 . 1 . . . . 10 LYS HA . 19959 1 103 . 1 1 10 10 LYS HB2 H 1 1.775 0.01 . 2 . . . . 10 LYS HB2 . 19959 1 104 . 1 1 10 10 LYS HB3 H 1 1.775 0.01 . 2 . . . . 10 LYS HB3 . 19959 1 105 . 1 1 10 10 LYS HG2 H 1 1.202 0.01 . 2 . . . . 10 LYS HG2 . 19959 1 106 . 1 1 10 10 LYS HG3 H 1 1.357 0.01 . 2 . . . . 10 LYS HG3 . 19959 1 107 . 1 1 10 10 LYS HD2 H 1 1.571 0.01 . 2 . . . . 10 LYS HD2 . 19959 1 108 . 1 1 10 10 LYS HD3 H 1 1.631 0.01 . 2 . . . . 10 LYS HD3 . 19959 1 109 . 1 1 10 10 LYS HE2 H 1 2.974 0.01 . 2 . . . . 10 LYS HE2 . 19959 1 110 . 1 1 10 10 LYS HE3 H 1 2.974 0.01 . 2 . . . . 10 LYS HE3 . 19959 1 111 . 1 1 10 10 LYS C C 13 175.380 0.10 . 1 . . . . 10 LYS C . 19959 1 112 . 1 1 10 10 LYS CA C 13 57.900 0.10 . 1 . . . . 10 LYS CA . 19959 1 113 . 1 1 10 10 LYS CB C 13 31.800 0.10 . 1 . . . . 10 LYS CB . 19959 1 114 . 1 1 10 10 LYS N N 15 113.110 0.10 . 1 . . . . 10 LYS N . 19959 1 115 . 1 1 11 11 ASP H H 1 7.341 0.01 . 1 . . . . 11 ASP H . 19959 1 116 . 1 1 11 11 ASP HA H 1 4.873 0.01 . 1 . . . . 11 ASP HA . 19959 1 117 . 1 1 11 11 ASP HB2 H 1 2.403 0.01 . 2 . . . . 11 ASP HB2 . 19959 1 118 . 1 1 11 11 ASP HB3 H 1 2.828 0.01 . 2 . . . . 11 ASP HB3 . 19959 1 119 . 1 1 11 11 ASP C C 13 174.770 0.10 . 1 . . . . 11 ASP C . 19959 1 120 . 1 1 11 11 ASP CA C 13 53.700 0.10 . 1 . . . . 11 ASP CA . 19959 1 121 . 1 1 11 11 ASP CB C 13 42.070 0.10 . 1 . . . . 11 ASP CB . 19959 1 122 . 1 1 11 11 ASP N N 15 115.800 0.10 . 1 . . . . 11 ASP N . 19959 1 123 . 1 1 12 12 ILE H H 1 8.009 0.01 . 1 . . . . 12 ILE H . 19959 1 124 . 1 1 12 12 ILE HA H 1 4.402 0.01 . 1 . . . . 12 ILE HA . 19959 1 125 . 1 1 12 12 ILE HB H 1 2.139 0.01 . 1 . . . . 12 ILE HB . 19959 1 126 . 1 1 12 12 ILE HG12 H 1 1.088 0.01 . 2 . . . . 12 ILE HG12 . 19959 1 127 . 1 1 12 12 ILE HG13 H 1 1.009 0.01 . 2 . . . . 12 ILE HG13 . 19959 1 128 . 1 1 12 12 ILE HG21 H 1 0.858 0.01 . 1 . . . . 12 ILE HG21 . 19959 1 129 . 1 1 12 12 ILE HG22 H 1 0.858 0.01 . 1 . . . . 12 ILE HG22 . 19959 1 130 . 1 1 12 12 ILE HG23 H 1 0.858 0.01 . 1 . . . . 12 ILE HG23 . 19959 1 131 . 1 1 12 12 ILE HD11 H 1 0.650 0.01 . 1 . . . . 12 ILE HD11 . 19959 1 132 . 1 1 12 12 ILE HD12 H 1 0.650 0.01 . 1 . . . . 12 ILE HD12 . 19959 1 133 . 1 1 12 12 ILE HD13 H 1 0.650 0.01 . 1 . . . . 12 ILE HD13 . 19959 1 134 . 1 1 12 12 ILE C C 13 172.580 0.10 . 1 . . . . 12 ILE C . 19959 1 135 . 1 1 12 12 ILE CA C 13 57.610 0.10 . 1 . . . . 12 ILE CA . 19959 1 136 . 1 1 12 12 ILE CB C 13 38.660 0.10 . 1 . . . . 12 ILE CB . 19959 1 137 . 1 1 12 12 ILE N N 15 125.190 0.10 . 1 . . . . 12 ILE N . 19959 1 138 . 1 1 13 13 PRO HA H 1 4.189 0.01 . 1 . . . . 13 PRO HA . 19959 1 139 . 1 1 13 13 PRO HB2 H 1 1.682 0.01 . 2 . . . . 13 PRO HB2 . 19959 1 140 . 1 1 13 13 PRO HB3 H 1 2.156 0.01 . 2 . . . . 13 PRO HB3 . 19959 1 141 . 1 1 13 13 PRO HG2 H 1 1.776 0.01 . 2 . . . . 13 PRO HG2 . 19959 1 142 . 1 1 13 13 PRO HG3 H 1 2.018 0.01 . 2 . . . . 13 PRO HG3 . 19959 1 143 . 1 1 13 13 PRO HD2 H 1 3.954 0.01 . 2 . . . . 13 PRO HD2 . 19959 1 144 . 1 1 13 13 PRO HD3 H 1 3.590 0.01 . 2 . . . . 13 PRO HD3 . 19959 1 145 . 1 1 13 13 PRO C C 13 175.320 0.10 . 1 . . . . 13 PRO C . 19959 1 146 . 1 1 13 13 PRO CA C 13 63.010 0.10 . 1 . . . . 13 PRO CA . 19959 1 147 . 1 1 13 13 PRO CB C 13 32.060 0.10 . 1 . . . . 13 PRO CB . 19959 1 148 . 1 1 14 14 CYS H H 1 8.304 0.01 . 1 . . . . 14 CYS H . 19959 1 149 . 1 1 14 14 CYS HA H 1 3.355 0.01 . 1 . . . . 14 CYS HA . 19959 1 150 . 1 1 14 14 CYS HB2 H 1 2.564 0.01 . 1 . . . . 14 CYS HB2 . 19959 1 151 . 1 1 14 14 CYS HB3 H 1 1.763 0.01 . 1 . . . . 14 CYS HB3 . 19959 1 152 . 1 1 14 14 CYS C C 13 176.740 0.10 . 1 . . . . 14 CYS C . 19959 1 153 . 1 1 14 14 CYS CA C 13 61.010 0.10 . 1 . . . . 14 CYS CA . 19959 1 154 . 1 1 14 14 CYS CB C 13 29.650 0.10 . 1 . . . . 14 CYS CB . 19959 1 155 . 1 1 14 14 CYS N N 15 125.300 0.10 . 1 . . . . 14 CYS N . 19959 1 156 . 1 1 15 15 ARG H H 1 8.279 0.01 . 1 . . . . 15 ARG H . 19959 1 157 . 1 1 15 15 ARG HA H 1 3.945 0.01 . 1 . . . . 15 ARG HA . 19959 1 158 . 1 1 15 15 ARG HB2 H 1 1.609 0.01 . 2 . . . . 15 ARG HB2 . 19959 1 159 . 1 1 15 15 ARG HB3 H 1 1.609 0.01 . 2 . . . . 15 ARG HB3 . 19959 1 160 . 1 1 15 15 ARG HG2 H 1 1.488 0.01 . 2 . . . . 15 ARG HG2 . 19959 1 161 . 1 1 15 15 ARG HG3 H 1 1.488 0.01 . 2 . . . . 15 ARG HG3 . 19959 1 162 . 1 1 15 15 ARG HD2 H 1 3.012 0.01 . 2 . . . . 15 ARG HD2 . 19959 1 163 . 1 1 15 15 ARG HD3 H 1 3.012 0.01 . 2 . . . . 15 ARG HD3 . 19959 1 164 . 1 1 15 15 ARG C C 13 176.450 0.10 . 1 . . . . 15 ARG C . 19959 1 165 . 1 1 15 15 ARG CA C 13 58.350 0.10 . 1 . . . . 15 ARG CA . 19959 1 166 . 1 1 15 15 ARG CB C 13 29.640 0.10 . 1 . . . . 15 ARG CB . 19959 1 167 . 1 1 15 15 ARG N N 15 132.160 0.10 . 1 . . . . 15 ARG N . 19959 1 168 . 1 1 16 16 ASN H H 1 8.533 0.01 . 1 . . . . 16 ASN H . 19959 1 169 . 1 1 16 16 ASN HA H 1 4.610 0.01 . 1 . . . . 16 ASN HA . 19959 1 170 . 1 1 16 16 ASN HB2 H 1 3.243 0.01 . 2 . . . . 16 ASN HB2 . 19959 1 171 . 1 1 16 16 ASN HB3 H 1 3.243 0.01 . 2 . . . . 16 ASN HB3 . 19959 1 172 . 1 1 16 16 ASN HD21 H 1 7.149 0.01 . 1 . . . . 16 ASN HD21 . 19959 1 173 . 1 1 16 16 ASN HD22 H 1 8.431 0.01 . 1 . . . . 16 ASN HD22 . 19959 1 174 . 1 1 16 16 ASN C C 13 177.080 0.10 . 1 . . . . 16 ASN C . 19959 1 175 . 1 1 16 16 ASN CA C 13 56.270 0.10 . 1 . . . . 16 ASN CA . 19959 1 176 . 1 1 16 16 ASN CB C 13 37.560 0.10 . 1 . . . . 16 ASN CB . 19959 1 177 . 1 1 16 16 ASN N N 15 118.420 0.10 . 1 . . . . 16 ASN N . 19959 1 178 . 1 1 17 17 ILE H H 1 7.173 0.01 . 1 . . . . 17 ILE H . 19959 1 179 . 1 1 17 17 ILE HA H 1 3.305 0.01 . 1 . . . . 17 ILE HA . 19959 1 180 . 1 1 17 17 ILE HB H 1 2.096 0.01 . 1 . . . . 17 ILE HB . 19959 1 181 . 1 1 17 17 ILE HG12 H 1 1.276 0.01 . 2 . . . . 17 ILE HG12 . 19959 1 182 . 1 1 17 17 ILE HG13 H 1 1.696 0.01 . 2 . . . . 17 ILE HG13 . 19959 1 183 . 1 1 17 17 ILE HG21 H 1 0.823 0.01 . 1 . . . . 17 ILE HG21 . 19959 1 184 . 1 1 17 17 ILE HG22 H 1 0.823 0.01 . 1 . . . . 17 ILE HG22 . 19959 1 185 . 1 1 17 17 ILE HG23 H 1 0.823 0.01 . 1 . . . . 17 ILE HG23 . 19959 1 186 . 1 1 17 17 ILE HD11 H 1 1.041 0.01 . 1 . . . . 17 ILE HD11 . 19959 1 187 . 1 1 17 17 ILE HD12 H 1 1.041 0.01 . 1 . . . . 17 ILE HD12 . 19959 1 188 . 1 1 17 17 ILE HD13 H 1 1.041 0.01 . 1 . . . . 17 ILE HD13 . 19959 1 189 . 1 1 17 17 ILE C C 13 177.530 0.10 . 1 . . . . 17 ILE C . 19959 1 190 . 1 1 17 17 ILE CA C 13 64.480 0.10 . 1 . . . . 17 ILE CA . 19959 1 191 . 1 1 17 17 ILE CB C 13 36.310 0.10 . 1 . . . . 17 ILE CB . 19959 1 192 . 1 1 17 17 ILE N N 15 118.580 0.10 . 1 . . . . 17 ILE N . 19959 1 193 . 1 1 18 18 THR H H 1 7.244 0.01 . 1 . . . . 18 THR H . 19959 1 194 . 1 1 18 18 THR HA H 1 3.800 0.01 . 1 . . . . 18 THR HA . 19959 1 195 . 1 1 18 18 THR HB H 1 4.111 0.01 . 1 . . . . 18 THR HB . 19959 1 196 . 1 1 18 18 THR HG21 H 1 1.113 0.01 . 1 . . . . 18 THR HG21 . 19959 1 197 . 1 1 18 18 THR HG22 H 1 1.113 0.01 . 1 . . . . 18 THR HG22 . 19959 1 198 . 1 1 18 18 THR HG23 H 1 1.113 0.01 . 1 . . . . 18 THR HG23 . 19959 1 199 . 1 1 18 18 THR C C 13 174.330 0.10 . 1 . . . . 18 THR C . 19959 1 200 . 1 1 18 18 THR CA C 13 65.820 0.10 . 1 . . . . 18 THR CA . 19959 1 201 . 1 1 18 18 THR CB C 13 68.620 0.10 . 1 . . . . 18 THR CB . 19959 1 202 . 1 1 18 18 THR N N 15 115.090 0.10 . 1 . . . . 18 THR N . 19959 1 203 . 1 1 19 19 ILE H H 1 7.766 0.01 . 1 . . . . 19 ILE H . 19959 1 204 . 1 1 19 19 ILE HA H 1 3.696 0.01 . 1 . . . . 19 ILE HA . 19959 1 205 . 1 1 19 19 ILE HB H 1 1.180 0.01 . 1 . . . . 19 ILE HB . 19959 1 206 . 1 1 19 19 ILE HG12 H 1 1.251 0.01 . 2 . . . . 19 ILE HG12 . 19959 1 207 . 1 1 19 19 ILE HG13 H 1 0.916 0.01 . 2 . . . . 19 ILE HG13 . 19959 1 208 . 1 1 19 19 ILE HG21 H 1 0.027 0.01 . 1 . . . . 19 ILE HG21 . 19959 1 209 . 1 1 19 19 ILE HG22 H 1 0.027 0.01 . 1 . . . . 19 ILE HG22 . 19959 1 210 . 1 1 19 19 ILE HG23 H 1 0.027 0.01 . 1 . . . . 19 ILE HG23 . 19959 1 211 . 1 1 19 19 ILE HD11 H 1 0.589 0.01 . 1 . . . . 19 ILE HD11 . 19959 1 212 . 1 1 19 19 ILE HD12 H 1 0.589 0.01 . 1 . . . . 19 ILE HD12 . 19959 1 213 . 1 1 19 19 ILE HD13 H 1 0.589 0.01 . 1 . . . . 19 ILE HD13 . 19959 1 214 . 1 1 19 19 ILE C C 13 176.460 0.10 . 1 . . . . 19 ILE C . 19959 1 215 . 1 1 19 19 ILE CA C 13 63.540 0.10 . 1 . . . . 19 ILE CA . 19959 1 216 . 1 1 19 19 ILE CB C 13 39.020 0.10 . 1 . . . . 19 ILE CB . 19959 1 217 . 1 1 19 19 ILE N N 15 117.760 0.10 . 1 . . . . 19 ILE N . 19959 1 218 . 1 1 20 20 TYR H H 1 8.220 0.01 . 1 . . . . 20 TYR H . 19959 1 219 . 1 1 20 20 TYR HA H 1 4.689 0.01 . 1 . . . . 20 TYR HA . 19959 1 220 . 1 1 20 20 TYR HB2 H 1 3.020 0.01 . 1 . . . . 20 TYR HB2 . 19959 1 221 . 1 1 20 20 TYR HB3 H 1 2.898 0.01 . 1 . . . . 20 TYR HB3 . 19959 1 222 . 1 1 20 20 TYR HD1 H 1 7.183 0.01 . 3 . . . . 20 TYR HD1 . 19959 1 223 . 1 1 20 20 TYR HD2 H 1 7.183 0.01 . 3 . . . . 20 TYR HD2 . 19959 1 224 . 1 1 20 20 TYR HE1 H 1 6.779 0.01 . 3 . . . . 20 TYR HE1 . 19959 1 225 . 1 1 20 20 TYR HE2 H 1 6.779 0.01 . 3 . . . . 20 TYR HE2 . 19959 1 226 . 1 1 20 20 TYR C C 13 175.800 0.10 . 1 . . . . 20 TYR C . 19959 1 227 . 1 1 20 20 TYR CA C 13 58.130 0.10 . 1 . . . . 20 TYR CA . 19959 1 228 . 1 1 20 20 TYR CB C 13 39.610 0.10 . 1 . . . . 20 TYR CB . 19959 1 229 . 1 1 20 20 TYR N N 15 115.040 0.10 . 1 . . . . 20 TYR N . 19959 1 230 . 1 1 21 21 GLY H H 1 7.811 0.01 . 1 . . . . 21 GLY H . 19959 1 231 . 1 1 21 21 GLY HA2 H 1 4.455 0.01 . 2 . . . . 21 GLY HA2 . 19959 1 232 . 1 1 21 21 GLY HA3 H 1 3.882 0.01 . 2 . . . . 21 GLY HA3 . 19959 1 233 . 1 1 21 21 GLY C C 13 171.940 0.10 . 1 . . . . 21 GLY C . 19959 1 234 . 1 1 21 21 GLY CA C 13 45.350 0.10 . 1 . . . . 21 GLY CA . 19959 1 235 . 1 1 21 21 GLY N N 15 107.880 0.10 . 1 . . . . 21 GLY N . 19959 1 236 . 1 1 22 22 TYR H H 1 7.314 0.01 . 1 . . . . 22 TYR H . 19959 1 237 . 1 1 22 22 TYR HA H 1 4.553 0.01 . 1 . . . . 22 TYR HA . 19959 1 238 . 1 1 22 22 TYR HB2 H 1 3.039 0.01 . 1 . . . . 22 TYR HB2 . 19959 1 239 . 1 1 22 22 TYR HB3 H 1 2.897 0.01 . 1 . . . . 22 TYR HB3 . 19959 1 240 . 1 1 22 22 TYR HD1 H 1 6.807 0.01 . 3 . . . . 22 TYR HD1 . 19959 1 241 . 1 1 22 22 TYR HD2 H 1 6.807 0.01 . 3 . . . . 22 TYR HD2 . 19959 1 242 . 1 1 22 22 TYR HE1 H 1 6.672 0.01 . 3 . . . . 22 TYR HE1 . 19959 1 243 . 1 1 22 22 TYR HE2 H 1 6.672 0.01 . 3 . . . . 22 TYR HE2 . 19959 1 244 . 1 1 22 22 TYR C C 13 170.340 0.10 . 1 . . . . 22 TYR C . 19959 1 245 . 1 1 22 22 TYR CA C 13 55.990 0.10 . 1 . . . . 22 TYR CA . 19959 1 246 . 1 1 22 22 TYR CB C 13 39.350 0.10 . 1 . . . . 22 TYR CB . 19959 1 247 . 1 1 22 22 TYR N N 15 115.990 0.10 . 1 . . . . 22 TYR N . 19959 1 248 . 1 1 23 23 CYS H H 1 9.232 0.01 . 1 . . . . 23 CYS H . 19959 1 249 . 1 1 23 23 CYS HA H 1 4.528 0.01 . 1 . . . . 23 CYS HA . 19959 1 250 . 1 1 23 23 CYS HB2 H 1 2.986 0.01 . 2 . . . . 23 CYS HB2 . 19959 1 251 . 1 1 23 23 CYS HB3 H 1 2.986 0.01 . 2 . . . . 23 CYS HB3 . 19959 1 252 . 1 1 23 23 CYS C C 13 175.900 0.10 . 1 . . . . 23 CYS C . 19959 1 253 . 1 1 23 23 CYS CA C 13 57.850 0.10 . 1 . . . . 23 CYS CA . 19959 1 254 . 1 1 23 23 CYS CB C 13 31.800 0.10 . 1 . . . . 23 CYS CB . 19959 1 255 . 1 1 23 23 CYS N N 15 123.440 0.10 . 1 . . . . 23 CYS N . 19959 1 256 . 1 1 24 24 LYS H H 1 8.430 0.01 . 1 . . . . 24 LYS H . 19959 1 257 . 1 1 24 24 LYS HA H 1 4.210 0.01 . 1 . . . . 24 LYS HA . 19959 1 258 . 1 1 24 24 LYS HB2 H 1 1.769 0.01 . 2 . . . . 24 LYS HB2 . 19959 1 259 . 1 1 24 24 LYS HB3 H 1 1.692 0.01 . 2 . . . . 24 LYS HB3 . 19959 1 260 . 1 1 24 24 LYS HG2 H 1 1.380 0.01 . 2 . . . . 24 LYS HG2 . 19959 1 261 . 1 1 24 24 LYS HG3 H 1 1.285 0.01 . 2 . . . . 24 LYS HG3 . 19959 1 262 . 1 1 24 24 LYS HD2 H 1 1.614 0.01 . 2 . . . . 24 LYS HD2 . 19959 1 263 . 1 1 24 24 LYS HD3 H 1 1.614 0.01 . 2 . . . . 24 LYS HD3 . 19959 1 264 . 1 1 24 24 LYS HE2 H 1 2.924 0.01 . 2 . . . . 24 LYS HE2 . 19959 1 265 . 1 1 24 24 LYS HE3 H 1 2.924 0.01 . 2 . . . . 24 LYS HE3 . 19959 1 266 . 1 1 24 24 LYS C C 13 176.000 0.10 . 1 . . . . 24 LYS C . 19959 1 267 . 1 1 24 24 LYS CA C 13 58.360 0.10 . 1 . . . . 24 LYS CA . 19959 1 268 . 1 1 24 24 LYS CB C 13 32.390 0.10 . 1 . . . . 24 LYS CB . 19959 1 269 . 1 1 25 25 LYS H H 1 8.176 0.01 . 1 . . . . 25 LYS H . 19959 1 270 . 1 1 25 25 LYS HA H 1 4.397 0.01 . 1 . . . . 25 LYS HA . 19959 1 271 . 1 1 25 25 LYS HB2 H 1 1.995 0.01 . 1 . . . . 25 LYS HB2 . 19959 1 272 . 1 1 25 25 LYS HB3 H 1 1.559 0.01 . 1 . . . . 25 LYS HB3 . 19959 1 273 . 1 1 25 25 LYS HG2 H 1 1.436 0.01 . 2 . . . . 25 LYS HG2 . 19959 1 274 . 1 1 25 25 LYS HG3 H 1 1.295 0.01 . 2 . . . . 25 LYS HG3 . 19959 1 275 . 1 1 25 25 LYS HD2 H 1 1.598 0.01 . 2 . . . . 25 LYS HD2 . 19959 1 276 . 1 1 25 25 LYS HD3 H 1 1.825 0.01 . 2 . . . . 25 LYS HD3 . 19959 1 277 . 1 1 25 25 LYS HE2 H 1 2.849 0.01 . 2 . . . . 25 LYS HE2 . 19959 1 278 . 1 1 25 25 LYS HE3 H 1 2.849 0.01 . 2 . . . . 25 LYS HE3 . 19959 1 279 . 1 1 25 25 LYS C C 13 176.430 0.10 . 1 . . . . 25 LYS C . 19959 1 280 . 1 1 25 25 LYS CA C 13 54.810 0.10 . 1 . . . . 25 LYS CA . 19959 1 281 . 1 1 25 25 LYS CB C 13 32.130 0.10 . 1 . . . . 25 LYS CB . 19959 1 282 . 1 1 25 25 LYS N N 15 117.830 0.10 . 1 . . . . 25 LYS N . 19959 1 283 . 1 1 26 26 GLU H H 1 7.588 0.01 . 1 . . . . 26 GLU H . 19959 1 284 . 1 1 26 26 GLU HA H 1 3.278 0.01 . 1 . . . . 26 GLU HA . 19959 1 285 . 1 1 26 26 GLU HB2 H 1 2.127 0.01 . 2 . . . . 26 GLU HB2 . 19959 1 286 . 1 1 26 26 GLU HB3 H 1 1.767 0.01 . 2 . . . . 26 GLU HB3 . 19959 1 287 . 1 1 26 26 GLU HG2 H 1 1.418 0.01 . 2 . . . . 26 GLU HG2 . 19959 1 288 . 1 1 26 26 GLU HG3 H 1 1.418 0.01 . 2 . . . . 26 GLU HG3 . 19959 1 289 . 1 1 26 26 GLU C C 13 176.900 0.10 . 1 . . . . 26 GLU C . 19959 1 290 . 1 1 26 26 GLU CA C 13 60.770 0.10 . 1 . . . . 26 GLU CA . 19959 1 291 . 1 1 26 26 GLU CB C 13 29.560 0.10 . 1 . . . . 26 GLU CB . 19959 1 292 . 1 1 26 26 GLU N N 15 127.220 0.10 . 1 . . . . 26 GLU N . 19959 1 293 . 1 1 27 27 LYS H H 1 8.603 0.01 . 1 . . . . 27 LYS H . 19959 1 294 . 1 1 27 27 LYS HA H 1 4.406 0.01 . 1 . . . . 27 LYS HA . 19959 1 295 . 1 1 27 27 LYS HB2 H 1 2.031 0.01 . 1 . . . . 27 LYS HB2 . 19959 1 296 . 1 1 27 27 LYS HB3 H 1 1.704 0.01 . 1 . . . . 27 LYS HB3 . 19959 1 297 . 1 1 27 27 LYS HG2 H 1 1.357 0.01 . 2 . . . . 27 LYS HG2 . 19959 1 298 . 1 1 27 27 LYS HG3 H 1 1.357 0.01 . 2 . . . . 27 LYS HG3 . 19959 1 299 . 1 1 27 27 LYS HD2 H 1 1.596 0.01 . 2 . . . . 27 LYS HD2 . 19959 1 300 . 1 1 27 27 LYS HD3 H 1 1.596 0.01 . 2 . . . . 27 LYS HD3 . 19959 1 301 . 1 1 27 27 LYS HE2 H 1 2.932 0.01 . 2 . . . . 27 LYS HE2 . 19959 1 302 . 1 1 27 27 LYS HE3 H 1 2.932 0.01 . 2 . . . . 27 LYS HE3 . 19959 1 303 . 1 1 27 27 LYS C C 13 175.420 0.10 . 1 . . . . 27 LYS C . 19959 1 304 . 1 1 27 27 LYS CA C 13 55.910 0.10 . 1 . . . . 27 LYS CA . 19959 1 305 . 1 1 27 27 LYS CB C 13 31.480 0.10 . 1 . . . . 27 LYS CB . 19959 1 306 . 1 1 27 27 LYS N N 15 115.670 0.10 . 1 . . . . 27 LYS N . 19959 1 307 . 1 1 28 28 GLU H H 1 7.570 0.01 . 1 . . . . 28 GLU H . 19959 1 308 . 1 1 28 28 GLU HA H 1 4.521 0.01 . 1 . . . . 28 GLU HA . 19959 1 309 . 1 1 28 28 GLU HB2 H 1 2.261 0.01 . 1 . . . . 28 GLU HB2 . 19959 1 310 . 1 1 28 28 GLU HB3 H 1 1.577 0.01 . 1 . . . . 28 GLU HB3 . 19959 1 311 . 1 1 28 28 GLU HG2 H 1 2.125 0.01 . 2 . . . . 28 GLU HG2 . 19959 1 312 . 1 1 28 28 GLU HG3 H 1 2.125 0.01 . 2 . . . . 28 GLU HG3 . 19959 1 313 . 1 1 28 28 GLU C C 13 175.570 0.10 . 1 . . . . 28 GLU C . 19959 1 314 . 1 1 28 28 GLU CA C 13 54.670 0.10 . 1 . . . . 28 GLU CA . 19959 1 315 . 1 1 28 28 GLU CB C 13 30.770 0.10 . 1 . . . . 28 GLU CB . 19959 1 316 . 1 1 28 28 GLU N N 15 118.630 0.10 . 1 . . . . 28 GLU N . 19959 1 317 . 1 1 29 29 GLY H H 1 8.081 0.01 . 1 . . . . 29 GLY H . 19959 1 318 . 1 1 29 29 GLY HA2 H 1 4.266 0.01 . 2 . . . . 29 GLY HA2 . 19959 1 319 . 1 1 29 29 GLY HA3 H 1 3.578 0.01 . 2 . . . . 29 GLY HA3 . 19959 1 320 . 1 1 29 29 GLY C C 13 173.680 0.10 . 1 . . . . 29 GLY C . 19959 1 321 . 1 1 29 29 GLY CA C 13 45.330 0.10 . 1 . . . . 29 GLY CA . 19959 1 322 . 1 1 29 29 GLY N N 15 107.020 0.10 . 1 . . . . 29 GLY N . 19959 1 323 . 1 1 30 30 CYS H H 1 7.674 0.01 . 1 . . . . 30 CYS H . 19959 1 324 . 1 1 30 30 CYS HA H 1 4.489 0.01 . 1 . . . . 30 CYS HA . 19959 1 325 . 1 1 30 30 CYS HB2 H 1 2.609 0.01 . 1 . . . . 30 CYS HB2 . 19959 1 326 . 1 1 30 30 CYS HB3 H 1 2.680 0.01 . 1 . . . . 30 CYS HB3 . 19959 1 327 . 1 1 30 30 CYS C C 13 175.530 0.10 . 1 . . . . 30 CYS C . 19959 1 328 . 1 1 30 30 CYS CA C 13 57.860 0.10 . 1 . . . . 30 CYS CA . 19959 1 329 . 1 1 30 30 CYS CB C 13 30.280 0.10 . 1 . . . . 30 CYS CB . 19959 1 330 . 1 1 30 30 CYS N N 15 124.160 0.10 . 1 . . . . 30 CYS N . 19959 1 331 . 1 1 31 31 PRO HA H 1 4.478 0.01 . 1 . . . . 31 PRO HA . 19959 1 332 . 1 1 31 31 PRO HB2 H 1 1.571 0.01 . 2 . . . . 31 PRO HB2 . 19959 1 333 . 1 1 31 31 PRO HB3 H 1 1.891 0.01 . 2 . . . . 31 PRO HB3 . 19959 1 334 . 1 1 31 31 PRO HG2 H 1 1.719 0.01 . 2 . . . . 31 PRO HG2 . 19959 1 335 . 1 1 31 31 PRO HG3 H 1 1.719 0.01 . 2 . . . . 31 PRO HG3 . 19959 1 336 . 1 1 31 31 PRO HD2 H 1 3.827 0.01 . 2 . . . . 31 PRO HD2 . 19959 1 337 . 1 1 31 31 PRO HD3 H 1 3.991 0.01 . 2 . . . . 31 PRO HD3 . 19959 1 338 . 1 1 31 31 PRO C C 13 174.850 0.10 . 1 . . . . 31 PRO C . 19959 1 339 . 1 1 31 31 PRO CA C 13 63.830 0.10 . 1 . . . . 31 PRO CA . 19959 1 340 . 1 1 31 31 PRO CB C 13 32.110 0.10 . 1 . . . . 31 PRO CB . 19959 1 341 . 1 1 32 32 PHE H H 1 7.556 0.01 . 1 . . . . 32 PHE H . 19959 1 342 . 1 1 32 32 PHE HA H 1 4.615 0.01 . 1 . . . . 32 PHE HA . 19959 1 343 . 1 1 32 32 PHE HB2 H 1 2.421 0.01 . 2 . . . . 32 PHE HB2 . 19959 1 344 . 1 1 32 32 PHE HB3 H 1 3.205 0.01 . 2 . . . . 32 PHE HB3 . 19959 1 345 . 1 1 32 32 PHE HD1 H 1 7.646 0.01 . 3 . . . . 32 PHE HD1 . 19959 1 346 . 1 1 32 32 PHE HD2 H 1 7.646 0.01 . 3 . . . . 32 PHE HD2 . 19959 1 347 . 1 1 32 32 PHE HE1 H 1 7.311 0.01 . 3 . . . . 32 PHE HE1 . 19959 1 348 . 1 1 32 32 PHE HE2 H 1 7.311 0.01 . 3 . . . . 32 PHE HE2 . 19959 1 349 . 1 1 32 32 PHE HZ H 1 7.423 0.01 . 1 . . . . 32 PHE HZ . 19959 1 350 . 1 1 32 32 PHE C C 13 172.190 0.10 . 1 . . . . 32 PHE C . 19959 1 351 . 1 1 32 32 PHE CA C 13 58.280 0.10 . 1 . . . . 32 PHE CA . 19959 1 352 . 1 1 32 32 PHE CB C 13 39.310 0.10 . 1 . . . . 32 PHE CB . 19959 1 353 . 1 1 32 32 PHE N N 15 119.600 0.10 . 1 . . . . 32 PHE N . 19959 1 354 . 1 1 33 33 LYS H H 1 8.325 0.01 . 1 . . . . 33 LYS H . 19959 1 355 . 1 1 33 33 LYS HA H 1 4.227 0.01 . 1 . . . . 33 LYS HA . 19959 1 356 . 1 1 33 33 LYS HB2 H 1 1.765 0.01 . 2 . . . . 33 LYS HB2 . 19959 1 357 . 1 1 33 33 LYS HB3 H 1 1.639 0.01 . 2 . . . . 33 LYS HB3 . 19959 1 358 . 1 1 33 33 LYS HG2 H 1 1.266 0.01 . 2 . . . . 33 LYS HG2 . 19959 1 359 . 1 1 33 33 LYS HG3 H 1 1.430 0.01 . 2 . . . . 33 LYS HG3 . 19959 1 360 . 1 1 33 33 LYS HD2 H 1 1.490 0.01 . 2 . . . . 33 LYS HD2 . 19959 1 361 . 1 1 33 33 LYS HD3 H 1 1.599 0.01 . 2 . . . . 33 LYS HD3 . 19959 1 362 . 1 1 33 33 LYS HE2 H 1 2.903 0.01 . 2 . . . . 33 LYS HE2 . 19959 1 363 . 1 1 33 33 LYS HE3 H 1 2.862 0.01 . 2 . . . . 33 LYS HE3 . 19959 1 364 . 1 1 33 33 LYS C C 13 176.790 0.10 . 1 . . . . 33 LYS C . 19959 1 365 . 1 1 33 33 LYS CA C 13 57.000 0.10 . 1 . . . . 33 LYS CA . 19959 1 366 . 1 1 33 33 LYS CB C 13 33.130 0.10 . 1 . . . . 33 LYS CB . 19959 1 367 . 1 1 33 33 LYS N N 15 118.700 0.10 . 1 . . . . 33 LYS N . 19959 1 368 . 1 1 34 34 HIS H H 1 9.096 0.01 . 1 . . . . 34 HIS H . 19959 1 369 . 1 1 34 34 HIS HA H 1 4.697 0.01 . 1 . . . . 34 HIS HA . 19959 1 370 . 1 1 34 34 HIS HB2 H 1 3.412 0.01 . 1 . . . . 34 HIS HB2 . 19959 1 371 . 1 1 34 34 HIS HB3 H 1 2.944 0.01 . 1 . . . . 34 HIS HB3 . 19959 1 372 . 1 1 34 34 HIS HD2 H 1 6.718 0.01 . 1 . . . . 34 HIS HD2 . 19959 1 373 . 1 1 34 34 HIS HE1 H 1 7.875 0.01 . 1 . . . . 34 HIS HE1 . 19959 1 374 . 1 1 34 34 HIS C C 13 172.680 0.10 . 1 . . . . 34 HIS C . 19959 1 375 . 1 1 34 34 HIS CA C 13 56.860 0.10 . 1 . . . . 34 HIS CA . 19959 1 376 . 1 1 34 34 HIS CB C 13 29.150 0.10 . 1 . . . . 34 HIS CB . 19959 1 377 . 1 1 34 34 HIS N N 15 125.610 0.10 . 1 . . . . 34 HIS N . 19959 1 378 . 1 1 35 35 SER H H 1 7.859 0.01 . 1 . . . . 35 SER H . 19959 1 379 . 1 1 35 35 SER HA H 1 4.510 0.01 . 1 . . . . 35 SER HA . 19959 1 380 . 1 1 35 35 SER HB2 H 1 3.847 0.01 . 2 . . . . 35 SER HB2 . 19959 1 381 . 1 1 35 35 SER HB3 H 1 3.876 0.01 . 2 . . . . 35 SER HB3 . 19959 1 382 . 1 1 35 35 SER C C 13 172.730 0.10 . 1 . . . . 35 SER C . 19959 1 383 . 1 1 35 35 SER CA C 13 57.940 0.10 . 1 . . . . 35 SER CA . 19959 1 384 . 1 1 35 35 SER CB C 13 64.110 0.10 . 1 . . . . 35 SER CB . 19959 1 385 . 1 1 35 35 SER N N 15 115.050 0.10 . 1 . . . . 35 SER N . 19959 1 386 . 1 1 36 36 ASP H H 1 8.546 0.01 . 1 . . . . 36 ASP H . 19959 1 387 . 1 1 36 36 ASP HA H 1 4.625 0.01 . 1 . . . . 36 ASP HA . 19959 1 388 . 1 1 36 36 ASP HB2 H 1 2.697 0.01 . 2 . . . . 36 ASP HB2 . 19959 1 389 . 1 1 36 36 ASP HB3 H 1 2.612 0.01 . 2 . . . . 36 ASP HB3 . 19959 1 390 . 1 1 36 36 ASP C C 13 175.110 0.10 . 1 . . . . 36 ASP C . 19959 1 391 . 1 1 36 36 ASP CA C 13 54.110 0.10 . 1 . . . . 36 ASP CA . 19959 1 392 . 1 1 36 36 ASP CB C 13 41.200 0.10 . 1 . . . . 36 ASP CB . 19959 1 393 . 1 1 36 36 ASP N N 15 121.530 0.10 . 1 . . . . 36 ASP N . 19959 1 394 . 1 1 37 37 ASN H H 1 8.476 0.01 . 1 . . . . 37 ASN H . 19959 1 395 . 1 1 37 37 ASN HA H 1 4.752 0.01 . 1 . . . . 37 ASN HA . 19959 1 396 . 1 1 37 37 ASN HB2 H 1 2.826 0.01 . 2 . . . . 37 ASN HB2 . 19959 1 397 . 1 1 37 37 ASN HB3 H 1 2.742 0.01 . 2 . . . . 37 ASN HB3 . 19959 1 398 . 1 1 37 37 ASN HD21 H 1 6.896 0.01 . 1 . . . . 37 ASN HD21 . 19959 1 399 . 1 1 37 37 ASN HD22 H 1 7.599 0.01 . 1 . . . . 37 ASN HD22 . 19959 1 400 . 1 1 37 37 ASN C C 13 174.790 0.10 . 1 . . . . 37 ASN C . 19959 1 401 . 1 1 37 37 ASN CA C 13 53.310 0.10 . 1 . . . . 37 ASN CA . 19959 1 402 . 1 1 37 37 ASN CB C 13 38.620 0.10 . 1 . . . . 37 ASN CB . 19959 1 403 . 1 1 37 37 ASN N N 15 119.270 0.10 . 1 . . . . 37 ASN N . 19959 1 404 . 1 1 38 38 THR H H 1 8.305 0.01 . 1 . . . . 38 THR H . 19959 1 405 . 1 1 38 38 THR HA H 1 4.343 0.01 . 1 . . . . 38 THR HA . 19959 1 406 . 1 1 38 38 THR HB H 1 4.231 0.01 . 1 . . . . 38 THR HB . 19959 1 407 . 1 1 38 38 THR HG21 H 1 1.179 0.01 . 1 . . . . 38 THR HG21 . 19959 1 408 . 1 1 38 38 THR HG22 H 1 1.179 0.01 . 1 . . . . 38 THR HG22 . 19959 1 409 . 1 1 38 38 THR HG23 H 1 1.179 0.01 . 1 . . . . 38 THR HG23 . 19959 1 410 . 1 1 38 38 THR C C 13 173.980 0.10 . 1 . . . . 38 THR C . 19959 1 411 . 1 1 38 38 THR CA C 13 62.280 0.10 . 1 . . . . 38 THR CA . 19959 1 412 . 1 1 38 38 THR CB C 13 69.630 0.10 . 1 . . . . 38 THR CB . 19959 1 413 . 1 1 38 38 THR N N 15 114.420 0.10 . 1 . . . . 38 THR N . 19959 1 414 . 1 1 39 39 THR H H 1 8.141 0.01 . 1 . . . . 39 THR H . 19959 1 415 . 1 1 39 39 THR HA H 1 4.313 0.01 . 1 . . . . 39 THR HA . 19959 1 416 . 1 1 39 39 THR HB H 1 4.180 0.01 . 1 . . . . 39 THR HB . 19959 1 417 . 1 1 39 39 THR HG21 H 1 1.173 0.01 . 1 . . . . 39 THR HG21 . 19959 1 418 . 1 1 39 39 THR HG22 H 1 1.173 0.01 . 1 . . . . 39 THR HG22 . 19959 1 419 . 1 1 39 39 THR HG23 H 1 1.173 0.01 . 1 . . . . 39 THR HG23 . 19959 1 420 . 1 1 39 39 THR C C 13 173.140 0.10 . 1 . . . . 39 THR C . 19959 1 421 . 1 1 39 39 THR CA C 13 61.860 0.10 . 1 . . . . 39 THR CA . 19959 1 422 . 1 1 39 39 THR CB C 13 69.630 0.10 . 1 . . . . 39 THR CB . 19959 1 423 . 1 1 39 39 THR N N 15 116.530 0.10 . 1 . . . . 39 THR N . 19959 1 424 . 1 1 40 40 ALA H H 1 8.318 0.01 . 1 . . . . 40 ALA H . 19959 1 425 . 1 1 40 40 ALA HA H 1 4.296 0.01 . 1 . . . . 40 ALA HA . 19959 1 426 . 1 1 40 40 ALA HB1 H 1 1.382 0.01 . 1 . . . . 40 ALA HB1 . 19959 1 427 . 1 1 40 40 ALA HB2 H 1 1.382 0.01 . 1 . . . . 40 ALA HB2 . 19959 1 428 . 1 1 40 40 ALA HB3 H 1 1.382 0.01 . 1 . . . . 40 ALA HB3 . 19959 1 429 . 1 1 40 40 ALA C C 13 176.090 0.10 . 1 . . . . 40 ALA C . 19959 1 430 . 1 1 40 40 ALA CA C 13 52.490 0.10 . 1 . . . . 40 ALA CA . 19959 1 431 . 1 1 40 40 ALA CB C 13 19.160 0.10 . 1 . . . . 40 ALA CB . 19959 1 432 . 1 1 40 40 ALA N N 15 127.440 0.10 . 1 . . . . 40 ALA N . 19959 1 433 . 1 1 41 41 THR H H 1 7.759 0.01 . 1 . . . . 41 THR H . 19959 1 434 . 1 1 41 41 THR HA H 1 4.092 0.01 . 1 . . . . 41 THR HA . 19959 1 435 . 1 1 41 41 THR HB H 1 4.195 0.01 . 1 . . . . 41 THR HB . 19959 1 436 . 1 1 41 41 THR HG21 H 1 1.118 0.01 . 1 . . . . 41 THR HG21 . 19959 1 437 . 1 1 41 41 THR HG22 H 1 1.118 0.01 . 1 . . . . 41 THR HG22 . 19959 1 438 . 1 1 41 41 THR HG23 H 1 1.118 0.01 . 1 . . . . 41 THR HG23 . 19959 1 439 . 1 1 41 41 THR C C 13 178.440 0.10 . 1 . . . . 41 THR C . 19959 1 440 . 1 1 41 41 THR CA C 13 62.850 0.10 . 1 . . . . 41 THR CA . 19959 1 441 . 1 1 41 41 THR CB C 13 70.710 0.10 . 1 . . . . 41 THR CB . 19959 1 442 . 1 1 41 41 THR N N 15 118.740 0.10 . 1 . . . . 41 THR N . 19959 1 stop_ save_