data_53839 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53839 _Entry.Title ; Drosophila SPT5 CTR1 with pThr Chemical Shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-06-04 _Entry.Accession_date 2026-06-04 _Entry.Last_release_date 2026-06-09 _Entry.Original_release_date 2026-06-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Carbon-13 and nitrogen-15 chemical shift assignments for Drosophila SPT5 C-terminal region 1, phosphorylated by P-TEFb.' _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.ORCID _Entry_author.Entry_ID 1 Rong Hu . . . . 53839 2 Scott Showalter . A. . 0000-0001-5179-032X 53839 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53839 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 281 53839 '15N chemical shifts' 83 53839 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 . . 2026-10-17 . original BMRB . 53839 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53838 'Drosophila SPT5 CTR1 Chemical Shifts' 53839 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53839 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42622275 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Multisite Threonine Phosphorylation in the SPT5 C-Terminal Region 1 Enables Sequence-Dependent Regulation without Global Structural Remodeling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full . _Citation.Journal_volume 130 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5207 _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 8409 _Citation.Page_last 8422 _Citation.Year 2026 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rong Hu . . . . 53839 1 2 Emery Usher . T. . . 53839 1 3 Olivia Fraser . A. . . 53839 1 4 Wei Chen . . . . 53839 1 5 Alex Holehouse . S. . . 53839 1 6 Scott Showalter . A. . . 53839 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53839 _Assembly.ID 1 _Assembly.Name SPT5-CTR1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 SPT5-CTR1 1 $entity_1 . . yes native no no . . . 53839 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53839 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SNAGSVSTYGRTPARTPGYG AQXPSYTAAGSKXPLVGSQX PNWDTDTRTPYGTMXPSHDG SMXPRHGAWDPTANTXPARN NDFDYSLE ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'Non-standard residues (labeled as X in the sequence) are pThr (TPO) residues.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 793 SER . 53839 1 2 794 ASN . 53839 1 3 795 ALA . 53839 1 4 796 GLY . 53839 1 5 797 SER . 53839 1 6 798 VAL . 53839 1 7 799 SER . 53839 1 8 800 THR . 53839 1 9 801 TYR . 53839 1 10 802 GLY . 53839 1 11 803 ARG . 53839 1 12 804 THR . 53839 1 13 805 PRO . 53839 1 14 806 ALA . 53839 1 15 807 ARG . 53839 1 16 808 THR . 53839 1 17 809 PRO . 53839 1 18 810 GLY . 53839 1 19 811 TYR . 53839 1 20 812 GLY . 53839 1 21 813 ALA . 53839 1 22 814 GLN . 53839 1 23 815 TPO . 53839 1 24 816 PRO . 53839 1 25 817 SER . 53839 1 26 818 TYR . 53839 1 27 819 THR . 53839 1 28 820 ALA . 53839 1 29 821 ALA . 53839 1 30 822 GLY . 53839 1 31 823 SER . 53839 1 32 824 LYS . 53839 1 33 825 TPO . 53839 1 34 826 PRO . 53839 1 35 827 LEU . 53839 1 36 828 VAL . 53839 1 37 829 GLY . 53839 1 38 830 SER . 53839 1 39 831 GLN . 53839 1 40 832 TPO . 53839 1 41 833 PRO . 53839 1 42 834 ASN . 53839 1 43 835 TRP . 53839 1 44 836 ASP . 53839 1 45 837 THR . 53839 1 46 838 ASP . 53839 1 47 839 THR . 53839 1 48 840 ARG . 53839 1 49 841 THR . 53839 1 50 842 PRO . 53839 1 51 843 TYR . 53839 1 52 844 GLY . 53839 1 53 845 THR . 53839 1 54 846 MET . 53839 1 55 847 TPO . 53839 1 56 848 PRO . 53839 1 57 849 SER . 53839 1 58 850 HIS . 53839 1 59 851 ASP . 53839 1 60 852 GLY . 53839 1 61 853 SER . 53839 1 62 854 MET . 53839 1 63 855 TPO . 53839 1 64 856 PRO . 53839 1 65 857 ARG . 53839 1 66 858 HIS . 53839 1 67 859 GLY . 53839 1 68 860 ALA . 53839 1 69 861 TRP . 53839 1 70 862 ASP . 53839 1 71 863 PRO . 53839 1 72 864 THR . 53839 1 73 865 ALA . 53839 1 74 866 ASN . 53839 1 75 867 THR . 53839 1 76 868 TPO . 53839 1 77 869 PRO . 53839 1 78 870 ALA . 53839 1 79 871 ARG . 53839 1 80 872 ASN . 53839 1 81 873 ASN . 53839 1 82 874 ASP . 53839 1 83 875 PHE . 53839 1 84 876 ASP . 53839 1 85 877 TYR . 53839 1 86 878 SER . 53839 1 87 879 LEU . 53839 1 88 880 GLU . 53839 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 . SER 1 1 53839 1 . ASN 2 2 53839 1 . ALA 3 3 53839 1 . GLY 4 4 53839 1 . SER 5 5 53839 1 . VAL 6 6 53839 1 . SER 7 7 53839 1 . THR 8 8 53839 1 . TYR 9 9 53839 1 . GLY 10 10 53839 1 . ARG 11 11 53839 1 . THR 12 12 53839 1 . PRO 13 13 53839 1 . ALA 14 14 53839 1 . ARG 15 15 53839 1 . THR 16 16 53839 1 . PRO 17 17 53839 1 . GLY 18 18 53839 1 . TYR 19 19 53839 1 . GLY 20 20 53839 1 . ALA 21 21 53839 1 . GLN 22 22 53839 1 . TPO 23 23 53839 1 . PRO 24 24 53839 1 . SER 25 25 53839 1 . TYR 26 26 53839 1 . THR 27 27 53839 1 . ALA 28 28 53839 1 . ALA 29 29 53839 1 . GLY 30 30 53839 1 . SER 31 31 53839 1 . LYS 32 32 53839 1 . TPO 33 33 53839 1 . PRO 34 34 53839 1 . LEU 35 35 53839 1 . VAL 36 36 53839 1 . GLY 37 37 53839 1 . SER 38 38 53839 1 . GLN 39 39 53839 1 . TPO 40 40 53839 1 . PRO 41 41 53839 1 . ASN 42 42 53839 1 . TRP 43 43 53839 1 . ASP 44 44 53839 1 . THR 45 45 53839 1 . ASP 46 46 53839 1 . THR 47 47 53839 1 . ARG 48 48 53839 1 . THR 49 49 53839 1 . PRO 50 50 53839 1 . TYR 51 51 53839 1 . GLY 52 52 53839 1 . THR 53 53 53839 1 . MET 54 54 53839 1 . TPO 55 55 53839 1 . PRO 56 56 53839 1 . SER 57 57 53839 1 . HIS 58 58 53839 1 . ASP 59 59 53839 1 . GLY 60 60 53839 1 . SER 61 61 53839 1 . MET 62 62 53839 1 . TPO 63 63 53839 1 . PRO 64 64 53839 1 . ARG 65 65 53839 1 . HIS 66 66 53839 1 . GLY 67 67 53839 1 . ALA 68 68 53839 1 . TRP 69 69 53839 1 . ASP 70 70 53839 1 . PRO 71 71 53839 1 . THR 72 72 53839 1 . ALA 73 73 53839 1 . ASN 74 74 53839 1 . THR 75 75 53839 1 . TPO 76 76 53839 1 . PRO 77 77 53839 1 . ALA 78 78 53839 1 . ARG 79 79 53839 1 . ASN 80 80 53839 1 . ASN 81 81 53839 1 . ASP 82 82 53839 1 . PHE 83 83 53839 1 . ASP 84 84 53839 1 . TYR 85 85 53839 1 . SER 86 86 53839 1 . LEU 87 87 53839 1 . GLU 88 88 53839 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53839 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 53839 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53839 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pET His6 MBP TEV LIC' . . . 53839 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 53839 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 53839 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 53839 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53839 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 53839 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 53839 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 53839 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 53839 TPO 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 '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53839 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 53839 TPO 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 N N N N . N . . N 0 . . . 1 N N . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 53839 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 53839 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 53839 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 53839 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 53839 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 53839 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 53839 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 53839 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 53839 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 53839 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 53839 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 53839 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 53839 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 53839 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 53839 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 53839 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 53839 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 53839 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 53839 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 53839 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 53839 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 53839 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 53839 TPO 2 . SING N H N N 2 . 53839 TPO 3 . SING N H2 N N 3 . 53839 TPO 4 . SING CA CB N N 4 . 53839 TPO 5 . SING CA C N N 5 . 53839 TPO 6 . SING CA HA N N 6 . 53839 TPO 7 . SING CB CG2 N N 7 . 53839 TPO 8 . SING CB OG1 N N 8 . 53839 TPO 9 . SING CB HB N N 9 . 53839 TPO 10 . SING CG2 HG21 N N 10 . 53839 TPO 11 . SING CG2 HG22 N N 11 . 53839 TPO 12 . SING CG2 HG23 N N 12 . 53839 TPO 13 . SING OG1 P N N 13 . 53839 TPO 14 . DOUB P O1P N N 14 . 53839 TPO 15 . SING P O2P N N 15 . 53839 TPO 16 . SING P O3P N N 16 . 53839 TPO 17 . SING O2P HOP2 N N 17 . 53839 TPO 18 . SING O3P HOP3 N N 18 . 53839 TPO 19 . DOUB C O N N 19 . 53839 TPO 20 . SING C OXT N N 20 . 53839 TPO 21 . SING OXT HXT N N 21 . 53839 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53839 _Sample.ID 1 _Sample.Name SPT5-CTR1-pTHR _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 SPT5-CTR1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 800 . . uM . . . . 53839 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 53839 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53839 1 4 imidazole 'natural abundance' . . . . . . 50 . . mM . . . . 53839 1 5 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 53839 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 53839 _Sample_condition_list.ID 1 _Sample_condition_list.Name SPT5-CTR1-pTHR _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' 450 . mM 53839 1 pH 7.5 . pH 53839 1 pressure 1 . atm 53839 1 temperature 298 . K 53839 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53839 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53839 1 processing . 53839 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53839 _Software.ID 2 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53839 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53839 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance NEO 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53839 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 15N-13C CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 2 '2D 15N-13C-Proline-CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 3 '3D (HACA)N(CA)CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 4 '3D (HACA)N(CA)NCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 5 '3D (H)CCCON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 6 '3D (H)CCCdNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 7 '3D Proline-selective (H)CCCON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53839 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53839 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name SPT5-CTR1-pTHR _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm -2.62 external indirect 0.251449530 . . . . . 53839 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53839 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53839 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SPT5-CTR1 _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 $chem_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 15N-13C CON' . . . 53839 1 2 '2D 15N-13C-Proline-CON' . . . 53839 1 3 '3D (HACA)N(CA)CON' . . . 53839 1 4 '3D (HACA)N(CA)NCO' . . . 53839 1 5 '3D (H)CCCON' . . . 53839 1 6 '3D (H)CCCdNCO' . . . 53839 1 7 '3D Proline-selective (H)CCCON' . . . 53839 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 $software_2 . . 53839 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 GLY C C 13 174.2 . . . . . . . . 796 GLY CO . 53839 1 2 . 1 . 1 4 4 GLY CA C 13 44.17 . . . . . . . . 796 GLY CA . 53839 1 3 . 1 . 1 4 4 GLY N N 15 108.1 . . . . . . . . 796 GLY N . 53839 1 4 . 1 . 1 5 5 SER C C 13 174.5 . . . . . . . . 797 SER CO . 53839 1 5 . 1 . 1 5 5 SER CA C 13 57.28 . . . . . . . . 797 SER CA . 53839 1 6 . 1 . 1 5 5 SER CB C 13 64.21 . . . . . . . . 797 SER CB . 53839 1 7 . 1 . 1 5 5 SER N N 15 115.6 . . . . . . . . 797 SER N . 53839 1 8 . 1 . 1 6 6 VAL C C 13 176.2 . . . . . . . . 798 VAL CO . 53839 1 9 . 1 . 1 6 6 VAL CA C 13 61.95 . . . . . . . . 798 VAL CA . 53839 1 10 . 1 . 1 6 6 VAL CB C 13 29.87 . . . . . . . . 798 VAL CB . 53839 1 11 . 1 . 1 6 6 VAL CG1 C 13 19.72 . . . . . . . . 798 VAL CG1 . 53839 1 12 . 1 . 1 6 6 VAL CG2 C 13 19.72 . . . . . . . . 798 VAL CG2 . 53839 1 13 . 1 . 1 6 6 VAL N N 15 121.2 . . . . . . . . 798 VAL N . 53839 1 14 . 1 . 1 7 7 SER C C 13 174.7 . . . . . . . . 799 SER CO . 53839 1 15 . 1 . 1 7 7 SER N N 15 119.2 . . . . . . . . 799 SER N . 53839 1 16 . 1 . 1 8 8 THR N N 15 115.7 . . . . . . . . 800 THR N . 53839 1 17 . 1 . 1 11 11 ARG C C 13 176.3 . . . . . . . . 803 ARG CO . 53839 1 18 . 1 . 1 11 11 ARG CA C 13 55.23 . . . . . . . . 803 ARG CA . 53839 1 19 . 1 . 1 11 11 ARG CB C 13 30.02 . . . . . . . . 803 ARG CB . 53839 1 20 . 1 . 1 11 11 ARG CG C 13 25.59 . . . . . . . . 803 ARG CG . 53839 1 21 . 1 . 1 11 11 ARG CD C 13 42.06 . . . . . . . . 803 ARG CD . 53839 1 22 . 1 . 1 11 11 ARG N N 15 120.7 . . . . . . . . 803 ARG N . 53839 1 23 . 1 . 1 12 12 THR C C 13 172.7 . . . . . . . . 804 THR CO . 53839 1 24 . 1 . 1 12 12 THR CA C 13 59.01 . . . . . . . . 804 THR CA . 53839 1 25 . 1 . 1 12 12 THR CB C 13 68.51 . . . . . . . . 804 THR CB . 53839 1 26 . 1 . 1 12 12 THR CG2 C 13 19.97 . . . . . . . . 804 THR CG . 53839 1 27 . 1 . 1 12 12 THR N N 15 118.7 . . . . . . . . 804 THR N . 53839 1 28 . 1 . 1 13 13 PRO C C 13 176.3 . . . . . . . . 805 PRO CO . 53839 1 29 . 1 . 1 13 13 PRO CA C 13 62.25 . . . . . . . . 805 PRO CA . 53839 1 30 . 1 . 1 13 13 PRO CB C 13 30.92 . . . . . . . . 805 PRO CB . 53839 1 31 . 1 . 1 13 13 PRO CG C 13 26.36 . . . . . . . . 805 PRO CG . 53839 1 32 . 1 . 1 13 13 PRO CD C 13 50.12 . . . . . . . . 805 PRO CD . 53839 1 33 . 1 . 1 13 13 PRO N N 15 139 . . . . . . . . 805 PRO N . 53839 1 34 . 1 . 1 14 14 ALA C C 13 177.4 . . . . . . . . 806 ALA CO . 53839 1 35 . 1 . 1 14 14 ALA CA C 13 51.38 . . . . . . . . 806 ALA CA . 53839 1 36 . 1 . 1 14 14 ALA CB C 13 18.07 . . . . . . . . 806 ALA CB . 53839 1 37 . 1 . 1 14 14 ALA N N 15 124.6 . . . . . . . . 806 ALA N . 53839 1 38 . 1 . 1 15 15 ARG C C 13 176.2 . . . . . . . . 807 ARG CO . 53839 1 39 . 1 . 1 15 15 ARG N N 15 120.6 . . . . . . . . 807 ARG N . 53839 1 40 . 1 . 1 16 16 THR C C 13 172.8 . . . . . . . . 808 THR CO . 53839 1 41 . 1 . 1 16 16 THR CA C 13 59.09 . . . . . . . . 808 THR CA . 53839 1 42 . 1 . 1 16 16 THR N N 15 117.8 . . . . . . . . 808 THR N . 53839 1 43 . 1 . 1 17 17 PRO C C 13 177.3 . . . . . . . . 809 PRO CO . 53839 1 44 . 1 . 1 17 17 PRO CA C 13 62.89 . . . . . . . . 809 PRO CA . 53839 1 45 . 1 . 1 17 17 PRO CB C 13 30.88 . . . . . . . . 809 PRO CB . 53839 1 46 . 1 . 1 17 17 PRO CG C 13 26.39 . . . . . . . . 809 PRO CG . 53839 1 47 . 1 . 1 17 17 PRO N N 15 138.6 . . . . . . . . 809 PRO N . 53839 1 48 . 1 . 1 18 18 GLY C C 13 174.3 . . . . . . . . 810 GLY CO . 53839 1 49 . 1 . 1 18 18 GLY CA C 13 44.22 . . . . . . . . 810 GLY CA . 53839 1 50 . 1 . 1 18 18 GLY N N 15 109.1 . . . . . . . . 810 GLY N . 53839 1 51 . 1 . 1 19 19 TYR C C 13 176.6 . . . . . . . . 811 TYR CO . 53839 1 52 . 1 . 1 19 19 TYR CA C 13 57.29 . . . . . . . . 811 TYR CA . 53839 1 53 . 1 . 1 19 19 TYR CB C 13 37.47 . . . . . . . . 811 TYR CB . 53839 1 54 . 1 . 1 19 19 TYR N N 15 120.2 . . . . . . . . 811 TYR N . 53839 1 55 . 1 . 1 20 20 GLY C C 13 173.6 . . . . . . . . 812 GLY CO . 53839 1 56 . 1 . 1 20 20 GLY CA C 13 44.05 . . . . . . . . 812 GLY CA . 53839 1 57 . 1 . 1 20 20 GLY N N 15 111 . . . . . . . . 812 GLY N . 53839 1 58 . 1 . 1 21 21 ALA C C 13 177.4 . . . . . . . . 813 ALA CO . 53839 1 59 . 1 . 1 21 21 ALA CA C 13 51.36 . . . . . . . . 813 ALA CA . 53839 1 60 . 1 . 1 21 21 ALA CB C 13 18.12 . . . . . . . . 813 ALA CB . 53839 1 61 . 1 . 1 21 21 ALA N N 15 123.6 . . . . . . . . 813 ALA N . 53839 1 62 . 1 . 1 22 22 GLN C C 13 175.6 . . . . . . . . 814 GLN CO . 53839 1 63 . 1 . 1 22 22 GLN CA C 13 54.68 . . . . . . . . 814 GLN CA . 53839 1 64 . 1 . 1 22 22 GLN CB C 13 28.6 . . . . . . . . 814 GLN CB . 53839 1 65 . 1 . 1 22 22 GLN CG C 13 32.74 . . . . . . . . 814 GLN CG . 53839 1 66 . 1 . 1 22 22 GLN N N 15 119.7 . . . . . . . . 814 GLN N . 53839 1 67 . 1 . 1 23 23 TPO CA C 13 59.39 . . . . . . . . 815 TPO CA . 53839 1 68 . 1 . 1 23 23 TPO CB C 13 71.51 . . . . . . . . 815 TPO CB . 53839 1 69 . 1 . 1 23 23 TPO CG C 13 19.12 . . . . . . . . 815 TPO CG . 53839 1 70 . 1 . 1 23 23 TPO CO C 13 172.8 . . . . . . . . 815 TPO CO . 53839 1 71 . 1 . 1 23 23 TPO N N 15 121.3 . . . . . . . . 815 TPO N . 53839 1 72 . 1 . 1 24 24 PRO C C 13 176.9 . . . . . . . . 816 PRO CO . 53839 1 73 . 1 . 1 24 24 PRO CA C 13 62.77 . . . . . . . . 816 PRO CA . 53839 1 74 . 1 . 1 24 24 PRO CB C 13 30.9 . . . . . . . . 816 PRO CB . 53839 1 75 . 1 . 1 24 24 PRO CG C 13 26.15 . . . . . . . . 816 PRO CG . 53839 1 76 . 1 . 1 24 24 PRO CD C 13 49.4 . . . . . . . . 816 PRO CD . 53839 1 77 . 1 . 1 24 24 PRO N N 15 139.9 . . . . . . . . 816 PRO N . 53839 1 78 . 1 . 1 25 25 SER C C 13 174.2 . . . . . . . . 817 SER CO . 53839 1 79 . 1 . 1 25 25 SER CA C 13 57.14 . . . . . . . . 817 SER CA . 53839 1 80 . 1 . 1 25 25 SER CB C 13 60.65 . . . . . . . . 817 SER CB . 53839 1 81 . 1 . 1 25 25 SER N N 15 116.1 . . . . . . . . 817 SER N . 53839 1 82 . 1 . 1 26 26 TYR C C 13 175.8 . . . . . . . . 818 TYR CO . 53839 1 83 . 1 . 1 26 26 TYR CA C 13 57.36 . . . . . . . . 818 TYR CA . 53839 1 84 . 1 . 1 26 26 TYR CB C 13 37.65 . . . . . . . . 818 TYR CB . 53839 1 85 . 1 . 1 26 26 TYR N N 15 122.1 . . . . . . . . 818 TYR N . 53839 1 86 . 1 . 1 27 27 THR C C 13 173.9 . . . . . . . . 819 THR CO . 53839 1 87 . 1 . 1 27 27 THR CA C 13 60.52 . . . . . . . . 819 THR CA . 53839 1 88 . 1 . 1 27 27 THR CB C 13 68.67 . . . . . . . . 819 THR CB . 53839 1 89 . 1 . 1 27 27 THR CG2 C 13 20.27 . . . . . . . . 819 THR CG . 53839 1 90 . 1 . 1 27 27 THR N N 15 116.3 . . . . . . . . 819 THR N . 53839 1 91 . 1 . 1 28 28 ALA C C 13 177.5 . . . . . . . . 820 ALA CO . 53839 1 92 . 1 . 1 28 28 ALA CA C 13 51.57 . . . . . . . . 820 ALA CA . 53839 1 93 . 1 . 1 28 28 ALA CB C 13 17.87 . . . . . . . . 820 ALA CB . 53839 1 94 . 1 . 1 28 28 ALA N N 15 126.7 . . . . . . . . 820 ALA N . 53839 1 95 . 1 . 1 29 29 ALA C C 13 178.2 . . . . . . . . 821 ALA CO . 53839 1 96 . 1 . 1 29 29 ALA CA C 13 51.79 . . . . . . . . 821 ALA CA . 53839 1 97 . 1 . 1 29 29 ALA CB C 13 17.94 . . . . . . . . 821 ALA CB . 53839 1 98 . 1 . 1 29 29 ALA N N 15 123.3 . . . . . . . . 821 ALA N . 53839 1 99 . 1 . 1 30 30 GLY C C 13 174 . . . . . . . . 822 GLY CO . 53839 1 100 . 1 . 1 30 30 GLY CA C 13 44.17 . . . . . . . . 822 GLY CA . 53839 1 101 . 1 . 1 30 30 GLY N N 15 108.2 . . . . . . . . 822 GLY N . 53839 1 102 . 1 . 1 31 31 SER C C 13 174.3 . . . . . . . . 823 SER CO . 53839 1 103 . 1 . 1 31 31 SER CA C 13 57.4 . . . . . . . . 823 SER CA . 53839 1 104 . 1 . 1 31 31 SER CB C 13 62.9 . . . . . . . . 823 SER CB . 53839 1 105 . 1 . 1 31 31 SER N N 15 115.6 . . . . . . . . 823 SER N . 53839 1 106 . 1 . 1 32 32 LYS C C 13 176.1 . . . . . . . . 824 LYS CO . 53839 1 107 . 1 . 1 32 32 LYS CA C 13 55.02 . . . . . . . . 824 LYS CA . 53839 1 108 . 1 . 1 32 32 LYS CB C 13 32.09 . . . . . . . . 824 LYS CB . 53839 1 109 . 1 . 1 32 32 LYS CG C 13 23.27 . . . . . . . . 824 LYS CG . 53839 1 110 . 1 . 1 32 32 LYS CD C 13 28.5 . . . . . . . . 824 LYS CD . 53839 1 111 . 1 . 1 32 32 LYS N N 15 123.3 . . . . . . . . 824 LYS N . 53839 1 112 . 1 . 1 33 33 TPO CA C 13 60.39 . . . . . . . . 825 TPO CA . 53839 1 113 . 1 . 1 33 33 TPO CB C 13 71.82 . . . . . . . . 825 TPO CB . 53839 1 114 . 1 . 1 33 33 TPO CG C 13 19.28 . . . . . . . . 825 TPO CG . 53839 1 115 . 1 . 1 33 33 TPO CO C 13 172.6 . . . . . . . . 825 TPO CO . 53839 1 116 . 1 . 1 33 33 TPO N N 15 124 . . . . . . . . 825 TPO N . 53839 1 117 . 1 . 1 34 34 PRO C C 13 176.5 . . . . . . . . 826 PRO CO . 53839 1 118 . 1 . 1 34 34 PRO CA C 13 62.23 . . . . . . . . 826 PRO CA . 53839 1 119 . 1 . 1 34 34 PRO CB C 13 30.96 . . . . . . . . 826 PRO CB . 53839 1 120 . 1 . 1 34 34 PRO CG C 13 26.37 . . . . . . . . 826 PRO CG . 53839 1 121 . 1 . 1 34 34 PRO CD C 13 50.59 . . . . . . . . 826 PRO CD . 53839 1 122 . 1 . 1 34 34 PRO N N 15 141.1 . . . . . . . . 826 PRO N . 53839 1 123 . 1 . 1 35 35 LEU C C 13 177.4 . . . . . . . . 827 LEU CO . 53839 1 124 . 1 . 1 35 35 LEU CA C 13 54.21 . . . . . . . . 827 LEU CA . 53839 1 125 . 1 . 1 35 35 LEU CB C 13 41.2 . . . . . . . . 827 LEU CB . 53839 1 126 . 1 . 1 35 35 LEU CG C 13 25.81 . . . . . . . . 827 LEU CG . 53839 1 127 . 1 . 1 35 35 LEU CD1 C 13 21.99 . . . . . . . . 827 LEU CD1 . 53839 1 128 . 1 . 1 35 35 LEU CD2 C 13 23.19 . . . . . . . . 827 LEU CD2 . 53839 1 129 . 1 . 1 35 35 LEU N N 15 123.1 . . . . . . . . 827 LEU N . 53839 1 130 . 1 . 1 36 36 VAL C C 13 176.4 . . . . . . . . 828 VAL CO . 53839 1 131 . 1 . 1 36 36 VAL CA C 13 61.4 . . . . . . . . 828 VAL CA . 53839 1 132 . 1 . 1 36 36 VAL CB C 13 31.61 . . . . . . . . 828 VAL CB . 53839 1 133 . 1 . 1 36 36 VAL CG1 C 13 19.55 . . . . . . . . 828 VAL CG1 . 53839 1 134 . 1 . 1 36 36 VAL CG2 C 13 19.55 . . . . . . . . 828 VAL CG2 . 53839 1 135 . 1 . 1 36 36 VAL N N 15 121.5 . . . . . . . . 828 VAL N . 53839 1 136 . 1 . 1 37 37 GLY C C 13 173.9 . . . . . . . . 829 GLY CO . 53839 1 137 . 1 . 1 37 37 GLY CA C 13 44.08 . . . . . . . . 829 GLY CA . 53839 1 138 . 1 . 1 37 37 GLY N N 15 112.8 . . . . . . . . 829 GLY N . 53839 1 139 . 1 . 1 38 38 SER C C 13 174.4 . . . . . . . . 830 SER CO . 53839 1 140 . 1 . 1 38 38 SER CA C 13 57.66 . . . . . . . . 830 SER CA . 53839 1 141 . 1 . 1 38 38 SER N N 15 115.6 . . . . . . . . 830 SER N . 53839 1 142 . 1 . 1 39 39 GLN C C 13 175.5 . . . . . . . . 831 GLN CO . 53839 1 143 . 1 . 1 39 39 GLN CA C 13 54.56 . . . . . . . . 831 GLN CA . 53839 1 144 . 1 . 1 39 39 GLN CB C 13 28.48 . . . . . . . . 831 GLN CB . 53839 1 145 . 1 . 1 39 39 GLN CG C 13 33.01 . . . . . . . . 831 GLN CG . 53839 1 146 . 1 . 1 39 39 GLN N N 15 122.1 . . . . . . . . 831 GLN N . 53839 1 147 . 1 . 1 40 40 TPO CA C 13 60.24 . . . . . . . . 832 TPO CA . 53839 1 148 . 1 . 1 40 40 TPO CB C 13 71.59 . . . . . . . . 832 TPO CB . 53839 1 149 . 1 . 1 40 40 TPO CG C 13 19.2 . . . . . . . . 832 TPO CG . 53839 1 150 . 1 . 1 40 40 TPO CO C 13 172.5 . . . . . . . . 832 TPO CO . 53839 1 151 . 1 . 1 40 40 TPO N N 15 122.5 . . . . . . . . 832 TPO N . 53839 1 152 . 1 . 1 41 41 PRO C C 13 176.2 . . . . . . . . 833 PRO CO . 53839 1 153 . 1 . 1 41 41 PRO CA C 13 62.39 . . . . . . . . 833 PRO CA . 53839 1 154 . 1 . 1 41 41 PRO CB C 13 30.65 . . . . . . . . 833 PRO CB . 53839 1 155 . 1 . 1 41 41 PRO CG C 13 26.16 . . . . . . . . 833 PRO CG . 53839 1 156 . 1 . 1 41 41 PRO CD C 13 49.35 . . . . . . . . 833 PRO CD . 53839 1 157 . 1 . 1 41 41 PRO N N 15 140.5 . . . . . . . . 833 PRO N . 53839 1 158 . 1 . 1 42 42 ASN C C 13 174.9 . . . . . . . . 834 ASN CO . 53839 1 159 . 1 . 1 42 42 ASN CA C 13 51.93 . . . . . . . . 834 ASN CA . 53839 1 160 . 1 . 1 42 42 ASN CB C 13 37.91 . . . . . . . . 834 ASN CB . 53839 1 161 . 1 . 1 42 42 ASN N N 15 119.2 . . . . . . . . 834 ASN N . 53839 1 162 . 1 . 1 43 43 TRP C C 13 175.9 . . . . . . . . 835 TRP CO . 53839 1 163 . 1 . 1 43 43 TRP CA C 13 55.87 . . . . . . . . 835 TRP CA . 53839 1 164 . 1 . 1 43 43 TRP CB C 13 28.42 . . . . . . . . 835 TRP CB . 53839 1 165 . 1 . 1 43 43 TRP N N 15 121.4 . . . . . . . . 835 TRP N . 53839 1 166 . 1 . 1 44 44 ASP C C 13 176.4 . . . . . . . . 836 ASP CO . 53839 1 167 . 1 . 1 44 44 ASP CA C 13 53.37 . . . . . . . . 836 ASP CA . 53839 1 168 . 1 . 1 44 44 ASP CB C 13 39.89 . . . . . . . . 836 ASP CB . 53839 1 169 . 1 . 1 44 44 ASP N N 15 121.2 . . . . . . . . 836 ASP N . 53839 1 170 . 1 . 1 45 45 THR C C 13 174.4 . . . . . . . . 837 THR CO . 53839 1 171 . 1 . 1 45 45 THR CG2 C 13 20.43 . . . . . . . . 837 THR CG . 53839 1 172 . 1 . 1 45 45 THR N N 15 113.7 . . . . . . . . 837 THR N . 53839 1 173 . 1 . 1 46 46 ASP C C 13 176.5 . . . . . . . . 838 ASP CO . 53839 1 174 . 1 . 1 46 46 ASP CA C 13 53.61 . . . . . . . . 838 ASP CA . 53839 1 175 . 1 . 1 46 46 ASP CB C 13 40.11 . . . . . . . . 838 ASP CB . 53839 1 176 . 1 . 1 46 46 ASP N N 15 122.6 . . . . . . . . 838 ASP N . 53839 1 177 . 1 . 1 47 47 THR C C 13 174.6 . . . . . . . . 839 THR CO . 53839 1 178 . 1 . 1 47 47 THR CA C 13 60.97 . . . . . . . . 839 THR CA . 53839 1 179 . 1 . 1 47 47 THR CB C 13 67.6 . . . . . . . . 839 THR CB . 53839 1 180 . 1 . 1 47 47 THR CG2 C 13 20.39 . . . . . . . . 839 THR CG . 53839 1 181 . 1 . 1 47 47 THR N N 15 114.2 . . . . . . . . 839 THR N . 53839 1 182 . 1 . 1 48 48 ARG C C 13 176.1 . . . . . . . . 840 ARG CO . 53839 1 183 . 1 . 1 48 48 ARG CA C 13 55.21 . . . . . . . . 840 ARG CA . 53839 1 184 . 1 . 1 48 48 ARG CB C 13 29.63 . . . . . . . . 840 ARG CB . 53839 1 185 . 1 . 1 48 48 ARG CG C 13 25.56 . . . . . . . . 840 ARG CG . 53839 1 186 . 1 . 1 48 48 ARG CD C 13 42.06 . . . . . . . . 840 ARG CD . 53839 1 187 . 1 . 1 48 48 ARG N N 15 123.1 . . . . . . . . 840 ARG N . 53839 1 188 . 1 . 1 49 49 THR C C 13 173 . . . . . . . . 841 THR CO . 53839 1 189 . 1 . 1 49 49 THR CA C 13 58.66 . . . . . . . . 841 THR CA . 53839 1 190 . 1 . 1 49 49 THR CB C 13 68.59 . . . . . . . . 841 THR CB . 53839 1 191 . 1 . 1 49 49 THR CG2 C 13 20.36 . . . . . . . . 841 THR CG . 53839 1 192 . 1 . 1 49 49 THR N N 15 117.1 . . . . . . . . 841 THR N . 53839 1 193 . 1 . 1 50 50 PRO C C 13 176.6 . . . . . . . . 842 PRO CO . 53839 1 194 . 1 . 1 50 50 PRO CA C 13 62.37 . . . . . . . . 842 PRO CA . 53839 1 195 . 1 . 1 50 50 PRO CB C 13 30.59 . . . . . . . . 842 PRO CB . 53839 1 196 . 1 . 1 50 50 PRO CG C 13 25.91 . . . . . . . . 842 PRO CG . 53839 1 197 . 1 . 1 50 50 PRO CD C 13 48.86 . . . . . . . . 842 PRO CD . 53839 1 198 . 1 . 1 50 50 PRO N N 15 137.9 . . . . . . . . 842 PRO N . 53839 1 199 . 1 . 1 51 51 TYR C C 13 176.3 . . . . . . . . 843 TYR CO . 53839 1 200 . 1 . 1 51 51 TYR CA C 13 56.96 . . . . . . . . 843 TYR CA . 53839 1 201 . 1 . 1 51 51 TYR CB C 13 37.54 . . . . . . . . 843 TYR CB . 53839 1 202 . 1 . 1 51 51 TYR N N 15 119.8 . . . . . . . . 843 TYR N . 53839 1 203 . 1 . 1 52 52 GLY C C 13 174 . . . . . . . . 844 GLY CO . 53839 1 204 . 1 . 1 52 52 GLY CA C 13 44.26 . . . . . . . . 844 GLY CA . 53839 1 205 . 1 . 1 52 52 GLY N N 15 110.5 . . . . . . . . 844 GLY N . 53839 1 206 . 1 . 1 53 53 THR C C 13 174.5 . . . . . . . . 845 THR CO . 53839 1 207 . 1 . 1 53 53 THR CG2 C 13 20.12 . . . . . . . . 845 THR CG . 53839 1 208 . 1 . 1 53 53 THR N N 15 113.6 . . . . . . . . 845 THR N . 53839 1 209 . 1 . 1 54 54 MET C C 13 175.7 . . . . . . . . 846 MET CO . 53839 1 210 . 1 . 1 54 54 MET CA C 13 54.2 . . . . . . . . 846 MET CA . 53839 1 211 . 1 . 1 54 54 MET CB C 13 30.75 . . . . . . . . 846 MET CB . 53839 1 212 . 1 . 1 54 54 MET N N 15 122.6 . . . . . . . . 846 MET N . 53839 1 213 . 1 . 1 55 55 TPO CA C 13 59.55 . . . . . . . . 847 TPO CA . 53839 1 214 . 1 . 1 55 55 TPO CB C 13 71.13 . . . . . . . . 847 TPO CB . 53839 1 215 . 1 . 1 55 55 TPO CG C 13 19.12 . . . . . . . . 847 TPO CG . 53839 1 216 . 1 . 1 55 55 TPO CO C 13 172.8 . . . . . . . . 847 TPO CO . 53839 1 217 . 1 . 1 55 55 TPO N N 15 120.4 . . . . . . . . 847 TPO N . 53839 1 218 . 1 . 1 56 56 PRO C C 13 177.1 . . . . . . . . 848 PRO CO . 53839 1 219 . 1 . 1 56 56 PRO CA C 13 62.95 . . . . . . . . 848 PRO CA . 53839 1 220 . 1 . 1 56 56 PRO CB C 13 30.98 . . . . . . . . 848 PRO CB . 53839 1 221 . 1 . 1 56 56 PRO CG C 13 26.16 . . . . . . . . 848 PRO CG . 53839 1 222 . 1 . 1 56 56 PRO CD C 13 49.48 . . . . . . . . 848 PRO CD . 53839 1 223 . 1 . 1 56 56 PRO N N 15 139 . . . . . . . . 848 PRO N . 53839 1 224 . 1 . 1 57 57 SER C C 13 174.7 . . . . . . . . 849 SER CO . 53839 1 225 . 1 . 1 57 57 SER N N 15 116.1 . . . . . . . . 849 SER N . 53839 1 226 . 1 . 1 58 58 HIS C C 13 174.6 . . . . . . . . 850 HIS CO . 53839 1 227 . 1 . 1 58 58 HIS CA C 13 54.8 . . . . . . . . 850 HIS CA . 53839 1 228 . 1 . 1 58 58 HIS CB C 13 28.6 . . . . . . . . 850 HIS CB . 53839 1 229 . 1 . 1 58 58 HIS N N 15 120.8 . . . . . . . . 850 HIS N . 53839 1 230 . 1 . 1 59 59 ASP C C 13 176.7 . . . . . . . . 851 ASP CO . 53839 1 231 . 1 . 1 59 59 ASP CA C 13 53.39 . . . . . . . . 851 ASP CA . 53839 1 232 . 1 . 1 59 59 ASP CB C 13 40.12 . . . . . . . . 851 ASP CB . 53839 1 233 . 1 . 1 59 59 ASP N N 15 121.5 . . . . . . . . 851 ASP N . 53839 1 234 . 1 . 1 60 60 GLY C C 13 174.3 . . . . . . . . 852 GLY CO . 53839 1 235 . 1 . 1 60 60 GLY CA C 13 44.41 . . . . . . . . 852 GLY CA . 53839 1 236 . 1 . 1 60 60 GLY N N 15 109.9 . . . . . . . . 852 GLY N . 53839 1 237 . 1 . 1 61 61 SER C C 13 174.5 . . . . . . . . 853 SER CO . 53839 1 238 . 1 . 1 61 61 SER CA C 13 57.55 . . . . . . . . 853 SER CA . 53839 1 239 . 1 . 1 61 61 SER CB C 13 63.99 . . . . . . . . 853 SER CB . 53839 1 240 . 1 . 1 61 61 SER N N 15 115.8 . . . . . . . . 853 SER N . 53839 1 241 . 1 . 1 62 62 MET C C 13 175.8 . . . . . . . . 854 MET CO . 53839 1 242 . 1 . 1 62 62 MET CA C 13 54.21 . . . . . . . . 854 MET CA . 53839 1 243 . 1 . 1 62 62 MET CB C 13 30.97 . . . . . . . . 854 MET CB . 53839 1 244 . 1 . 1 62 62 MET N N 15 121.9 . . . . . . . . 854 MET N . 53839 1 245 . 1 . 1 63 63 TPO CA C 13 59.39 . . . . . . . . 855 TPO CA . 53839 1 246 . 1 . 1 63 63 TPO CB C 13 71.05 . . . . . . . . 855 TPO CB . 53839 1 247 . 1 . 1 63 63 TPO CG C 13 19.12 . . . . . . . . 855 TPO CG . 53839 1 248 . 1 . 1 63 63 TPO CO C 13 172.7 . . . . . . . . 855 TPO CO . 53839 1 249 . 1 . 1 63 63 TPO N N 15 120.9 . . . . . . . . 855 TPO N . 53839 1 250 . 1 . 1 64 64 PRO C C 13 177 . . . . . . . . 856 PRO CO . 53839 1 251 . 1 . 1 64 64 PRO CA C 13 62.91 . . . . . . . . 856 PRO CA . 53839 1 252 . 1 . 1 64 64 PRO CB C 13 30.82 . . . . . . . . 856 PRO CB . 53839 1 253 . 1 . 1 64 64 PRO CG C 13 26.14 . . . . . . . . 856 PRO CG . 53839 1 254 . 1 . 1 64 64 PRO CD C 13 49.29 . . . . . . . . 856 PRO CD . 53839 1 255 . 1 . 1 64 64 PRO N N 15 139.4 . . . . . . . . 856 PRO N . 53839 1 256 . 1 . 1 65 65 ARG C C 13 176.5 . . . . . . . . 857 ARG CO . 53839 1 257 . 1 . 1 65 65 ARG CA C 13 55.33 . . . . . . . . 857 ARG CA . 53839 1 258 . 1 . 1 65 65 ARG CB C 13 29.36 . . . . . . . . 857 ARG CB . 53839 1 259 . 1 . 1 65 65 ARG CG C 13 25.53 . . . . . . . . 857 ARG CG . 53839 1 260 . 1 . 1 65 65 ARG CD C 13 41.92 . . . . . . . . 857 ARG CD . 53839 1 261 . 1 . 1 65 65 ARG N N 15 121.1 . . . . . . . . 857 ARG N . 53839 1 262 . 1 . 1 66 66 HIS C C 13 175.5 . . . . . . . . 858 HIS CO . 53839 1 263 . 1 . 1 66 66 HIS CA C 13 54.92 . . . . . . . . 858 HIS CA . 53839 1 264 . 1 . 1 66 66 HIS CB C 13 28.75 . . . . . . . . 858 HIS CB . 53839 1 265 . 1 . 1 66 66 HIS N N 15 119.6 . . . . . . . . 858 HIS N . 53839 1 266 . 1 . 1 67 67 GLY C C 13 173.6 . . . . . . . . 859 GLY CO . 53839 1 267 . 1 . 1 67 67 GLY CA C 13 44.05 . . . . . . . . 859 GLY CA . 53839 1 268 . 1 . 1 67 67 GLY N N 15 110 . . . . . . . . 859 GLY N . 53839 1 269 . 1 . 1 68 68 ALA C C 13 177.1 . . . . . . . . 860 ALA CO . 53839 1 270 . 1 . 1 68 68 ALA CA C 13 51.36 . . . . . . . . 860 ALA CA . 53839 1 271 . 1 . 1 68 68 ALA CB C 13 17.98 . . . . . . . . 860 ALA CB . 53839 1 272 . 1 . 1 68 68 ALA N N 15 123.7 . . . . . . . . 860 ALA N . 53839 1 273 . 1 . 1 69 69 TRP C C 13 175 . . . . . . . . 861 TRP CO . 53839 1 274 . 1 . 1 69 69 TRP CA C 13 56.02 . . . . . . . . 861 TRP CA . 53839 1 275 . 1 . 1 69 69 TRP CB C 13 28.46 . . . . . . . . 861 TRP CB . 53839 1 276 . 1 . 1 69 69 TRP N N 15 120.7 . . . . . . . . 861 TRP N . 53839 1 277 . 1 . 1 70 70 ASP C C 13 174.5 . . . . . . . . 862 ASP CO . 53839 1 278 . 1 . 1 70 70 ASP CA C 13 50.06 . . . . . . . . 862 ASP CA . 53839 1 279 . 1 . 1 70 70 ASP CB C 13 40.5 . . . . . . . . 862 ASP CB . 53839 1 280 . 1 . 1 70 70 ASP N N 15 124.2 . . . . . . . . 862 ASP N . 53839 1 281 . 1 . 1 71 71 PRO C C 13 177.5 . . . . . . . . 863 PRO CO . 53839 1 282 . 1 . 1 71 71 PRO CA C 13 62.75 . . . . . . . . 863 PRO CA . 53839 1 283 . 1 . 1 71 71 PRO CB C 13 30.98 . . . . . . . . 863 PRO CB . 53839 1 284 . 1 . 1 71 71 PRO CG C 13 25.76 . . . . . . . . 863 PRO CG . 53839 1 285 . 1 . 1 71 71 PRO CD C 13 49.74 . . . . . . . . 863 PRO CD . 53839 1 286 . 1 . 1 71 71 PRO N N 15 136.5 . . . . . . . . 863 PRO N . 53839 1 287 . 1 . 1 72 72 THR C C 13 174.6 . . . . . . . . 864 THR CO . 53839 1 288 . 1 . 1 72 72 THR CA C 13 61.29 . . . . . . . . 864 THR CA . 53839 1 289 . 1 . 1 72 72 THR CB C 13 67.91 . . . . . . . . 864 THR CB . 53839 1 290 . 1 . 1 72 72 THR CG2 C 13 20.53 . . . . . . . . 864 THR CG . 53839 1 291 . 1 . 1 72 72 THR N N 15 111.6 . . . . . . . . 864 THR N . 53839 1 292 . 1 . 1 73 73 ALA C C 13 177.2 . . . . . . . . 865 ALA CO . 53839 1 293 . 1 . 1 73 73 ALA CA C 13 51.54 . . . . . . . . 865 ALA CA . 53839 1 294 . 1 . 1 73 73 ALA CB C 13 18.11 . . . . . . . . 865 ALA CB . 53839 1 295 . 1 . 1 73 73 ALA N N 15 125.3 . . . . . . . . 865 ALA N . 53839 1 296 . 1 . 1 74 74 ASN C C 13 175 . . . . . . . . 866 ASN CO . 53839 1 297 . 1 . 1 74 74 ASN CA C 13 52.19 . . . . . . . . 866 ASN CA . 53839 1 298 . 1 . 1 74 74 ASN CB C 13 37.89 . . . . . . . . 866 ASN CB . 53839 1 299 . 1 . 1 74 74 ASN N N 15 117.8 . . . . . . . . 866 ASN N . 53839 1 300 . 1 . 1 75 75 THR C C 13 174.3 . . . . . . . . 867 THR CO . 53839 1 301 . 1 . 1 75 75 THR CA C 13 60.93 . . . . . . . . 867 THR CA . 53839 1 302 . 1 . 1 75 75 THR CB C 13 68.67 . . . . . . . . 867 THR CB . 53839 1 303 . 1 . 1 75 75 THR N N 15 113.7 . . . . . . . . 867 THR N . 53839 1 304 . 1 . 1 76 76 TPO CA C 13 60.28 . . . . . . . . 868 TPO CA . 53839 1 305 . 1 . 1 76 76 TPO CB C 13 71.43 . . . . . . . . 868 TPO CB . 53839 1 306 . 1 . 1 76 76 TPO CG C 13 19.2 . . . . . . . . 868 TPO CG . 53839 1 307 . 1 . 1 76 76 TPO CO C 13 172.5 . . . . . . . . 868 TPO CO . 53839 1 308 . 1 . 1 76 76 TPO N N 15 122.8 . . . . . . . . 868 TPO N . 53839 1 309 . 1 . 1 77 77 PRO C C 13 176.6 . . . . . . . . 869 PRO CO . 53839 1 310 . 1 . 1 77 77 PRO CA C 13 62.54 . . . . . . . . 869 PRO CA . 53839 1 311 . 1 . 1 77 77 PRO CB C 13 30.87 . . . . . . . . 869 PRO CB . 53839 1 312 . 1 . 1 77 77 PRO CG C 13 26.32 . . . . . . . . 869 PRO CG . 53839 1 313 . 1 . 1 77 77 PRO CD C 13 50.57 . . . . . . . . 869 PRO CD . 53839 1 314 . 1 . 1 77 77 PRO N N 15 140.7 . . . . . . . . 869 PRO N . 53839 1 315 . 1 . 1 78 78 ALA C C 13 177.8 . . . . . . . . 870 ALA CO . 53839 1 316 . 1 . 1 78 78 ALA CA C 13 51.6 . . . . . . . . 870 ALA CA . 53839 1 317 . 1 . 1 78 78 ALA CB C 13 17.85 . . . . . . . . 870 ALA CB . 53839 1 318 . 1 . 1 78 78 ALA N N 15 124.1 . . . . . . . . 870 ALA N . 53839 1 319 . 1 . 1 79 79 ARG C C 13 176 . . . . . . . . 871 ARG CO . 53839 1 320 . 1 . 1 79 79 ARG CA C 13 54.9 . . . . . . . . 871 ARG CA . 53839 1 321 . 1 . 1 79 79 ARG CB C 13 29.75 . . . . . . . . 871 ARG CB . 53839 1 322 . 1 . 1 79 79 ARG CG C 13 25.6 . . . . . . . . 871 ARG CG . 53839 1 323 . 1 . 1 79 79 ARG CD C 13 42.15 . . . . . . . . 871 ARG CD . 53839 1 324 . 1 . 1 79 79 ARG N N 15 120.2 . . . . . . . . 871 ARG N . 53839 1 325 . 1 . 1 80 80 ASN C C 13 174.9 . . . . . . . . 872 ASN CO . 53839 1 326 . 1 . 1 80 80 ASN CA C 13 52.25 . . . . . . . . 872 ASN CA . 53839 1 327 . 1 . 1 80 80 ASN CB C 13 37.88 . . . . . . . . 872 ASN CB . 53839 1 328 . 1 . 1 80 80 ASN N N 15 119.8 . . . . . . . . 872 ASN N . 53839 1 329 . 1 . 1 81 81 ASN C C 13 174.8 . . . . . . . . 873 ASN CO . 53839 1 330 . 1 . 1 81 81 ASN CA C 13 52.39 . . . . . . . . 873 ASN CA . 53839 1 331 . 1 . 1 81 81 ASN CB C 13 37.86 . . . . . . . . 873 ASN CB . 53839 1 332 . 1 . 1 81 81 ASN N N 15 119.3 . . . . . . . . 873 ASN N . 53839 1 333 . 1 . 1 82 82 ASP C C 13 175.8 . . . . . . . . 874 ASP CO . 53839 1 334 . 1 . 1 82 82 ASP CA C 13 53.68 . . . . . . . . 874 ASP CA . 53839 1 335 . 1 . 1 82 82 ASP CB C 13 39.86 . . . . . . . . 874 ASP CB . 53839 1 336 . 1 . 1 82 82 ASP N N 15 120.2 . . . . . . . . 874 ASP N . 53839 1 337 . 1 . 1 83 83 PHE C C 13 175 . . . . . . . . 875 PHE CO . 53839 1 338 . 1 . 1 83 83 PHE CA C 13 56.48 . . . . . . . . 875 PHE CA . 53839 1 339 . 1 . 1 83 83 PHE CB C 13 38.53 . . . . . . . . 875 PHE CB . 53839 1 340 . 1 . 1 83 83 PHE N N 15 119.7 . . . . . . . . 875 PHE N . 53839 1 341 . 1 . 1 84 84 ASP C C 13 175.7 . . . . . . . . 876 ASP CO . 53839 1 342 . 1 . 1 84 84 ASP CA C 13 52.85 . . . . . . . . 876 ASP CA . 53839 1 343 . 1 . 1 84 84 ASP CB C 13 39.96 . . . . . . . . 876 ASP CB . 53839 1 344 . 1 . 1 84 84 ASP N N 15 121.8 . . . . . . . . 876 ASP N . 53839 1 345 . 1 . 1 85 85 TYR C C 13 175.8 . . . . . . . . 877 TYR CO . 53839 1 346 . 1 . 1 85 85 TYR CA C 13 57.36 . . . . . . . . 877 TYR CA . 53839 1 347 . 1 . 1 85 85 TYR CB C 13 37.33 . . . . . . . . 877 TYR CB . 53839 1 348 . 1 . 1 85 85 TYR N N 15 121.3 . . . . . . . . 877 TYR N . 53839 1 349 . 1 . 1 86 86 SER C C 13 174.2 . . . . . . . . 878 SER CO . 53839 1 350 . 1 . 1 86 86 SER CA C 13 57.51 . . . . . . . . 878 SER CA . 53839 1 351 . 1 . 1 86 86 SER CB C 13 62.98 . . . . . . . . 878 SER CB . 53839 1 352 . 1 . 1 86 86 SER N N 15 117.2 . . . . . . . . 878 SER N . 53839 1 353 . 1 . 1 87 87 LEU C C 13 177.1 . . . . . . . . 879 LEU CO . 53839 1 354 . 1 . 1 87 87 LEU CA C 13 54.19 . . . . . . . . 879 LEU CA . 53839 1 355 . 1 . 1 87 87 LEU CB C 13 41.35 . . . . . . . . 879 LEU CB . 53839 1 356 . 1 . 1 87 87 LEU CG C 13 25.64 . . . . . . . . 879 LEU CG . 53839 1 357 . 1 . 1 87 87 LEU CD1 C 13 23.4 . . . . . . . . 879 LEU CD . 53839 1 358 . 1 . 1 87 87 LEU CD2 C 13 23.4 . . . . . . . . 879 LEU CD . 53839 1 359 . 1 . 1 87 87 LEU N N 15 123.7 . . . . . . . . 879 LEU N . 53839 1 360 . 1 . 1 88 88 GLU C C 13 175.4 . . . . . . . . 880 GLU CO . 53839 1 361 . 1 . 1 88 88 GLU CA C 13 55.37 . . . . . . . . 880 GLU CA . 53839 1 362 . 1 . 1 88 88 GLU CB C 13 29.32 . . . . . . . . 880 GLU CB . 53839 1 363 . 1 . 1 88 88 GLU CG C 13 35.13 . . . . . . . . 880 GLU CG . 53839 1 364 . 1 . 1 88 88 GLU N N 15 121.8 . . . . . . . . 880 GLU N . 53839 1 stop_ save_