data_19112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19112 _Entry.Title ; Structural characterization by NMR of a double phosphorylated chimeric peptide vaccine for treatment of Alzheimer's disease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-27 _Entry.Accession_date 2013-03-27 _Entry.Last_release_date 2013-05-03 _Entry.Original_release_date 2013-05-03 _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 Manolis Matzapetakis . . . 19112 2 Karla Ramirez-Gualito . . . 19112 3 Monique Richter . . . 19112 4 Stefan Berger . . . 19112 5 David Singer . . . 19112 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' . 19112 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . ITQB . 19112 2 . 'Institute of Bioanalytical Chemistry' . 19112 3 . 'Institute of Analytical Chemistry' . 19112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 19112 '15N chemical shifts' 20 19112 '1H chemical shifts' 113 19112 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 . . 2013-05-03 2013-03-27 original author . 19112 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19112 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23624647 _Citation.Full_citation . _Citation.Title 'Structural characterization by NMR of a double phosphorylated chimeric Peptide vaccine for treatment of Alzheimer's disease' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 5 _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 4929 _Citation.Page_last 4941 _Citation.Year 2013 _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 Karla Ramirez-Gualito . . . 19112 1 2 Monique Richter . . . 19112 1 3 Manolis Matzapetakis . . . 19112 1 4 David Singer . . . 19112 1 5 Stefan Berger . . . 19112 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Alzheimer's disease' 19112 1 'B cell epitope' 19112 1 'NMR spectroscopy' 19112 1 'peptide vaccine' 19112 1 'Tau protein' 19112 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19112 _Assembly.ID 1 _Assembly.Name MS1 _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 . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 2827.0347 _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 TAU231 1 $TAU231 A . yes unfolded no no . . . 19112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TAU231 _Entity.Sf_category entity _Entity.Sf_framecode TAU231 _Entity.Entry_ID 19112 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TAU231 _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 ; QDAYNAGGGHNGVFDGPSLV RXPPKXPS ; _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 28 _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 'T22 and S26 are phosphorylated.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2984.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'T22 and S26 are phosphorylated.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Peptide vaccine' 19112 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 . GLN . 19112 1 2 . ASP . 19112 1 3 . ALA . 19112 1 4 . TYR . 19112 1 5 . ASN . 19112 1 6 . ALA . 19112 1 7 . GLY . 19112 1 8 . GLY . 19112 1 9 . GLY . 19112 1 10 . HIS . 19112 1 11 . ASN . 19112 1 12 . GLY . 19112 1 13 . VAL . 19112 1 14 . PHE . 19112 1 15 . ASP . 19112 1 16 . GLY . 19112 1 17 . PRO . 19112 1 18 . SER . 19112 1 19 . LEU . 19112 1 20 . VAL . 19112 1 21 . ARG . 19112 1 22 . TPO . 19112 1 23 . PRO . 19112 1 24 . PRO . 19112 1 25 . LYS . 19112 1 26 . SEP . 19112 1 27 . PRO . 19112 1 28 . SER . 19112 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 . GLN 1 1 19112 1 . ASP 2 2 19112 1 . ALA 3 3 19112 1 . TYR 4 4 19112 1 . ASN 5 5 19112 1 . ALA 6 6 19112 1 . GLY 7 7 19112 1 . GLY 8 8 19112 1 . GLY 9 9 19112 1 . HIS 10 10 19112 1 . ASN 11 11 19112 1 . GLY 12 12 19112 1 . VAL 13 13 19112 1 . PHE 14 14 19112 1 . ASP 15 15 19112 1 . GLY 16 16 19112 1 . PRO 17 17 19112 1 . SER 18 18 19112 1 . LEU 19 19 19112 1 . VAL 20 20 19112 1 . ARG 21 21 19112 1 . TPO 22 22 19112 1 . PRO 23 23 19112 1 . PRO 24 24 19112 1 . LYS 25 25 19112 1 . SEP 26 26 19112 1 . PRO 27 27 19112 1 . SER 28 28 19112 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19112 _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 $TAU231 . . organism . 'Synthetic construct' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19112 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 19112 _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 $TAU231 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19112 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 19112 _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 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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _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 . _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 19112 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19112 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19112 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 19112 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 19112 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 19112 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 19112 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 19112 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 19112 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 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 19112 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 19112 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 19112 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 19112 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 19112 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 19112 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 19112 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 19112 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 19112 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 19112 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 19112 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 19112 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 19112 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 19112 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 19112 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 19112 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 19112 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 19112 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 19112 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 19112 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 19112 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 19112 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 no N 1 . 19112 TPO 2 . SING N H no N 2 . 19112 TPO 3 . SING N H2 no N 3 . 19112 TPO 4 . SING CA CB no N 4 . 19112 TPO 5 . SING CA C no N 5 . 19112 TPO 6 . SING CA HA no N 6 . 19112 TPO 7 . SING CB CG2 no N 7 . 19112 TPO 8 . SING CB OG1 no N 8 . 19112 TPO 9 . SING CB HB no N 9 . 19112 TPO 10 . SING CG2 HG21 no N 10 . 19112 TPO 11 . SING CG2 HG22 no N 11 . 19112 TPO 12 . SING CG2 HG23 no N 12 . 19112 TPO 13 . SING OG1 P no N 13 . 19112 TPO 14 . DOUB P O1P no N 14 . 19112 TPO 15 . SING P O2P no N 15 . 19112 TPO 16 . SING P O3P no N 16 . 19112 TPO 17 . SING O2P HOP2 no N 17 . 19112 TPO 18 . SING O3P HOP3 no N 18 . 19112 TPO 19 . DOUB C O no N 19 . 19112 TPO 20 . SING C OXT no N 20 . 19112 TPO 21 . SING OXT HXT no N 21 . 19112 TPO stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 19112 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 19112 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 19112 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19112 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 19112 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 19112 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 19112 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 19112 SEP 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)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19112 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 19112 SEP 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 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 19112 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 19112 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 19112 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 19112 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 19112 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 19112 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 19112 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 19112 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 19112 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 19112 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 19112 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 19112 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 19112 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 19112 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 19112 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 19112 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 19112 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 19112 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 19112 SEP 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 no N 1 . 19112 SEP 2 . SING N H no N 2 . 19112 SEP 3 . SING N H2 no N 3 . 19112 SEP 4 . SING CA CB no N 4 . 19112 SEP 5 . SING CA C no N 5 . 19112 SEP 6 . SING CA HA no N 6 . 19112 SEP 7 . SING CB OG no N 7 . 19112 SEP 8 . SING CB HB2 no N 8 . 19112 SEP 9 . SING CB HB3 no N 9 . 19112 SEP 10 . SING OG P no N 10 . 19112 SEP 11 . DOUB C O no N 11 . 19112 SEP 12 . SING C OXT no N 12 . 19112 SEP 13 . SING OXT HXT no N 13 . 19112 SEP 14 . DOUB P O1P no N 14 . 19112 SEP 15 . SING P O2P no N 15 . 19112 SEP 16 . SING P O3P no N 16 . 19112 SEP 17 . SING O2P HOP2 no N 17 . 19112 SEP 18 . SING O3P HOP3 no N 18 . 19112 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19112 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TAU231 'natural abundance' . . 1 $TAU231 . . 1 . . mM . . . . 19112 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19112 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 19112 1 4 'sodium phosphate' 'natural abundance' . . . . . . 200 . . mM . . . . 19112 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 19112 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 19112 1 pH 5.8 . pH 19112 1 pressure 1 . atm 19112 1 temperature 300 . K 19112 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19112 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.2 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19112 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19112 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance700 _NMR_spectrometer.Entry_ID 19112 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_Avance800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance800 _NMR_spectrometer.Entry_ID 19112 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19112 _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 Avance700 Bruker Avance . 700 . . . 19112 1 2 Avance800 Bruker Avance . 800 . . . 19112 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 19112 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 19112 1 2 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 19112 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 19112 1 4 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 19112 1 5 '2D 1H-1H ROESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 19112 1 6 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $Avance700 . . . . . . . . . . . . . . . . 19112 1 7 '2D 1H-13C HMBC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 2 $Avance800 . . . . . . . . . . . . . . . . 19112 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19112 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CcpNmr_Analysis _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19112 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19112 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19112 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19112 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 19112 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample isotropic 19112 1 2 '2D DQF-COSY' 1 $sample isotropic 19112 1 3 '2D 1H-1H NOESY' 1 $sample isotropic 19112 1 4 '2D 1H-1H TOCSY' 1 $sample isotropic 19112 1 6 '2D 1H-13C HSQC' 1 $sample isotropic 19112 1 7 '2D 1H-13C HMBC' 1 $sample isotropic 19112 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 3 3 ALA H H 1 8.384 0.001 . 1 . 51 . . 3 ALA H . 19112 1 2 . 1 1 3 3 ALA HA H 1 4.248 0.008 . 1 . 98 . . 3 ALA HA . 19112 1 3 . 1 1 3 3 ALA HB1 H 1 1.291 0.014 . 1 . 99 . . 3 ALA HB1 . 19112 1 4 . 1 1 3 3 ALA HB2 H 1 1.291 0.014 . 1 . 99 . . 3 ALA HB2 . 19112 1 5 . 1 1 3 3 ALA HB3 H 1 1.291 0.014 . 1 . 99 . . 3 ALA HB3 . 19112 1 6 . 1 1 3 3 ALA CA C 13 53.394 0.061 . 1 . 100 . . 3 ALA CA . 19112 1 7 . 1 1 3 3 ALA CB C 13 19.780 0.097 . 1 . 101 . . 3 ALA CB . 19112 1 8 . 1 1 3 3 ALA N N 15 124.155 . . 1 . 52 . . 3 ALA N . 19112 1 9 . 1 1 4 4 TYR H H 1 8.274 0.001 . 1 . 45 . . 4 TYR H . 19112 1 10 . 1 1 4 4 TYR HA H 1 4.480 0.009 . 1 . 83 . . 4 TYR HA . 19112 1 11 . 1 1 4 4 TYR HB3 H 1 2.994 0.01 . 1 . 157 . . 4 TYR HB3 . 19112 1 12 . 1 1 4 4 TYR HD1 H 1 7.104 0.008 . 3 . 161 . . 4 TYR HD1 . 19112 1 13 . 1 1 4 4 TYR HD2 H 1 7.104 0.008 . 3 . 161 . . 4 TYR HD2 . 19112 1 14 . 1 1 4 4 TYR HE1 H 1 6.819 0.012 . 3 . 159 . . 4 TYR HE1 . 19112 1 15 . 1 1 4 4 TYR HE2 H 1 6.819 0.012 . 3 . 159 . . 4 TYR HE2 . 19112 1 16 . 1 1 4 4 TYR CA C 13 58.820 . . 1 . 192 . . 4 TYR CA . 19112 1 17 . 1 1 4 4 TYR CB C 13 39.281 0.064 . 1 . 193 . . 4 TYR CB . 19112 1 18 . 1 1 4 4 TYR CG C 13 131.466 0.099 . 1 . 158 . . 4 TYR CG . 19112 1 19 . 1 1 4 4 TYR CD1 C 13 133.875 0.14 . 3 . 162 . . 4 TYR CD1 . 19112 1 20 . 1 1 4 4 TYR CD2 C 13 133.875 0.14 . 3 . 162 . . 4 TYR CD2 . 19112 1 21 . 1 1 4 4 TYR CE1 C 13 118.922 0.151 . 3 . 160 . . 4 TYR CE1 . 19112 1 22 . 1 1 4 4 TYR CE2 C 13 118.922 0.151 . 3 . 160 . . 4 TYR CE2 . 19112 1 23 . 1 1 4 4 TYR N N 15 119.694 . . 1 . 46 . . 4 TYR N . 19112 1 24 . 1 1 6 6 ALA H H 1 8.234 0.004 . 1 . 56 . . 6 ALA H . 19112 1 25 . 1 1 6 6 ALA HA H 1 4.246 0.003 . 1 . 109 . . 6 ALA HA . 19112 1 26 . 1 1 6 6 ALA HB1 H 1 1.398 0.007 . 1 . 107 . . 6 ALA HB1 . 19112 1 27 . 1 1 6 6 ALA HB2 H 1 1.398 0.007 . 1 . 107 . . 6 ALA HB2 . 19112 1 28 . 1 1 6 6 ALA HB3 H 1 1.398 0.007 . 1 . 107 . . 6 ALA HB3 . 19112 1 29 . 1 1 6 6 ALA CA C 13 53.641 0.014 . 1 . 108 . . 6 ALA CA . 19112 1 30 . 1 1 6 6 ALA N N 15 124.996 . . 1 . 57 . . 6 ALA N . 19112 1 31 . 1 1 7 7 GLY H H 1 8.380 0.001 . 1 . 1 . . 7 GLY H . 19112 1 32 . 1 1 7 7 GLY HA3 H 1 3.963 0.003 . 1 . 68 . . 7 GLY HA3 . 19112 1 33 . 1 1 7 7 GLY CA C 13 46.057 . . 1 . 199 . . 7 GLY CA . 19112 1 34 . 1 1 7 7 GLY N N 15 107.905 . . 1 . 2 . . 7 GLY N . 19112 1 35 . 1 1 8 8 GLY H H 1 8.239 0.004 . 1 . 64 . . 8 GLY H . 19112 1 36 . 1 1 8 8 GLY HA3 H 1 3.953 0.002 . 1 . 85 . . 8 GLY HA3 . 19112 1 37 . 1 1 8 8 GLY CA C 13 45.873 . . 1 . 198 . . 8 GLY CA . 19112 1 38 . 1 1 8 8 GLY N N 15 108.691 . . 1 . 65 . . 8 GLY N . 19112 1 39 . 1 1 9 9 GLY H H 1 8.307 0.001 . 1 . 27 . . 9 GLY H . 19112 1 40 . 1 1 9 9 GLY HA3 H 1 3.876 0.001 . 1 . 78 . . 9 GLY HA3 . 19112 1 41 . 1 1 9 9 GLY CA C 13 45.816 . . 1 . 112 . . 9 GLY CA . 19112 1 42 . 1 1 9 9 GLY N N 15 108.495 . . 1 . 28 . . 9 GLY N . 19112 1 43 . 1 1 10 10 HIS H H 1 8.436 0.004 . 1 . 19 . . 10 HIS H . 19112 1 44 . 1 1 10 10 HIS HA H 1 4.702 0.003 . 1 . 76 . . 10 HIS HA . 19112 1 45 . 1 1 10 10 HIS HB2 H 1 3.123 0.009 . 2 . 141 . . 10 HIS HB2 . 19112 1 46 . 1 1 10 10 HIS HB3 H 1 3.253 0.012 . 2 . 140 . . 10 HIS HB3 . 19112 1 47 . 1 1 10 10 HIS HD2 H 1 7.214 0.006 . 1 . 168 . . 10 HIS HD2 . 19112 1 48 . 1 1 10 10 HIS HE1 H 1 8.432 0.006 . 1 . 169 . . 10 HIS HE1 . 19112 1 49 . 1 1 10 10 HIS CA C 13 56.156 0.067 . 1 . 143 . . 10 HIS CA . 19112 1 50 . 1 1 10 10 HIS CB C 13 29.800 0.004 . 1 . 142 . . 10 HIS CB . 19112 1 51 . 1 1 10 10 HIS CG C 13 132.655 0.025 . 1 . 171 . . 10 HIS CG . 19112 1 52 . 1 1 10 10 HIS CD2 C 13 120.735 0.06 . 1 . 167 . . 10 HIS CD2 . 19112 1 53 . 1 1 10 10 HIS CE1 C 13 137.315 0.081 . 1 . 170 . . 10 HIS CE1 . 19112 1 54 . 1 1 10 10 HIS N N 15 118.373 . . 1 . 20 . . 10 HIS N . 19112 1 55 . 1 1 11 11 ASN H H 1 8.651 0.002 . 1 . 9 . . 11 ASN H . 19112 1 56 . 1 1 11 11 ASN HA H 1 4.702 0.002 . 1 . 72 . . 11 ASN HA . 19112 1 57 . 1 1 11 11 ASN HB2 H 1 2.759 0.011 . 2 . 145 . . 11 ASN HB2 . 19112 1 58 . 1 1 11 11 ASN HB3 H 1 2.866 0.009 . 2 . 144 . . 11 ASN HB3 . 19112 1 59 . 1 1 11 11 ASN CA C 13 54.145 0.017 . 1 . 195 . . 11 ASN CA . 19112 1 60 . 1 1 11 11 ASN CB C 13 39.498 0.036 . 1 . 194 . . 11 ASN CB . 19112 1 61 . 1 1 11 11 ASN N N 15 120.196 . . 1 . 10 . . 11 ASN N . 19112 1 62 . 1 1 12 12 GLY H H 1 8.449 0.003 . 1 . 5 . . 12 GLY H . 19112 1 63 . 1 1 12 12 GLY HA3 H 1 3.919 0.001 . 1 . 70 . . 12 GLY HA3 . 19112 1 64 . 1 1 12 12 GLY CA C 13 45.988 . . 1 . 197 . . 12 GLY CA . 19112 1 65 . 1 1 12 12 GLY N N 15 109.375 . . 1 . 6 . . 12 GLY N . 19112 1 66 . 1 1 13 13 VAL H H 1 7.858 0.003 . 1 . 43 . . 13 VAL H . 19112 1 67 . 1 1 13 13 VAL HA H 1 4.049 0.002 . 1 . 82 . . 13 VAL HA . 19112 1 68 . 1 1 13 13 VAL HB H 1 1.965 0.007 . 1 . 114 . . 13 VAL HB . 19112 1 69 . 1 1 13 13 VAL HG21 H 1 0.809 0.009 . 1 . 115 . . 13 VAL HG21 . 19112 1 70 . 1 1 13 13 VAL HG22 H 1 0.809 0.009 . 1 . 115 . . 13 VAL HG22 . 19112 1 71 . 1 1 13 13 VAL HG23 H 1 0.809 0.009 . 1 . 115 . . 13 VAL HG23 . 19112 1 72 . 1 1 13 13 VAL CA C 13 63.080 0.048 . 1 . 117 . . 13 VAL CA . 19112 1 73 . 1 1 13 13 VAL CB C 13 33.256 . . 1 . 118 . . 13 VAL CB . 19112 1 74 . 1 1 13 13 VAL CG2 C 13 21.586 0.028 . 1 . 116 . . 13 VAL CG2 . 19112 1 75 . 1 1 13 13 VAL N N 15 119.458 . . 1 . 44 . . 13 VAL N . 19112 1 76 . 1 1 14 14 PHE H H 1 8.406 0.002 . 1 . 66 . . 14 PHE H . 19112 1 77 . 1 1 14 14 PHE HA H 1 4.679 0.002 . 1 . 88 . . 14 PHE HA . 19112 1 78 . 1 1 14 14 PHE HB2 H 1 2.970 0.006 . 2 . 173 . . 14 PHE HB2 . 19112 1 79 . 1 1 14 14 PHE HB3 H 1 3.159 0.01 . 2 . 172 . . 14 PHE HB3 . 19112 1 80 . 1 1 14 14 PHE HD1 H 1 7.247 0.028 . 3 . 176 . . 14 PHE HD1 . 19112 1 81 . 1 1 14 14 PHE HD2 H 1 7.247 0.028 . 3 . 176 . . 14 PHE HD2 . 19112 1 82 . 1 1 14 14 PHE HE1 H 1 7.280 0.026 . 3 . 179 . . 14 PHE HE1 . 19112 1 83 . 1 1 14 14 PHE HE2 H 1 7.280 0.026 . 3 . 179 . . 14 PHE HE2 . 19112 1 84 . 1 1 14 14 PHE HZ H 1 7.265 . . 1 . 182 . . 14 PHE HZ . 19112 1 85 . 1 1 14 14 PHE CA C 13 58.112 . . 1 . 251 . . 14 PHE CA . 19112 1 86 . 1 1 14 14 PHE CB C 13 40.304 0.016 . 1 . 174 . . 14 PHE CB . 19112 1 87 . 1 1 14 14 PHE CG C 13 139.889 0.016 . 1 . 175 . . 14 PHE CG . 19112 1 88 . 1 1 14 14 PHE CD1 C 13 132.450 . . 3 . 177 . . 14 PHE CD1 . 19112 1 89 . 1 1 14 14 PHE CD2 C 13 132.450 . . 3 . 177 . . 14 PHE CD2 . 19112 1 90 . 1 1 14 14 PHE CE1 C 13 131.936 . . 3 . 180 . . 14 PHE CE1 . 19112 1 91 . 1 1 14 14 PHE CE2 C 13 131.936 . . 3 . 180 . . 14 PHE CE2 . 19112 1 92 . 1 1 14 14 PHE CZ C 13 130.508 0.198 . 1 . 181 . . 14 PHE CZ . 19112 1 93 . 1 1 14 14 PHE N N 15 123.887 . . 1 . 67 . . 14 PHE N . 19112 1 94 . 1 1 15 15 ASP H H 1 8.233 0.002 . 1 . 15 . . 15 ASP H . 19112 1 95 . 1 1 15 15 ASP HA H 1 4.646 0.003 . 1 . 74 . . 15 ASP HA . 19112 1 96 . 1 1 15 15 ASP HB2 H 1 2.716 0.041 . 2 . 201 . . 15 ASP HB2 . 19112 1 97 . 1 1 15 15 ASP HB3 H 1 2.636 0.025 . 2 . 202 . . 15 ASP HB3 . 19112 1 98 . 1 1 15 15 ASP CA C 13 54.762 0.088 . 1 . 196 . . 15 ASP CA . 19112 1 99 . 1 1 15 15 ASP N N 15 122.855 . . 1 . 16 . . 15 ASP N . 19112 1 100 . 1 1 16 16 GLY H H 1 7.784 0.002 . 1 . 35 . . 16 GLY H . 19112 1 101 . 1 1 16 16 GLY HA2 H 1 4.051 0.003 . 2 . 92 . . 16 GLY HA2 . 19112 1 102 . 1 1 16 16 GLY HA3 H 1 3.998 0.005 . 2 . 80 . . 16 GLY HA3 . 19112 1 103 . 1 1 16 16 GLY CA C 13 45.536 . . 1 . 200 . . 16 GLY CA . 19112 1 104 . 1 1 16 16 GLY N N 15 108.966 . . 1 . 36 . . 16 GLY N . 19112 1 105 . 1 1 17 17 PRO HA H 1 4.456 0.01 . 1 . 208 . . 17 PRO HA . 19112 1 106 . 1 1 17 17 PRO HB2 H 1 2.296 0.005 . 2 . 209 . . 17 PRO HB2 . 19112 1 107 . 1 1 17 17 PRO HB3 H 1 1.929 0.008 . 2 . 238 . . 17 PRO HB3 . 19112 1 108 . 1 1 17 17 PRO HG2 H 1 2.026 0.003 . 2 . 207 . . 17 PRO HG2 . 19112 1 109 . 1 1 17 17 PRO HG3 H 1 2.304 0.001 . 2 . 212 . . 17 PRO HG3 . 19112 1 110 . 1 1 17 17 PRO HD2 H 1 3.633 0.005 . 2 . 206 . . 17 PRO HD2 . 19112 1 111 . 1 1 17 17 PRO HD3 H 1 3.813 0.004 . 2 . 205 . . 17 PRO HD3 . 19112 1 112 . 1 1 17 17 PRO CA C 13 64.187 . . 1 . 213 . . 17 PRO CA . 19112 1 113 . 1 1 17 17 PRO CB C 13 32.840 0.024 . 1 . 239 . . 17 PRO CB . 19112 1 114 . 1 1 17 17 PRO CG C 13 28.038 2.404 . 1 . 211 . . 17 PRO CG . 19112 1 115 . 1 1 17 17 PRO CD C 13 51.199 0.016 . 1 . 210 . . 17 PRO CD . 19112 1 116 . 1 1 18 18 SER H H 1 8.382 0.002 . 1 . 13 . . 18 SER H . 19112 1 117 . 1 1 18 18 SER HA H 1 4.412 0.002 . 1 . 73 . . 18 SER HA . 19112 1 118 . 1 1 18 18 SER HB3 H 1 3.851 0.012 . 1 . 91 . . 18 SER HB3 . 19112 1 119 . 1 1 18 18 SER CA C 13 59.038 0.015 . 1 . 191 . . 18 SER CA . 19112 1 120 . 1 1 18 18 SER CB C 13 64.260 . . 1 . 190 . . 18 SER CB . 19112 1 121 . 1 1 18 18 SER N N 15 115.746 . . 1 . 14 . . 18 SER N . 19112 1 122 . 1 1 19 19 LEU H H 1 8.252 0.001 . 1 . 31 . . 19 LEU H . 19112 1 123 . 1 1 19 19 LEU HA H 1 4.359 0.004 . 1 . 79 . . 19 LEU HA . 19112 1 124 . 1 1 19 19 LEU HB3 H 1 1.594 0.006 . 1 . 154 . . 19 LEU HB3 . 19112 1 125 . 1 1 19 19 LEU HG H 1 1.598 0.005 . 1 . 129 . . 19 LEU HG . 19112 1 126 . 1 1 19 19 LEU HD11 H 1 0.903 0.007 . 2 . 163 . . 19 LEU HD11 . 19112 1 127 . 1 1 19 19 LEU HD12 H 1 0.903 0.007 . 2 . 163 . . 19 LEU HD12 . 19112 1 128 . 1 1 19 19 LEU HD13 H 1 0.903 0.007 . 2 . 163 . . 19 LEU HD13 . 19112 1 129 . 1 1 19 19 LEU HD21 H 1 0.852 0.007 . 2 . 164 . . 19 LEU HD21 . 19112 1 130 . 1 1 19 19 LEU HD22 H 1 0.852 0.007 . 2 . 164 . . 19 LEU HD22 . 19112 1 131 . 1 1 19 19 LEU HD23 H 1 0.852 0.007 . 2 . 164 . . 19 LEU HD23 . 19112 1 132 . 1 1 19 19 LEU CA C 13 60.211 . . 1 . 153 . . 19 LEU CA . 19112 1 133 . 1 1 19 19 LEU CB C 13 43.092 0.062 . 1 . 155 . . 19 LEU CB . 19112 1 134 . 1 1 19 19 LEU CG C 13 27.643 . . 1 . 130 . . 19 LEU CG . 19112 1 135 . 1 1 19 19 LEU CD1 C 13 25.514 . . 2 . 165 . . 19 LEU CD1 . 19112 1 136 . 1 1 19 19 LEU CD2 C 13 24.220 . . 2 . 166 . . 19 LEU CD2 . 19112 1 137 . 1 1 19 19 LEU N N 15 124.652 . . 1 . 32 . . 19 LEU N . 19112 1 138 . 1 1 20 20 VAL H H 1 8.112 0.006 . 1 . 17 . . 20 VAL H . 19112 1 139 . 1 1 20 20 VAL HA H 1 4.087 0.007 . 1 . 75 . . 20 VAL HA . 19112 1 140 . 1 1 20 20 VAL HB H 1 2.033 0.008 . 1 . 121 . . 20 VAL HB . 19112 1 141 . 1 1 20 20 VAL HG21 H 1 0.918 0.01 . 1 . 119 . . 20 VAL HG21 . 19112 1 142 . 1 1 20 20 VAL HG22 H 1 0.918 0.01 . 1 . 119 . . 20 VAL HG22 . 19112 1 143 . 1 1 20 20 VAL HG23 H 1 0.918 0.01 . 1 . 119 . . 20 VAL HG23 . 19112 1 144 . 1 1 20 20 VAL CA C 13 62.878 0.037 . 1 . 151 . . 20 VAL CA . 19112 1 145 . 1 1 20 20 VAL CB C 13 33.329 0.093 . 1 . 152 . . 20 VAL CB . 19112 1 146 . 1 1 20 20 VAL CG2 C 13 21.819 0.092 . 1 . 120 . . 20 VAL CG2 . 19112 1 147 . 1 1 20 20 VAL N N 15 121.738 . . 1 . 18 . . 20 VAL N . 19112 1 148 . 1 1 21 21 ARG H H 1 8.396 0.002 . 1 . 11 . . 21 ARG H . 19112 1 149 . 1 1 21 21 ARG HA H 1 4.408 0.014 . 1 . 133 . . 21 ARG HA . 19112 1 150 . 1 1 21 21 ARG HB2 H 1 1.751 0.004 . 2 . 136 . . 21 ARG HB2 . 19112 1 151 . 1 1 21 21 ARG HB3 H 1 1.854 0.005 . 2 . 135 . . 21 ARG HB3 . 19112 1 152 . 1 1 21 21 ARG HG3 H 1 1.622 0.005 . 1 . 137 . . 21 ARG HG3 . 19112 1 153 . 1 1 21 21 ARG HD2 H 1 3.190 0.009 . 1 . 138 . . 21 ARG HD2 . 19112 1 154 . 1 1 21 21 ARG HE H 1 7.325 0.004 . 1 . 146 . . 21 ARG HE . 19112 1 155 . 1 1 21 21 ARG C C 13 175.286 . . 1 . 150 . . 21 ARG C . 19112 1 156 . 1 1 21 21 ARG CA C 13 56.388 . . 1 . 134 . . 21 ARG CA . 19112 1 157 . 1 1 21 21 ARG CB C 13 31.830 0.121 . 1 . 148 . . 21 ARG CB . 19112 1 158 . 1 1 21 21 ARG CG C 13 27.675 0.013 . 1 . 149 . . 21 ARG CG . 19112 1 159 . 1 1 21 21 ARG CD C 13 43.900 . . 1 . 147 . . 21 ARG CD . 19112 1 160 . 1 1 21 21 ARG N N 15 125.856 . . 1 . 12 . . 21 ARG N . 19112 1 161 . 1 1 22 22 TPO H H 1 8.743 0.001 . 1 . 7 . . 22 THR H . 19112 1 162 . 1 1 22 22 TPO HA H 1 4.604 0.001 . 1 . 71 . . 22 THR HA . 19112 1 163 . 1 1 22 22 TPO HB H 1 4.476 0.003 . 1 . 102 . . 22 THR HB . 19112 1 164 . 1 1 22 22 TPO HG21 H 1 1.339 0.007 . 1 . 104 . . 22 THR HG21 . 19112 1 165 . 1 1 22 22 TPO HG22 H 1 1.339 0.007 . 1 . 104 . . 22 THR HG22 . 19112 1 166 . 1 1 22 22 TPO HG23 H 1 1.339 0.007 . 1 . 104 . . 22 THR HG23 . 19112 1 167 . 1 1 22 22 TPO CA C 13 60.572 . . 1 . 250 . . 22 THR CA . 19112 1 168 . 1 1 22 22 TPO CB C 13 73.766 . . 1 . 103 . . 22 THR CB . 19112 1 169 . 1 1 22 22 TPO CG2 C 13 21.244 . . 1 . 105 . . 22 THR CG2 . 19112 1 170 . 1 1 22 22 TPO N N 15 119.675 . . 1 . 8 . . 22 THR N . 19112 1 171 . 1 1 23 23 PRO HA H 1 4.658 0.005 . 1 . 220 . . 23 PRO HA . 19112 1 172 . 1 1 23 23 PRO HB2 H 1 1.856 0.002 . 2 . 225 . . 23 PRO HB2 . 19112 1 173 . 1 1 23 23 PRO HB3 H 1 2.376 0.003 . 2 . 216 . . 23 PRO HB3 . 19112 1 174 . 1 1 23 23 PRO HG2 H 1 1.998 0.005 . 2 . 222 . . 23 PRO HG2 . 19112 1 175 . 1 1 23 23 PRO HG3 H 1 2.083 0.005 . 2 . 218 . . 23 PRO HG3 . 19112 1 176 . 1 1 23 23 PRO HD2 H 1 3.715 0.003 . 2 . 215 . . 23 PRO HD2 . 19112 1 177 . 1 1 23 23 PRO HD3 H 1 3.945 0.003 . 2 . 214 . . 23 PRO HD3 . 19112 1 178 . 1 1 23 23 PRO CA C 13 62.347 . . 1 . 221 . . 23 PRO CA . 19112 1 179 . 1 1 23 23 PRO CB C 13 31.583 0.002 . 1 . 219 . . 23 PRO CB . 19112 1 180 . 1 1 23 23 PRO CG C 13 28.197 . . 1 . 240 . . 23 PRO CG . 19112 1 181 . 1 1 23 23 PRO CD C 13 51.796 0.022 . 1 . 217 . . 23 PRO CD . 19112 1 182 . 1 1 25 25 LYS H H 1 8.492 0.002 . 1 . 3 . . 25 LYS H . 19112 1 183 . 1 1 25 25 LYS HA H 1 4.327 0.004 . 1 . 69 . . 25 LYS HA . 19112 1 184 . 1 1 25 25 LYS HB2 H 1 1.828 0.003 . 2 . 183 . . 25 LYS HB2 . 19112 1 185 . 1 1 25 25 LYS HB3 H 1 1.758 0.005 . 2 . 184 . . 25 LYS HB3 . 19112 1 186 . 1 1 25 25 LYS HG3 H 1 1.484 0.006 . 1 . 187 . . 25 LYS HG3 . 19112 1 187 . 1 1 25 25 LYS HD3 H 1 1.701 0.01 . 1 . 186 . . 25 LYS HD3 . 19112 1 188 . 1 1 25 25 LYS HE3 H 1 3.017 0.004 . 1 . 223 . . 25 LYS HE3 . 19112 1 189 . 1 1 25 25 LYS CA C 13 56.646 . . 1 . 189 . . 25 LYS CA . 19112 1 190 . 1 1 25 25 LYS CB C 13 33.924 0.014 . 1 . 185 . . 25 LYS CB . 19112 1 191 . 1 1 25 25 LYS CG C 13 25.270 0.015 . 1 . 188 . . 25 LYS CG . 19112 1 192 . 1 1 25 25 LYS CD C 13 29.606 . . 1 . 224 . . 25 LYS CD . 19112 1 193 . 1 1 25 25 LYS CE C 13 42.772 . . 1 . 242 . . 25 LYS CE . 19112 1 194 . 1 1 25 25 LYS N N 15 122.431 . . 1 . 4 . . 25 LYS N . 19112 1 195 . 1 1 26 26 SEP H H 1 8.679 0.001 . 1 . 53 . . 26 SER H . 19112 1 196 . 1 1 26 26 SEP HA H 1 4.833 0.009 . 1 . 84 . . 26 SER HA . 19112 1 197 . 1 1 26 26 SEP HB3 H 1 4.070 0.005 . 1 . 90 . . 26 SER HB3 . 19112 1 198 . 1 1 26 26 SEP CB C 13 66.117 . . 1 . 125 . . 26 SER CB . 19112 1 199 . 1 1 26 26 SEP N N 15 118.769 . . 1 . 54 . . 26 SER N . 19112 1 stop_ save_