data_25950 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25950 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments of the mannose-bound lectin from Ralstonia solanacearum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-12 _Entry.Accession_date 2016-01-12 _Entry.Last_release_date 2016-02-18 _Entry.Original_release_date 2016-02-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Pawel Antonik . M. . . 25950 2 Nico 'van Nuland' . AJ . . 25950 3 Alexander Volkov . N. . . 25950 4 Peter Crowley . B. . . 25950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 25950 '15N chemical shifts' 97 25950 '1H chemical shifts' 112 25950 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-07-20 2016-01-12 update BMRB 'update entry citation' 25950 1 . . 2016-02-18 2016-01-12 original author 'original release' 25950 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25951 RSLfuc 25950 BMRB 25952 'RSL (free form)' 25950 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25950 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26845253 _Citation.Full_citation . _Citation.Title ; Anomer-Specific Recognition and Dynamics in a Fucose-Binding Lectin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 8 _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 1195 _Citation.Page_last 1203 _Citation.Year 2016 _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 Pawel Antonik . M. . . 25950 1 2 Alexander Volkov . N. . . 25950 1 3 Ursula Broder . N. . . 25950 1 4 Daniele Re . L. . . 25950 1 5 Nico 'van Nuland' . AJ . . 25950 1 6 Peter Crowley . B. . . 25950 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Anomer 25950 1 Carbohydrates 25950 1 HSQC 25950 1 Lectin 25950 1 'NMR spectroscopy' 25950 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25950 _Assembly.ID 1 _Assembly.Name RSLman _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 RSL 1 $RSL A . yes native no no . . . 25950 1 2 ligand 2 $entity_BMA A . no native no no . . . 25950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RSL _Entity.Sf_category entity _Entity.Sf_framecode RSL _Entity.Entry_ID 25950 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RSL _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 ; SSVQTAATSWGTVPSIRVYT ANNGKITERCWDGKGWYTGA FNEPGDNVSVTSWLVGSAIH IRVYASTGTTTTEWCWDGNG WTKGAYTATN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 25950 1 2 2 SER . 25950 1 3 3 VAL . 25950 1 4 4 GLN . 25950 1 5 5 THR . 25950 1 6 6 ALA . 25950 1 7 7 ALA . 25950 1 8 8 THR . 25950 1 9 9 SER . 25950 1 10 10 TRP . 25950 1 11 11 GLY . 25950 1 12 12 THR . 25950 1 13 13 VAL . 25950 1 14 14 PRO . 25950 1 15 15 SER . 25950 1 16 16 ILE . 25950 1 17 17 ARG . 25950 1 18 18 VAL . 25950 1 19 19 TYR . 25950 1 20 20 THR . 25950 1 21 21 ALA . 25950 1 22 22 ASN . 25950 1 23 23 ASN . 25950 1 24 24 GLY . 25950 1 25 25 LYS . 25950 1 26 26 ILE . 25950 1 27 27 THR . 25950 1 28 28 GLU . 25950 1 29 29 ARG . 25950 1 30 30 CYS . 25950 1 31 31 TRP . 25950 1 32 32 ASP . 25950 1 33 33 GLY . 25950 1 34 34 LYS . 25950 1 35 35 GLY . 25950 1 36 36 TRP . 25950 1 37 37 TYR . 25950 1 38 38 THR . 25950 1 39 39 GLY . 25950 1 40 40 ALA . 25950 1 41 41 PHE . 25950 1 42 42 ASN . 25950 1 43 43 GLU . 25950 1 44 44 PRO . 25950 1 45 45 GLY . 25950 1 46 46 ASP . 25950 1 47 47 ASN . 25950 1 48 48 VAL . 25950 1 49 49 SER . 25950 1 50 50 VAL . 25950 1 51 51 THR . 25950 1 52 52 SER . 25950 1 53 53 TRP . 25950 1 54 54 LEU . 25950 1 55 55 VAL . 25950 1 56 56 GLY . 25950 1 57 57 SER . 25950 1 58 58 ALA . 25950 1 59 59 ILE . 25950 1 60 60 HIS . 25950 1 61 61 ILE . 25950 1 62 62 ARG . 25950 1 63 63 VAL . 25950 1 64 64 TYR . 25950 1 65 65 ALA . 25950 1 66 66 SER . 25950 1 67 67 THR . 25950 1 68 68 GLY . 25950 1 69 69 THR . 25950 1 70 70 THR . 25950 1 71 71 THR . 25950 1 72 72 THR . 25950 1 73 73 GLU . 25950 1 74 74 TRP . 25950 1 75 75 CYS . 25950 1 76 76 TRP . 25950 1 77 77 ASP . 25950 1 78 78 GLY . 25950 1 79 79 ASN . 25950 1 80 80 GLY . 25950 1 81 81 TRP . 25950 1 82 82 THR . 25950 1 83 83 LYS . 25950 1 84 84 GLY . 25950 1 85 85 ALA . 25950 1 86 86 TYR . 25950 1 87 87 THR . 25950 1 88 88 ALA . 25950 1 89 89 THR . 25950 1 90 90 ASN . 25950 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 25950 1 . SER 2 2 25950 1 . VAL 3 3 25950 1 . GLN 4 4 25950 1 . THR 5 5 25950 1 . ALA 6 6 25950 1 . ALA 7 7 25950 1 . THR 8 8 25950 1 . SER 9 9 25950 1 . TRP 10 10 25950 1 . GLY 11 11 25950 1 . THR 12 12 25950 1 . VAL 13 13 25950 1 . PRO 14 14 25950 1 . SER 15 15 25950 1 . ILE 16 16 25950 1 . ARG 17 17 25950 1 . VAL 18 18 25950 1 . TYR 19 19 25950 1 . THR 20 20 25950 1 . ALA 21 21 25950 1 . ASN 22 22 25950 1 . ASN 23 23 25950 1 . GLY 24 24 25950 1 . LYS 25 25 25950 1 . ILE 26 26 25950 1 . THR 27 27 25950 1 . GLU 28 28 25950 1 . ARG 29 29 25950 1 . CYS 30 30 25950 1 . TRP 31 31 25950 1 . ASP 32 32 25950 1 . GLY 33 33 25950 1 . LYS 34 34 25950 1 . GLY 35 35 25950 1 . TRP 36 36 25950 1 . TYR 37 37 25950 1 . THR 38 38 25950 1 . GLY 39 39 25950 1 . ALA 40 40 25950 1 . PHE 41 41 25950 1 . ASN 42 42 25950 1 . GLU 43 43 25950 1 . PRO 44 44 25950 1 . GLY 45 45 25950 1 . ASP 46 46 25950 1 . ASN 47 47 25950 1 . VAL 48 48 25950 1 . SER 49 49 25950 1 . VAL 50 50 25950 1 . THR 51 51 25950 1 . SER 52 52 25950 1 . TRP 53 53 25950 1 . LEU 54 54 25950 1 . VAL 55 55 25950 1 . GLY 56 56 25950 1 . SER 57 57 25950 1 . ALA 58 58 25950 1 . ILE 59 59 25950 1 . HIS 60 60 25950 1 . ILE 61 61 25950 1 . ARG 62 62 25950 1 . VAL 63 63 25950 1 . TYR 64 64 25950 1 . ALA 65 65 25950 1 . SER 66 66 25950 1 . THR 67 67 25950 1 . GLY 68 68 25950 1 . THR 69 69 25950 1 . THR 70 70 25950 1 . THR 71 71 25950 1 . THR 72 72 25950 1 . GLU 73 73 25950 1 . TRP 74 74 25950 1 . CYS 75 75 25950 1 . TRP 76 76 25950 1 . ASP 77 77 25950 1 . GLY 78 78 25950 1 . ASN 79 79 25950 1 . GLY 80 80 25950 1 . TRP 81 81 25950 1 . THR 82 82 25950 1 . LYS 83 83 25950 1 . GLY 84 84 25950 1 . ALA 85 85 25950 1 . TYR 86 86 25950 1 . THR 87 87 25950 1 . ALA 88 88 25950 1 . THR 89 89 25950 1 . ASN 90 90 25950 1 stop_ save_ save_entity_BMA _Entity.Sf_category entity _Entity.Sf_framecode entity_BMA _Entity.Entry_ID 25950 _Entity.ID 5228 _Entity.BMRB_code BMA _Entity.Name BETA-D-MANNOSE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 180.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BETA-D-MANNOSE BMRB 25950 5228 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-D-MANNOSE BMRB 25950 5228 BMA 'Three letter code' 25950 5228 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMA $chem_comp_BMA 25950 5228 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 25950 _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 $RSL . 305 organism . 'Ralstonia solanacearum' b-proteobacteria . . Bacteria . Ralstonia solanacearum . . . . . . . . . . . . . 25950 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 25950 _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 $RSL . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 25950 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BMA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BMA _Chem_comp.Entry_ID 25950 _Chem_comp.ID BMA _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-MANNOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code BMA _Chem_comp.PDB_code BMA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BMA _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1CF5 _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25950 BMA C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25950 BMA InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 InChI InChI 1.03 25950 BMA OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 25950 BMA OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 25950 BMA OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 25950 BMA WQZGKKKJIJFFOK-RWOPYEJCSA-N InChIKey InChI 1.03 25950 BMA 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 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25950 BMA beta-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 25950 BMA 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 27.913 . -0.014 . -0.918 . -1.442 -0.578 -0.504 1 . 25950 BMA C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 28.289 . 1.181 . -0.018 . -0.493 -0.194 -1.642 2 . 25950 BMA C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 29.844 . 1.264 . -0.063 . 0.945 -0.515 -1.223 3 . 25950 BMA C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 30.565 . -0.137 . -0.527 . 1.227 0.168 0.119 4 . 25950 BMA C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 29.687 . -1.504 . -0.194 . 0.149 -0.244 1.124 5 . 25950 BMA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 29.877 . -2.207 . 1.231 . 0.442 0.405 2.478 6 . 25950 BMA O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 26.518 . -0.013 . -1.109 . -2.789 -0.311 -0.899 7 . 25950 BMA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 27.730 . 1.125 . 1.374 . -0.614 1.202 -1.915 8 . 25950 BMA O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 30.418 . 1.690 . 1.173 . 1.853 -0.027 -2.213 9 . 25950 BMA O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 30.854 . -0.128 . -1.954 . 2.510 -0.235 0.601 10 . 25950 BMA O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 28.253 . -1.252 . -0.293 . -1.130 0.181 0.661 11 . 25950 BMA O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 30.472 . -3.557 . 1.147 . -0.561 0.018 3.419 12 . 25950 BMA H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 28.466 . 0.085 . -1.880 . -1.333 -1.640 -0.284 13 . 25950 BMA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 27.818 . 2.114 . -0.405 . -0.748 -0.763 -2.537 14 . 25950 BMA H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 30.043 . 2.037 . -0.841 . 1.063 -1.593 -1.118 15 . 25950 BMA H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 31.501 . -0.179 . 0.077 . 1.211 1.250 -0.011 16 . 25950 BMA H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 30.101 . -2.195 . -0.964 . 0.152 -1.328 1.234 17 . 25950 BMA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 30.469 . -1.556 . 1.916 . 0.439 1.489 2.369 18 . 25950 BMA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 28.912 . -2.234 . 1.789 . 1.418 0.078 2.835 19 . 25950 BMA HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 26.286 . -0.749 . -1.663 . -3.354 -0.570 -0.159 20 . 25950 BMA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 27.961 . 1.861 . 1.928 . -1.534 1.360 -2.167 21 . 25950 BMA HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 31.366 . 1.740 . 1.145 . 1.630 -0.474 -3.041 22 . 25950 BMA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 31.271 . -0.938 . -2.222 . 3.157 0.035 -0.064 23 . 25950 BMA HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 30.584 . -3.974 . 1.992 . -0.340 0.447 4.256 24 . 25950 BMA 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 C1 C2 no N 1 . 25950 BMA 2 . SING C1 O1 no N 2 . 25950 BMA 3 . SING C1 O5 no N 3 . 25950 BMA 4 . SING C1 H1 no N 4 . 25950 BMA 5 . SING C2 C3 no N 5 . 25950 BMA 6 . SING C2 O2 no N 6 . 25950 BMA 7 . SING C2 H2 no N 7 . 25950 BMA 8 . SING C3 C4 no N 8 . 25950 BMA 9 . SING C3 O3 no N 9 . 25950 BMA 10 . SING C3 H3 no N 10 . 25950 BMA 11 . SING C4 C5 no N 11 . 25950 BMA 12 . SING C4 O4 no N 12 . 25950 BMA 13 . SING C4 H4 no N 13 . 25950 BMA 14 . SING C5 C6 no N 14 . 25950 BMA 15 . SING C5 O5 no N 15 . 25950 BMA 16 . SING C5 H5 no N 16 . 25950 BMA 17 . SING C6 O6 no N 17 . 25950 BMA 18 . SING C6 H61 no N 18 . 25950 BMA 19 . SING C6 H62 no N 19 . 25950 BMA 20 . SING O1 HO1 no N 20 . 25950 BMA 21 . SING O2 HO2 no N 21 . 25950 BMA 22 . SING O3 HO3 no N 22 . 25950 BMA 23 . SING O4 HO4 no N 23 . 25950 BMA 24 . SING O6 HO6 no N 24 . 25950 BMA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25950 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 RSL '[U-100% 13C; U-100% 15N]' . . 1 $RSL . . 2 . . mM . . . . 25950 1 2 BMA 'natural abundance' . . . . . . 24 . . mM . . . . 25950 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25950 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25950 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25950 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25950 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 25950 _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' 68 . mM 25950 1 pH 6.1 . pH 25950 1 pressure 1 . atm 25950 1 temperature 303 . K 25950 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25950 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25950 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25950 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25950 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25950 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25950 2 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 25950 _Software.ID 3 _Software.Name CCPN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken et al.' . . 25950 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25950 3 'data analysis' 25950 3 'peak picking' 25950 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25950 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 25950 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Uniform NMR System' . 800 . . . 25950 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 25950 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 5 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25950 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25950 _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.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 0.00 na indirect 0.251449530 . . . . . 25950 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25950 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25950 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25950 _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' . . . 25950 1 2 '3D HNCACB' . . . 25950 1 3 '3D CBCA(CO)NH' . . . 25950 1 4 '3D HNCO' . . . 25950 1 5 '2D (HB)CB(CGCD)HD' . . . 25950 1 6 '3D 1H-15N NOESY' . . . 25950 1 7 '3D 1H-13C NOESY' . . . 25950 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER CA C 13 57.62206 0.4 . . . . . . 1 SER CA . 25950 1 2 . 1 1 1 1 SER CB C 13 63.22367 0.4 . . . . . . 1 SER CB . 25950 1 3 . 1 1 2 2 SER H H 1 8.64964 0.04 . . . . . . 2 SER H . 25950 1 4 . 1 1 2 2 SER C C 13 174.23489 0.4 . . . . . . 2 SER C . 25950 1 5 . 1 1 2 2 SER CA C 13 58.26525 0.4 . . . . . . 2 SER CA . 25950 1 6 . 1 1 2 2 SER CB C 13 65.39989 0.4 . . . . . . 2 SER CB . 25950 1 7 . 1 1 2 2 SER N N 15 116.84762 0.2 . . . . . . 2 SER N . 25950 1 8 . 1 1 3 3 VAL H H 1 7.94019 0.04 . . . . . . 3 VAL H . 25950 1 9 . 1 1 3 3 VAL C C 13 173.60271 0.4 . . . . . . 3 VAL C . 25950 1 10 . 1 1 3 3 VAL CA C 13 61.88877 0.4 . . . . . . 3 VAL CA . 25950 1 11 . 1 1 3 3 VAL CB C 13 32.593635 0.4 . . . . . . 3 VAL CB . 25950 1 12 . 1 1 3 3 VAL N N 15 116.03946 0.2 . . . . . . 3 VAL N . 25950 1 13 . 1 1 4 4 GLN H H 1 7.56956 0.04 . . . . . . 4 GLN H . 25950 1 14 . 1 1 4 4 GLN HE21 H 1 6.97954 0.04 . . . . . . 4 GLN HE21 . 25950 1 15 . 1 1 4 4 GLN HE22 H 1 7.54448 0.04 . . . . . . 4 GLN HE22 . 25950 1 16 . 1 1 4 4 GLN C C 13 175.3826 0.4 . . . . . . 4 GLN C . 25950 1 17 . 1 1 4 4 GLN CA C 13 54.722175 0.4 . . . . . . 4 GLN CA . 25950 1 18 . 1 1 4 4 GLN CB C 13 31.32261 0.4 . . . . . . 4 GLN CB . 25950 1 19 . 1 1 4 4 GLN CG C 13 33.6732 0.4 . . . . . . 4 GLN CG . 25950 1 20 . 1 1 4 4 GLN N N 15 120.3766 0.2 . . . . . . 4 GLN N . 25950 1 21 . 1 1 4 4 GLN NE2 N 15 111.458655 0.2 . . . . . . 4 GLN NE2 . 25950 1 22 . 1 1 5 5 THR H H 1 8.08282 0.04 . . . . . . 5 THR H . 25950 1 23 . 1 1 5 5 THR C C 13 173.98283 0.4 . . . . . . 5 THR C . 25950 1 24 . 1 1 5 5 THR CA C 13 59.40955 0.4 . . . . . . 5 THR CA . 25950 1 25 . 1 1 5 5 THR CB C 13 73.661525 0.4 . . . . . . 5 THR CB . 25950 1 26 . 1 1 5 5 THR N N 15 111.99282 0.2 . . . . . . 5 THR N . 25950 1 27 . 1 1 6 6 ALA H H 1 8.81581 0.04 . . . . . . 6 ALA H . 25950 1 28 . 1 1 6 6 ALA C C 13 174.1389 0.4 . . . . . . 6 ALA C . 25950 1 29 . 1 1 6 6 ALA CA C 13 51.7703 0.4 . . . . . . 6 ALA CA . 25950 1 30 . 1 1 6 6 ALA CB C 13 24.37831 0.4 . . . . . . 6 ALA CB . 25950 1 31 . 1 1 6 6 ALA N N 15 120.88232 0.2 . . . . . . 6 ALA N . 25950 1 32 . 1 1 7 7 ALA H H 1 8.94378 0.04 . . . . . . 7 ALA H . 25950 1 33 . 1 1 7 7 ALA C C 13 175.91889 0.4 . . . . . . 7 ALA C . 25950 1 34 . 1 1 7 7 ALA CA C 13 51.115585 0.4 . . . . . . 7 ALA CA . 25950 1 35 . 1 1 7 7 ALA CB C 13 23.786865 0.4 . . . . . . 7 ALA CB . 25950 1 36 . 1 1 7 7 ALA N N 15 123.31156 0.2 . . . . . . 7 ALA N . 25950 1 37 . 1 1 8 8 THR H H 1 8.97647 0.04 . . . . . . 8 THR H . 25950 1 38 . 1 1 8 8 THR C C 13 170.19491 0.4 . . . . . . 8 THR C . 25950 1 39 . 1 1 8 8 THR CA C 13 60.53063 0.4 . . . . . . 8 THR CA . 25950 1 40 . 1 1 8 8 THR CB C 13 70.288865 0.4 . . . . . . 8 THR CB . 25950 1 41 . 1 1 8 8 THR N N 15 114.50555 0.2 . . . . . . 8 THR N . 25950 1 42 . 1 1 9 9 SER H H 1 8.17162 0.04 . . . . . . 9 SER H . 25950 1 43 . 1 1 9 9 SER C C 13 173.79865 0.4 . . . . . . 9 SER C . 25950 1 44 . 1 1 9 9 SER CA C 13 57.42483 0.4 . . . . . . 9 SER CA . 25950 1 45 . 1 1 9 9 SER CB C 13 67.347315 0.4 . . . . . . 9 SER CB . 25950 1 46 . 1 1 9 9 SER N N 15 116.72914 0.2 . . . . . . 9 SER N . 25950 1 47 . 1 1 10 10 TRP H H 1 8.52767 0.04 . . . . . . 10 TRP H . 25950 1 48 . 1 1 10 10 TRP HD1 H 1 7.0023 0.04 . . . . . . 10 TRP HD1 . 25950 1 49 . 1 1 10 10 TRP HE1 H 1 9.87461 0.04 . . . . . . 10 TRP HE1 . 25950 1 50 . 1 1 10 10 TRP C C 13 174.81539 0.4 . . . . . . 10 TRP C . 25950 1 51 . 1 1 10 10 TRP CA C 13 57.67893 0.4 . . . . . . 10 TRP CA . 25950 1 52 . 1 1 10 10 TRP CB C 13 32.16315 0.4 . . . . . . 10 TRP CB . 25950 1 53 . 1 1 10 10 TRP N N 15 116.32753 0.2 . . . . . . 10 TRP N . 25950 1 54 . 1 1 10 10 TRP NE1 N 15 128.88473 0.2 . . . . . . 10 TRP NE1 . 25950 1 55 . 1 1 11 11 GLY H H 1 8.82813 0.04 . . . . . . 11 GLY H . 25950 1 56 . 1 1 11 11 GLY C C 13 173.55627 0.4 . . . . . . 11 GLY C . 25950 1 57 . 1 1 11 11 GLY CA C 13 44.645805 0.4 . . . . . . 11 GLY CA . 25950 1 58 . 1 1 11 11 GLY N N 15 105.82905 0.2 . . . . . . 11 GLY N . 25950 1 59 . 1 1 12 12 THR H H 1 8.1368 0.04 . . . . . . 12 THR H . 25950 1 60 . 1 1 12 12 THR C C 13 175.41945 0.4 . . . . . . 12 THR C . 25950 1 61 . 1 1 12 12 THR CA C 13 61.564195 0.4 . . . . . . 12 THR CA . 25950 1 62 . 1 1 12 12 THR CB C 13 69.83715 0.4 . . . . . . 12 THR CB . 25950 1 63 . 1 1 12 12 THR N N 15 105.51868 0.2 . . . . . . 12 THR N . 25950 1 64 . 1 1 13 13 VAL H H 1 7.96687 0.04 . . . . . . 13 VAL H . 25950 1 65 . 1 1 13 13 VAL CA C 13 67.93557 0.4 . . . . . . 13 VAL CA . 25950 1 66 . 1 1 13 13 VAL CB C 13 29.95618 0.4 . . . . . . 13 VAL CB . 25950 1 67 . 1 1 13 13 VAL N N 15 124.01278 0.2 . . . . . . 13 VAL N . 25950 1 68 . 1 1 14 14 PRO C C 13 174.94573 0.4 . . . . . . 14 PRO C . 25950 1 69 . 1 1 14 14 PRO CA C 13 62.47452 0.4 . . . . . . 14 PRO CA . 25950 1 70 . 1 1 14 14 PRO CB C 13 32.58256 0.4 . . . . . . 14 PRO CB . 25950 1 71 . 1 1 15 15 SER H H 1 7.12156 0.04 . . . . . . 15 SER H . 25950 1 72 . 1 1 15 15 SER C C 13 173.16689 0.4 . . . . . . 15 SER C . 25950 1 73 . 1 1 15 15 SER CA C 13 58.828125 0.4 . . . . . . 15 SER CA . 25950 1 74 . 1 1 15 15 SER CB C 13 63.936965 0.4 . . . . . . 15 SER CB . 25950 1 75 . 1 1 15 15 SER N N 15 110.13592 0.2 . . . . . . 15 SER N . 25950 1 76 . 1 1 16 16 ILE H H 1 8.75834 0.04 . . . . . . 16 ILE H . 25950 1 77 . 1 1 16 16 ILE C C 13 177.41735 0.4 . . . . . . 16 ILE C . 25950 1 78 . 1 1 16 16 ILE CA C 13 59.97912 0.4 . . . . . . 16 ILE CA . 25950 1 79 . 1 1 16 16 ILE CB C 13 42.238365 0.4 . . . . . . 16 ILE CB . 25950 1 80 . 1 1 16 16 ILE N N 15 118.98945 0.2 . . . . . . 16 ILE N . 25950 1 81 . 1 1 17 17 ARG H H 1 8.89084 0.04 . . . . . . 17 ARG H . 25950 1 82 . 1 1 17 17 ARG C C 13 174.02505 0.4 . . . . . . 17 ARG C . 25950 1 83 . 1 1 17 17 ARG CA C 13 53.66125 0.4 . . . . . . 17 ARG CA . 25950 1 84 . 1 1 17 17 ARG CB C 13 33.9618 0.4 . . . . . . 17 ARG CB . 25950 1 85 . 1 1 17 17 ARG N N 15 128.19741 0.2 . . . . . . 17 ARG N . 25950 1 86 . 1 1 18 18 VAL H H 1 8.61475 0.04 . . . . . . 18 VAL H . 25950 1 87 . 1 1 18 18 VAL C C 13 175.92772 0.4 . . . . . . 18 VAL C . 25950 1 88 . 1 1 18 18 VAL CA C 13 60.857315 0.4 . . . . . . 18 VAL CA . 25950 1 89 . 1 1 18 18 VAL CB C 13 34.50656 0.4 . . . . . . 18 VAL CB . 25950 1 90 . 1 1 18 18 VAL N N 15 120.90555 0.2 . . . . . . 18 VAL N . 25950 1 91 . 1 1 19 19 TYR H H 1 9.67841 0.04 . . . . . . 19 TYR H . 25950 1 92 . 1 1 19 19 TYR C C 13 174.92297 0.4 . . . . . . 19 TYR C . 25950 1 93 . 1 1 19 19 TYR CA C 13 56.97441 0.4 . . . . . . 19 TYR CA . 25950 1 94 . 1 1 19 19 TYR CB C 13 41.17093 0.4 . . . . . . 19 TYR CB . 25950 1 95 . 1 1 19 19 TYR N N 15 132.64665 0.2 . . . . . . 19 TYR N . 25950 1 96 . 1 1 20 20 THR H H 1 8.6732 0.04 . . . . . . 20 THR H . 25950 1 97 . 1 1 20 20 THR C C 13 172.83074 0.4 . . . . . . 20 THR C . 25950 1 98 . 1 1 20 20 THR CA C 13 61.66001 0.4 . . . . . . 20 THR CA . 25950 1 99 . 1 1 20 20 THR CB C 13 71.00831 0.4 . . . . . . 20 THR CB . 25950 1 100 . 1 1 20 20 THR N N 15 117.05568 0.2 . . . . . . 20 THR N . 25950 1 101 . 1 1 21 21 ALA H H 1 9.49063 0.04 . . . . . . 21 ALA H . 25950 1 102 . 1 1 21 21 ALA C C 13 176.1185 0.4 . . . . . . 21 ALA C . 25950 1 103 . 1 1 21 21 ALA CA C 13 50.811535 0.4 . . . . . . 21 ALA CA . 25950 1 104 . 1 1 21 21 ALA CB C 13 19.42288 0.4 . . . . . . 21 ALA CB . 25950 1 105 . 1 1 21 21 ALA N N 15 131.7884 0.2 . . . . . . 21 ALA N . 25950 1 106 . 1 1 22 22 ASN H H 1 8.98898 0.04 . . . . . . 22 ASN H . 25950 1 107 . 1 1 22 22 ASN HD21 H 1 6.51681 0.04 . . . . . . 22 ASN HD21 . 25950 1 108 . 1 1 22 22 ASN HD22 H 1 7.48892 0.04 . . . . . . 22 ASN HD22 . 25950 1 109 . 1 1 22 22 ASN C C 13 175.27923 0.4 . . . . . . 22 ASN C . 25950 1 110 . 1 1 22 22 ASN CA C 13 52.45485 0.4 . . . . . . 22 ASN CA . 25950 1 111 . 1 1 22 22 ASN CB C 13 41.16657 0.4 . . . . . . 22 ASN CB . 25950 1 112 . 1 1 22 22 ASN CG C 13 175.4032 0.4 . . . . . . 22 ASN CG . 25950 1 113 . 1 1 22 22 ASN N N 15 121.97303 0.2 . . . . . . 22 ASN N . 25950 1 114 . 1 1 22 22 ASN ND2 N 15 109.84692 0.2 . . . . . . 22 ASN ND2 . 25950 1 115 . 1 1 23 23 ASN H H 1 9.26301 0.04 . . . . . . 23 ASN H . 25950 1 116 . 1 1 23 23 ASN HD21 H 1 6.73566 0.04 . . . . . . 23 ASN HD21 . 25950 1 117 . 1 1 23 23 ASN HD22 H 1 7.49842 0.04 . . . . . . 23 ASN HD22 . 25950 1 118 . 1 1 23 23 ASN C C 13 175.24196 0.4 . . . . . . 23 ASN C . 25950 1 119 . 1 1 23 23 ASN CA C 13 54.213735 0.4 . . . . . . 23 ASN CA . 25950 1 120 . 1 1 23 23 ASN CB C 13 37.28659 0.4 . . . . . . 23 ASN CB . 25950 1 121 . 1 1 23 23 ASN CG C 13 178.2572 0.4 . . . . . . 23 ASN CG . 25950 1 122 . 1 1 23 23 ASN N N 15 125.46896 0.2 . . . . . . 23 ASN N . 25950 1 123 . 1 1 23 23 ASN ND2 N 15 112.220535 0.2 . . . . . . 23 ASN ND2 . 25950 1 124 . 1 1 24 24 GLY H H 1 8.86649 0.04 . . . . . . 24 GLY H . 25950 1 125 . 1 1 24 24 GLY C C 13 175.35048 0.4 . . . . . . 24 GLY C . 25950 1 126 . 1 1 24 24 GLY CA C 13 45.79359 0.4 . . . . . . 24 GLY CA . 25950 1 127 . 1 1 24 24 GLY N N 15 104.07452 0.2 . . . . . . 24 GLY N . 25950 1 128 . 1 1 25 25 LYS H H 1 7.79717 0.04 . . . . . . 25 LYS H . 25950 1 129 . 1 1 25 25 LYS C C 13 174.0992 0.4 . . . . . . 25 LYS C . 25950 1 130 . 1 1 25 25 LYS CA C 13 55.16495 0.4 . . . . . . 25 LYS CA . 25950 1 131 . 1 1 25 25 LYS CB C 13 35.65586 0.4 . . . . . . 25 LYS CB . 25950 1 132 . 1 1 25 25 LYS N N 15 122.85712 0.2 . . . . . . 25 LYS N . 25950 1 133 . 1 1 26 26 ILE H H 1 8.96844 0.04 . . . . . . 26 ILE H . 25950 1 134 . 1 1 26 26 ILE C C 13 175.49577 0.4 . . . . . . 26 ILE C . 25950 1 135 . 1 1 26 26 ILE CA C 13 59.404555 0.4 . . . . . . 26 ILE CA . 25950 1 136 . 1 1 26 26 ILE CB C 13 39.47796 0.4 . . . . . . 26 ILE CB . 25950 1 137 . 1 1 26 26 ILE N N 15 123.93406 0.2 . . . . . . 26 ILE N . 25950 1 138 . 1 1 27 27 THR H H 1 8.14615 0.04 . . . . . . 27 THR H . 25950 1 139 . 1 1 27 27 THR C C 13 172.99763 0.4 . . . . . . 27 THR C . 25950 1 140 . 1 1 27 27 THR CA C 13 60.06108 0.4 . . . . . . 27 THR CA . 25950 1 141 . 1 1 27 27 THR CB C 13 71.698775 0.4 . . . . . . 27 THR CB . 25950 1 142 . 1 1 27 27 THR N N 15 114.9364 0.2 . . . . . . 27 THR N . 25950 1 143 . 1 1 28 28 GLU H H 1 8.78623 0.04 . . . . . . 28 GLU H . 25950 1 144 . 1 1 28 28 GLU C C 13 175.54457 0.4 . . . . . . 28 GLU C . 25950 1 145 . 1 1 28 28 GLU CA C 13 54.998075 0.4 . . . . . . 28 GLU CA . 25950 1 146 . 1 1 28 28 GLU CB C 13 37.709715 0.4 . . . . . . 28 GLU CB . 25950 1 147 . 1 1 28 28 GLU N N 15 122.7121 0.2 . . . . . . 28 GLU N . 25950 1 148 . 1 1 29 29 ARG H H 1 8.88348 0.04 . . . . . . 29 ARG H . 25950 1 149 . 1 1 29 29 ARG C C 13 175.13363 0.4 . . . . . . 29 ARG C . 25950 1 150 . 1 1 29 29 ARG CA C 13 52.72418 0.4 . . . . . . 29 ARG CA . 25950 1 151 . 1 1 29 29 ARG CB C 13 33.495345 0.4 . . . . . . 29 ARG CB . 25950 1 152 . 1 1 29 29 ARG N N 15 127.38922 0.2 . . . . . . 29 ARG N . 25950 1 153 . 1 1 30 30 CYS H H 1 9.23347 0.04 . . . . . . 30 CYS H . 25950 1 154 . 1 1 30 30 CYS C C 13 171.06298 0.4 . . . . . . 30 CYS C . 25950 1 155 . 1 1 30 30 CYS CA C 13 56.47705 0.4 . . . . . . 30 CYS CA . 25950 1 156 . 1 1 30 30 CYS CB C 13 30.124595 0.4 . . . . . . 30 CYS CB . 25950 1 157 . 1 1 30 30 CYS N N 15 119.15395 0.2 . . . . . . 30 CYS N . 25950 1 158 . 1 1 31 31 TRP H H 1 7.97856 0.04 . . . . . . 31 TRP H . 25950 1 159 . 1 1 31 31 TRP HD1 H 1 6.9127 0.04 . . . . . . 31 TRP HD1 . 25950 1 160 . 1 1 31 31 TRP HE1 H 1 10.16167 0.04 . . . . . . 31 TRP HE1 . 25950 1 161 . 1 1 31 31 TRP C C 13 175.01972 0.4 . . . . . . 31 TRP C . 25950 1 162 . 1 1 31 31 TRP CA C 13 56.364825 0.4 . . . . . . 31 TRP CA . 25950 1 163 . 1 1 31 31 TRP CB C 13 30.339675 0.4 . . . . . . 31 TRP CB . 25950 1 164 . 1 1 31 31 TRP N N 15 121.79703 0.2 . . . . . . 31 TRP N . 25950 1 165 . 1 1 31 31 TRP NE1 N 15 129.22416 0.2 . . . . . . 31 TRP NE1 . 25950 1 166 . 1 1 32 32 ASP H H 1 8.70299 0.04 . . . . . . 32 ASP H . 25950 1 167 . 1 1 32 32 ASP CA C 13 52.66338 0.4 . . . . . . 32 ASP CA . 25950 1 168 . 1 1 32 32 ASP CB C 13 42.76604 0.4 . . . . . . 32 ASP CB . 25950 1 169 . 1 1 32 32 ASP N N 15 126.31106 0.2 . . . . . . 32 ASP N . 25950 1 170 . 1 1 33 33 GLY C C 13 174.32227 0.4 . . . . . . 33 GLY C . 25950 1 171 . 1 1 33 33 GLY CA C 13 45.6586 0.4 . . . . . . 33 GLY CA . 25950 1 172 . 1 1 34 34 LYS H H 1 7.42354 0.04 . . . . . . 34 LYS H . 25950 1 173 . 1 1 34 34 LYS CA C 13 54.76835 0.4 . . . . . . 34 LYS CA . 25950 1 174 . 1 1 34 34 LYS CB C 13 33.21858 0.4 . . . . . . 34 LYS CB . 25950 1 175 . 1 1 34 34 LYS N N 15 119.18786 0.2 . . . . . . 34 LYS N . 25950 1 176 . 1 1 35 35 GLY C C 13 173.82058 0.4 . . . . . . 35 GLY C . 25950 1 177 . 1 1 35 35 GLY CA C 13 44.19042 0.4 . . . . . . 35 GLY CA . 25950 1 178 . 1 1 36 36 TRP H H 1 8.90853 0.04 . . . . . . 36 TRP H . 25950 1 179 . 1 1 36 36 TRP HD1 H 1 7.2326 0.04 . . . . . . 36 TRP HD1 . 25950 1 180 . 1 1 36 36 TRP HE1 H 1 11.12621 0.04 . . . . . . 36 TRP HE1 . 25950 1 181 . 1 1 36 36 TRP C C 13 177.42117 0.4 . . . . . . 36 TRP C . 25950 1 182 . 1 1 36 36 TRP CA C 13 57.828075 0.4 . . . . . . 36 TRP CA . 25950 1 183 . 1 1 36 36 TRP CB C 13 30.07307 0.4 . . . . . . 36 TRP CB . 25950 1 184 . 1 1 36 36 TRP N N 15 122.81711 0.2 . . . . . . 36 TRP N . 25950 1 185 . 1 1 36 36 TRP NE1 N 15 133.08634 0.2 . . . . . . 36 TRP NE1 . 25950 1 186 . 1 1 37 37 TYR H H 1 9.27747 0.04 . . . . . . 37 TYR H . 25950 1 187 . 1 1 37 37 TYR C C 13 174.35998 0.4 . . . . . . 37 TYR C . 25950 1 188 . 1 1 37 37 TYR CA C 13 56.408235 0.4 . . . . . . 37 TYR CA . 25950 1 189 . 1 1 37 37 TYR CB C 13 40.30954 0.4 . . . . . . 37 TYR CB . 25950 1 190 . 1 1 37 37 TYR N N 15 119.17927 0.2 . . . . . . 37 TYR N . 25950 1 191 . 1 1 38 38 THR H H 1 9.2553 0.04 . . . . . . 38 THR H . 25950 1 192 . 1 1 38 38 THR C C 13 174.87187 0.4 . . . . . . 38 THR C . 25950 1 193 . 1 1 38 38 THR CA C 13 64.513835 0.4 . . . . . . 38 THR CA . 25950 1 194 . 1 1 38 38 THR CB C 13 69.35728 0.4 . . . . . . 38 THR CB . 25950 1 195 . 1 1 38 38 THR N N 15 121.49922 0.2 . . . . . . 38 THR N . 25950 1 196 . 1 1 39 39 GLY H H 1 8.50823 0.04 . . . . . . 39 GLY H . 25950 1 197 . 1 1 39 39 GLY C C 13 174.1402 0.4 . . . . . . 39 GLY C . 25950 1 198 . 1 1 39 39 GLY CA C 13 44.52477 0.4 . . . . . . 39 GLY CA . 25950 1 199 . 1 1 39 39 GLY N N 15 115.72087 0.2 . . . . . . 39 GLY N . 25950 1 200 . 1 1 40 40 ALA H H 1 8.71637 0.04 . . . . . . 40 ALA H . 25950 1 201 . 1 1 40 40 ALA C C 13 178.59889 0.4 . . . . . . 40 ALA C . 25950 1 202 . 1 1 40 40 ALA CA C 13 53.35277 0.4 . . . . . . 40 ALA CA . 25950 1 203 . 1 1 40 40 ALA CB C 13 19.56322 0.4 . . . . . . 40 ALA CB . 25950 1 204 . 1 1 40 40 ALA N N 15 120.33113 0.2 . . . . . . 40 ALA N . 25950 1 205 . 1 1 41 41 PHE H H 1 7.68319 0.04 . . . . . . 41 PHE H . 25950 1 206 . 1 1 41 41 PHE C C 13 175.26616 0.4 . . . . . . 41 PHE C . 25950 1 207 . 1 1 41 41 PHE CA C 13 60.483365 0.4 . . . . . . 41 PHE CA . 25950 1 208 . 1 1 41 41 PHE CB C 13 38.70267 0.4 . . . . . . 41 PHE CB . 25950 1 209 . 1 1 41 41 PHE N N 15 118.2637 0.2 . . . . . . 41 PHE N . 25950 1 210 . 1 1 42 42 ASN H H 1 7.52585 0.04 . . . . . . 42 ASN H . 25950 1 211 . 1 1 42 42 ASN HD21 H 1 6.45271 0.04 . . . . . . 42 ASN HD21 . 25950 1 212 . 1 1 42 42 ASN HD22 H 1 7.21756 0.04 . . . . . . 42 ASN HD22 . 25950 1 213 . 1 1 42 42 ASN C C 13 173.44773 0.4 . . . . . . 42 ASN C . 25950 1 214 . 1 1 42 42 ASN CA C 13 52.823715 0.4 . . . . . . 42 ASN CA . 25950 1 215 . 1 1 42 42 ASN CB C 13 39.40639 0.4 . . . . . . 42 ASN CB . 25950 1 216 . 1 1 42 42 ASN N N 15 128.47805 0.2 . . . . . . 42 ASN N . 25950 1 217 . 1 1 42 42 ASN ND2 N 15 110.91967 0.2 . . . . . . 42 ASN ND2 . 25950 1 218 . 1 1 43 43 GLU H H 1 7.37423 0.04 . . . . . . 43 GLU H . 25950 1 219 . 1 1 43 43 GLU C C 13 175.26616 0.4 . . . . . . 43 GLU C . 25950 1 220 . 1 1 43 43 GLU CA C 13 51.93797 0.4 . . . . . . 43 GLU CA . 25950 1 221 . 1 1 43 43 GLU CB C 13 29.95818 0.4 . . . . . . 43 GLU CB . 25950 1 222 . 1 1 43 43 GLU N N 15 121.02896 0.2 . . . . . . 43 GLU N . 25950 1 223 . 1 1 44 44 PRO C C 13 176.47219 0.4 . . . . . . 44 PRO C . 25950 1 224 . 1 1 44 44 PRO CA C 13 62.29199 0.4 . . . . . . 44 PRO CA . 25950 1 225 . 1 1 44 44 PRO CB C 13 32.80415 0.4 . . . . . . 44 PRO CB . 25950 1 226 . 1 1 45 45 GLY H H 1 7.72358 0.04 . . . . . . 45 GLY H . 25950 1 227 . 1 1 45 45 GLY C C 13 170.145 0.4 . . . . . . 45 GLY C . 25950 1 228 . 1 1 45 45 GLY CA C 13 46.191645 0.4 . . . . . . 45 GLY CA . 25950 1 229 . 1 1 45 45 GLY N N 15 107.89203 0.2 . . . . . . 45 GLY N . 25950 1 230 . 1 1 46 46 ASP H H 1 8.51319 0.04 . . . . . . 46 ASP H . 25950 1 231 . 1 1 46 46 ASP C C 13 175.73765 0.4 . . . . . . 46 ASP C . 25950 1 232 . 1 1 46 46 ASP CA C 13 54.389465 0.4 . . . . . . 46 ASP CA . 25950 1 233 . 1 1 46 46 ASP CB C 13 43.71323 0.4 . . . . . . 46 ASP CB . 25950 1 234 . 1 1 46 46 ASP N N 15 117.29844 0.2 . . . . . . 46 ASP N . 25950 1 235 . 1 1 47 47 ASN H H 1 7.8668 0.04 . . . . . . 47 ASN H . 25950 1 236 . 1 1 47 47 ASN HD21 H 1 7.72911 0.04 . . . . . . 47 ASN HD21 . 25950 1 237 . 1 1 47 47 ASN HD22 H 1 7.99931 0.04 . . . . . . 47 ASN HD22 . 25950 1 238 . 1 1 47 47 ASN C C 13 172.74645 0.4 . . . . . . 47 ASN C . 25950 1 239 . 1 1 47 47 ASN CA C 13 52.565555 0.4 . . . . . . 47 ASN CA . 25950 1 240 . 1 1 47 47 ASN CB C 13 44.432285 0.4 . . . . . . 47 ASN CB . 25950 1 241 . 1 1 47 47 ASN N N 15 116.70442 0.2 . . . . . . 47 ASN N . 25950 1 242 . 1 1 47 47 ASN ND2 N 15 114.818085 0.2 . . . . . . 47 ASN ND2 . 25950 1 243 . 1 1 48 48 VAL H H 1 9.88902 0.04 . . . . . . 48 VAL H . 25950 1 244 . 1 1 48 48 VAL C C 13 172.78605 0.4 . . . . . . 48 VAL C . 25950 1 245 . 1 1 48 48 VAL CA C 13 59.146395 0.4 . . . . . . 48 VAL CA . 25950 1 246 . 1 1 48 48 VAL CB C 13 36.517445 0.4 . . . . . . 48 VAL CB . 25950 1 247 . 1 1 48 48 VAL N N 15 125.13838 0.2 . . . . . . 48 VAL N . 25950 1 248 . 1 1 49 49 SER H H 1 8.35228 0.04 . . . . . . 49 SER H . 25950 1 249 . 1 1 49 49 SER C C 13 172.03157 0.4 . . . . . . 49 SER C . 25950 1 250 . 1 1 49 49 SER CA C 13 58.56345 0.4 . . . . . . 49 SER CA . 25950 1 251 . 1 1 49 49 SER CB C 13 67.329995 0.4 . . . . . . 49 SER CB . 25950 1 252 . 1 1 49 49 SER N N 15 121.60093 0.2 . . . . . . 49 SER N . 25950 1 253 . 1 1 50 50 VAL H H 1 8.54513 0.04 . . . . . . 50 VAL H . 25950 1 254 . 1 1 50 50 VAL C C 13 176.78212 0.4 . . . . . . 50 VAL C . 25950 1 255 . 1 1 50 50 VAL CA C 13 59.1777 0.4 . . . . . . 50 VAL CA . 25950 1 256 . 1 1 50 50 VAL CB C 13 35.235495 0.4 . . . . . . 50 VAL CB . 25950 1 257 . 1 1 50 50 VAL N N 15 116.15023 0.2 . . . . . . 50 VAL N . 25950 1 258 . 1 1 51 51 THR H H 1 8.92636 0.04 . . . . . . 51 THR H . 25950 1 259 . 1 1 51 51 THR C C 13 170.11596 0.4 . . . . . . 51 THR C . 25950 1 260 . 1 1 51 51 THR CA C 13 61.047055 0.4 . . . . . . 51 THR CA . 25950 1 261 . 1 1 51 51 THR CB C 13 69.91274 0.4 . . . . . . 51 THR CB . 25950 1 262 . 1 1 51 51 THR N N 15 118.82407 0.2 . . . . . . 51 THR N . 25950 1 263 . 1 1 52 52 SER H H 1 8.26926 0.04 . . . . . . 52 SER H . 25950 1 264 . 1 1 52 52 SER C C 13 172.16252 0.4 . . . . . . 52 SER C . 25950 1 265 . 1 1 52 52 SER CA C 13 57.794865 0.4 . . . . . . 52 SER CA . 25950 1 266 . 1 1 52 52 SER CB C 13 67.26962 0.4 . . . . . . 52 SER CB . 25950 1 267 . 1 1 52 52 SER N N 15 118.51428 0.2 . . . . . . 52 SER N . 25950 1 268 . 1 1 53 53 TRP H H 1 8.64591 0.04 . . . . . . 53 TRP H . 25950 1 269 . 1 1 53 53 TRP HD1 H 1 6.6211 0.04 . . . . . . 53 TRP HD1 . 25950 1 270 . 1 1 53 53 TRP HE1 H 1 9.42957 0.04 . . . . . . 53 TRP HE1 . 25950 1 271 . 1 1 53 53 TRP C C 13 172.23152 0.4 . . . . . . 53 TRP C . 25950 1 272 . 1 1 53 53 TRP CA C 13 57.72372 0.4 . . . . . . 53 TRP CA . 25950 1 273 . 1 1 53 53 TRP CB C 13 31.772485 0.4 . . . . . . 53 TRP CB . 25950 1 274 . 1 1 53 53 TRP N N 15 118.39433 0.2 . . . . . . 53 TRP N . 25950 1 275 . 1 1 53 53 TRP NE1 N 15 128.04434 0.2 . . . . . . 53 TRP NE1 . 25950 1 276 . 1 1 54 54 LEU H H 1 8.52688 0.04 . . . . . . 54 LEU H . 25950 1 277 . 1 1 54 54 LEU C C 13 178.31131 0.4 . . . . . . 54 LEU C . 25950 1 278 . 1 1 54 54 LEU CA C 13 53.54404 0.4 . . . . . . 54 LEU CA . 25950 1 279 . 1 1 54 54 LEU CB C 13 45.424175 0.4 . . . . . . 54 LEU CB . 25950 1 280 . 1 1 54 54 LEU N N 15 122.12461 0.2 . . . . . . 54 LEU N . 25950 1 281 . 1 1 55 55 VAL H H 1 8.6543 0.04 . . . . . . 55 VAL H . 25950 1 282 . 1 1 55 55 VAL C C 13 177.33163 0.4 . . . . . . 55 VAL C . 25950 1 283 . 1 1 55 55 VAL CA C 13 62.405405 0.4 . . . . . . 55 VAL CA . 25950 1 284 . 1 1 55 55 VAL CB C 13 32.470255 0.4 . . . . . . 55 VAL CB . 25950 1 285 . 1 1 55 55 VAL N N 15 123.01032 0.2 . . . . . . 55 VAL N . 25950 1 286 . 1 1 56 56 GLY H H 1 9.1675 0.04 . . . . . . 56 GLY H . 25950 1 287 . 1 1 56 56 GLY C C 13 174.47123 0.4 . . . . . . 56 GLY C . 25950 1 288 . 1 1 56 56 GLY CA C 13 47.31988 0.4 . . . . . . 56 GLY CA . 25950 1 289 . 1 1 56 56 GLY N N 15 119.15676 0.2 . . . . . . 56 GLY N . 25950 1 290 . 1 1 57 57 SER H H 1 8.90489 0.04 . . . . . . 57 SER H . 25950 1 291 . 1 1 57 57 SER C C 13 173.51317 0.4 . . . . . . 57 SER C . 25950 1 292 . 1 1 57 57 SER CA C 13 58.106225 0.4 . . . . . . 57 SER CA . 25950 1 293 . 1 1 57 57 SER CB C 13 64.028075 0.4 . . . . . . 57 SER CB . 25950 1 294 . 1 1 57 57 SER N N 15 122.0988 0.2 . . . . . . 57 SER N . 25950 1 295 . 1 1 58 58 ALA H H 1 8.12143 0.04 . . . . . . 58 ALA H . 25950 1 296 . 1 1 58 58 ALA C C 13 174.96615 0.4 . . . . . . 58 ALA C . 25950 1 297 . 1 1 58 58 ALA CA C 13 51.767815 0.4 . . . . . . 58 ALA CA . 25950 1 298 . 1 1 58 58 ALA CB C 13 20.127435 0.4 . . . . . . 58 ALA CB . 25950 1 299 . 1 1 58 58 ALA N N 15 127.18936 0.2 . . . . . . 58 ALA N . 25950 1 300 . 1 1 59 59 ILE H H 1 7.51556 0.04 . . . . . . 59 ILE H . 25950 1 301 . 1 1 59 59 ILE C C 13 172.25305 0.4 . . . . . . 59 ILE C . 25950 1 302 . 1 1 59 59 ILE CA C 13 56.314445 0.4 . . . . . . 59 ILE CA . 25950 1 303 . 1 1 59 59 ILE CB C 13 39.883485 0.4 . . . . . . 59 ILE CB . 25950 1 304 . 1 1 59 59 ILE N N 15 123.81027 0.2 . . . . . . 59 ILE N . 25950 1 305 . 1 1 60 60 HIS H H 1 7.54347 0.04 . . . . . . 60 HIS H . 25950 1 306 . 1 1 60 60 HIS HD2 H 1 6.7224 0.04 . . . . . . 60 HIS HD2 . 25950 1 307 . 1 1 60 60 HIS C C 13 172.60347 0.4 . . . . . . 60 HIS C . 25950 1 308 . 1 1 60 60 HIS CA C 13 53.135445 0.4 . . . . . . 60 HIS CA . 25950 1 309 . 1 1 60 60 HIS CB C 13 29.88654 0.4 . . . . . . 60 HIS CB . 25950 1 310 . 1 1 60 60 HIS N N 15 123.14607 0.2 . . . . . . 60 HIS N . 25950 1 311 . 1 1 61 61 ILE H H 1 8.59381 0.04 . . . . . . 61 ILE H . 25950 1 312 . 1 1 61 61 ILE C C 13 176.98707 0.4 . . . . . . 61 ILE C . 25950 1 313 . 1 1 61 61 ILE CA C 13 60.44933 0.4 . . . . . . 61 ILE CA . 25950 1 314 . 1 1 61 61 ILE CB C 13 41.41217 0.4 . . . . . . 61 ILE CB . 25950 1 315 . 1 1 61 61 ILE N N 15 119.31422 0.2 . . . . . . 61 ILE N . 25950 1 316 . 1 1 62 62 ARG H H 1 9.17544 0.04 . . . . . . 62 ARG H . 25950 1 317 . 1 1 62 62 ARG C C 13 172.87915 0.4 . . . . . . 62 ARG C . 25950 1 318 . 1 1 62 62 ARG CA C 13 53.359325 0.4 . . . . . . 62 ARG CA . 25950 1 319 . 1 1 62 62 ARG CB C 13 32.59882 0.4 . . . . . . 62 ARG CB . 25950 1 320 . 1 1 62 62 ARG N N 15 129.91731 0.2 . . . . . . 62 ARG N . 25950 1 321 . 1 1 63 63 VAL H H 1 8.86836 0.04 . . . . . . 63 VAL H . 25950 1 322 . 1 1 63 63 VAL C C 13 174.1183 0.4 . . . . . . 63 VAL C . 25950 1 323 . 1 1 63 63 VAL CA C 13 60.221985 0.4 . . . . . . 63 VAL CA . 25950 1 324 . 1 1 63 63 VAL CB C 13 34.1058 0.4 . . . . . . 63 VAL CB . 25950 1 325 . 1 1 63 63 VAL N N 15 123.46055 0.2 . . . . . . 63 VAL N . 25950 1 326 . 1 1 64 64 TYR H H 1 8.63302 0.04 . . . . . . 64 TYR H . 25950 1 327 . 1 1 64 64 TYR C C 13 175.24313 0.4 . . . . . . 64 TYR C . 25950 1 328 . 1 1 64 64 TYR CA C 13 57.869375 0.4 . . . . . . 64 TYR CA . 25950 1 329 . 1 1 64 64 TYR CB C 13 36.846465 0.4 . . . . . . 64 TYR CB . 25950 1 330 . 1 1 64 64 TYR N N 15 125.40504 0.2 . . . . . . 64 TYR N . 25950 1 331 . 1 1 65 65 ALA H H 1 9.28586 0.04 . . . . . . 65 ALA H . 25950 1 332 . 1 1 65 65 ALA C C 13 172.53152 0.4 . . . . . . 65 ALA C . 25950 1 333 . 1 1 65 65 ALA CA C 13 50.50465 0.4 . . . . . . 65 ALA CA . 25950 1 334 . 1 1 65 65 ALA CB C 13 22.40667 0.4 . . . . . . 65 ALA CB . 25950 1 335 . 1 1 65 65 ALA N N 15 132.15496 0.2 . . . . . . 65 ALA N . 25950 1 336 . 1 1 66 66 SER H H 1 8.90513 0.04 . . . . . . 66 SER H . 25950 1 337 . 1 1 66 66 SER C C 13 173.29414 0.4 . . . . . . 66 SER C . 25950 1 338 . 1 1 66 66 SER CA C 13 58.119975 0.4 . . . . . . 66 SER CA . 25950 1 339 . 1 1 66 66 SER CB C 13 65.199235 0.4 . . . . . . 66 SER CB . 25950 1 340 . 1 1 66 66 SER N N 15 118.68443 0.2 . . . . . . 66 SER N . 25950 1 341 . 1 1 67 67 THR H H 1 8.54262 0.04 . . . . . . 67 THR H . 25950 1 342 . 1 1 67 67 THR C C 13 174.63668 0.4 . . . . . . 67 THR C . 25950 1 343 . 1 1 67 67 THR CA C 13 62.12828 0.4 . . . . . . 67 THR CA . 25950 1 344 . 1 1 67 67 THR CB C 13 71.052435 0.4 . . . . . . 67 THR CB . 25950 1 345 . 1 1 67 67 THR N N 15 121.54971 0.2 . . . . . . 67 THR N . 25950 1 346 . 1 1 68 68 GLY H H 1 9.40147 0.04 . . . . . . 68 GLY H . 25950 1 347 . 1 1 68 68 GLY CA C 13 47.285465 0.4 . . . . . . 68 GLY CA . 25950 1 348 . 1 1 68 68 GLY N N 15 118.23208 0.2 . . . . . . 68 GLY N . 25950 1 349 . 1 1 69 69 THR H H 1 8.57853 0.04 . . . . . . 69 THR H . 25950 1 350 . 1 1 69 69 THR C C 13 174.52655 0.4 . . . . . . 69 THR C . 25950 1 351 . 1 1 69 69 THR CA C 13 61.157335 0.4 . . . . . . 69 THR CA . 25950 1 352 . 1 1 69 69 THR CB C 13 68.51747 0.4 . . . . . . 69 THR CB . 25950 1 353 . 1 1 69 69 THR N N 15 115.66409 0.2 . . . . . . 69 THR N . 25950 1 354 . 1 1 70 70 THR H H 1 8.34935 0.04 . . . . . . 70 THR H . 25950 1 355 . 1 1 70 70 THR C C 13 173.81285 0.4 . . . . . . 70 THR C . 25950 1 356 . 1 1 70 70 THR CA C 13 62.406235 0.4 . . . . . . 70 THR CA . 25950 1 357 . 1 1 70 70 THR CB C 13 70.441275 0.4 . . . . . . 70 THR CB . 25950 1 358 . 1 1 70 70 THR N N 15 119.39102 0.2 . . . . . . 70 THR N . 25950 1 359 . 1 1 71 71 THR H H 1 8.83535 0.04 . . . . . . 71 THR H . 25950 1 360 . 1 1 71 71 THR C C 13 172.78093 0.4 . . . . . . 71 THR C . 25950 1 361 . 1 1 71 71 THR CA C 13 61.684375 0.4 . . . . . . 71 THR CA . 25950 1 362 . 1 1 71 71 THR CB C 13 70.548075 0.4 . . . . . . 71 THR CB . 25950 1 363 . 1 1 71 71 THR N N 15 126.29549 0.2 . . . . . . 71 THR N . 25950 1 364 . 1 1 72 72 THR H H 1 9.44906 0.04 . . . . . . 72 THR H . 25950 1 365 . 1 1 72 72 THR C C 13 171.31903 0.4 . . . . . . 72 THR C . 25950 1 366 . 1 1 72 72 THR CA C 13 62.00958 0.4 . . . . . . 72 THR CA . 25950 1 367 . 1 1 72 72 THR CB C 13 70.95388 0.4 . . . . . . 72 THR CB . 25950 1 368 . 1 1 72 72 THR N N 15 125.17024 0.2 . . . . . . 72 THR N . 25950 1 369 . 1 1 73 73 GLU H H 1 8.59524 0.04 . . . . . . 73 GLU H . 25950 1 370 . 1 1 73 73 GLU C C 13 173.35111 0.4 . . . . . . 73 GLU C . 25950 1 371 . 1 1 73 73 GLU CA C 13 53.818225 0.4 . . . . . . 73 GLU CA . 25950 1 372 . 1 1 73 73 GLU CB C 13 34.853135 0.4 . . . . . . 73 GLU CB . 25950 1 373 . 1 1 73 73 GLU N N 15 128.77799 0.2 . . . . . . 73 GLU N . 25950 1 374 . 1 1 74 74 TRP H H 1 9.54876 0.04 . . . . . . 74 TRP H . 25950 1 375 . 1 1 74 74 TRP HD1 H 1 6.742 0.04 . . . . . . 74 TRP HD1 . 25950 1 376 . 1 1 74 74 TRP HE1 H 1 10.49764 0.04 . . . . . . 74 TRP HE1 . 25950 1 377 . 1 1 74 74 TRP C C 13 176.31367 0.4 . . . . . . 74 TRP C . 25950 1 378 . 1 1 74 74 TRP CA C 13 55.4489 0.4 . . . . . . 74 TRP CA . 25950 1 379 . 1 1 74 74 TRP CB C 13 33.697835 0.4 . . . . . . 74 TRP CB . 25950 1 380 . 1 1 74 74 TRP N N 15 129.32799 0.2 . . . . . . 74 TRP N . 25950 1 381 . 1 1 74 74 TRP NE1 N 15 128.07764 0.2 . . . . . . 74 TRP NE1 . 25950 1 382 . 1 1 75 75 CYS H H 1 10.14431 0.04 . . . . . . 75 CYS H . 25950 1 383 . 1 1 75 75 CYS C C 13 173.44805 0.4 . . . . . . 75 CYS C . 25950 1 384 . 1 1 75 75 CYS CA C 13 57.42972 0.4 . . . . . . 75 CYS CA . 25950 1 385 . 1 1 75 75 CYS CB C 13 29.501935 0.4 . . . . . . 75 CYS CB . 25950 1 386 . 1 1 75 75 CYS N N 15 120.56172 0.2 . . . . . . 75 CYS N . 25950 1 387 . 1 1 76 76 TRP H H 1 8.64457 0.04 . . . . . . 76 TRP H . 25950 1 388 . 1 1 76 76 TRP HD1 H 1 6.3234 0.04 . . . . . . 76 TRP HD1 . 25950 1 389 . 1 1 76 76 TRP HE1 H 1 10.08418 0.04 . . . . . . 76 TRP HE1 . 25950 1 390 . 1 1 76 76 TRP C C 13 175.54976 0.4 . . . . . . 76 TRP C . 25950 1 391 . 1 1 76 76 TRP CA C 13 56.74094 0.4 . . . . . . 76 TRP CA . 25950 1 392 . 1 1 76 76 TRP CB C 13 28.43942 0.4 . . . . . . 76 TRP CB . 25950 1 393 . 1 1 76 76 TRP N N 15 124.742 0.2 . . . . . . 76 TRP N . 25950 1 394 . 1 1 76 76 TRP NE1 N 15 127.90712 0.2 . . . . . . 76 TRP NE1 . 25950 1 395 . 1 1 77 77 ASP H H 1 8.09716 0.04 . . . . . . 77 ASP H . 25950 1 396 . 1 1 77 77 ASP CA C 13 52.29328 0.4 . . . . . . 77 ASP CA . 25950 1 397 . 1 1 77 77 ASP CB C 13 42.76651 0.4 . . . . . . 77 ASP CB . 25950 1 398 . 1 1 77 77 ASP N N 15 126.56255 0.2 . . . . . . 77 ASP N . 25950 1 399 . 1 1 78 78 GLY C C 13 174.107 0.4 . . . . . . 78 GLY C . 25950 1 400 . 1 1 78 78 GLY CA C 13 45.72885 0.4 . . . . . . 78 GLY CA . 25950 1 401 . 1 1 79 79 ASN H H 1 7.88241 0.04 . . . . . . 79 ASN H . 25950 1 402 . 1 1 79 79 ASN HD21 H 1 6.65462 0.04 . . . . . . 79 ASN HD21 . 25950 1 403 . 1 1 79 79 ASN HD22 H 1 7.32294 0.04 . . . . . . 79 ASN HD22 . 25950 1 404 . 1 1 79 79 ASN CA C 13 52.52844 0.4 . . . . . . 79 ASN CA . 25950 1 405 . 1 1 79 79 ASN CB C 13 39.3827 0.4 . . . . . . 79 ASN CB . 25950 1 406 . 1 1 79 79 ASN CG C 13 177.68 0.4 . . . . . . 79 ASN CG . 25950 1 407 . 1 1 79 79 ASN N N 15 118.19476 0.2 . . . . . . 79 ASN N . 25950 1 408 . 1 1 79 79 ASN ND2 N 15 112.176145 0.2 . . . . . . 79 ASN ND2 . 25950 1 409 . 1 1 80 80 GLY C C 13 172.83512 0.4 . . . . . . 80 GLY C . 25950 1 410 . 1 1 80 80 GLY CA C 13 44.19188 0.4 . . . . . . 80 GLY CA . 25950 1 411 . 1 1 81 81 TRP H H 1 8.68998 0.04 . . . . . . 81 TRP H . 25950 1 412 . 1 1 81 81 TRP HD1 H 1 7.4015 0.04 . . . . . . 81 TRP HD1 . 25950 1 413 . 1 1 81 81 TRP HE1 H 1 11.28515 0.04 . . . . . . 81 TRP HE1 . 25950 1 414 . 1 1 81 81 TRP C C 13 178.15023 0.4 . . . . . . 81 TRP C . 25950 1 415 . 1 1 81 81 TRP CA C 13 57.40688 0.4 . . . . . . 81 TRP CA . 25950 1 416 . 1 1 81 81 TRP CB C 13 30.19702 0.4 . . . . . . 81 TRP CB . 25950 1 417 . 1 1 81 81 TRP N N 15 121.68885 0.2 . . . . . . 81 TRP N . 25950 1 418 . 1 1 81 81 TRP NE1 N 15 132.02791 0.2 . . . . . . 81 TRP NE1 . 25950 1 419 . 1 1 82 82 THR H H 1 9.64006 0.04 . . . . . . 82 THR H . 25950 1 420 . 1 1 82 82 THR C C 13 173.48877 0.4 . . . . . . 82 THR C . 25950 1 421 . 1 1 82 82 THR CA C 13 60.11603 0.4 . . . . . . 82 THR CA . 25950 1 422 . 1 1 82 82 THR CB C 13 72.15173 0.4 . . . . . . 82 THR CB . 25950 1 423 . 1 1 82 82 THR N N 15 116.56578 0.2 . . . . . . 82 THR N . 25950 1 424 . 1 1 83 83 LYS H H 1 8.81437 0.04 . . . . . . 83 LYS H . 25950 1 425 . 1 1 83 83 LYS C C 13 178.13944 0.4 . . . . . . 83 LYS C . 25950 1 426 . 1 1 83 83 LYS CA C 13 57.42627 0.4 . . . . . . 83 LYS CA . 25950 1 427 . 1 1 83 83 LYS CB C 13 32.58761 0.4 . . . . . . 83 LYS CB . 25950 1 428 . 1 1 83 83 LYS N N 15 125.57722 0.2 . . . . . . 83 LYS N . 25950 1 429 . 1 1 84 84 GLY H H 1 9.05461 0.04 . . . . . . 84 GLY H . 25950 1 430 . 1 1 84 84 GLY C C 13 174.58081 0.4 . . . . . . 84 GLY C . 25950 1 431 . 1 1 84 84 GLY CA C 13 44.27271 0.4 . . . . . . 84 GLY CA . 25950 1 432 . 1 1 84 84 GLY N N 15 115.28676 0.2 . . . . . . 84 GLY N . 25950 1 433 . 1 1 85 85 ALA H H 1 8.43668 0.04 . . . . . . 85 ALA H . 25950 1 434 . 1 1 85 85 ALA C C 13 176.91597 0.4 . . . . . . 85 ALA C . 25950 1 435 . 1 1 85 85 ALA CA C 13 52.50288 0.4 . . . . . . 85 ALA CA . 25950 1 436 . 1 1 85 85 ALA CB C 13 19.3588 0.4 . . . . . . 85 ALA CB . 25950 1 437 . 1 1 85 85 ALA N N 15 120.4748 0.2 . . . . . . 85 ALA N . 25950 1 438 . 1 1 86 86 TYR H H 1 7.2862 0.04 . . . . . . 86 TYR H . 25950 1 439 . 1 1 86 86 TYR C C 13 175.03759 0.4 . . . . . . 86 TYR C . 25950 1 440 . 1 1 86 86 TYR CA C 13 61.576345 0.4 . . . . . . 86 TYR CA . 25950 1 441 . 1 1 86 86 TYR CB C 13 40.089185 0.4 . . . . . . 86 TYR CB . 25950 1 442 . 1 1 86 86 TYR N N 15 119.19931 0.2 . . . . . . 86 TYR N . 25950 1 443 . 1 1 87 87 THR H H 1 5.33271 0.04 . . . . . . 87 THR H . 25950 1 444 . 1 1 87 87 THR C C 13 172.95262 0.4 . . . . . . 87 THR C . 25950 1 445 . 1 1 87 87 THR CA C 13 58.55586 0.4 . . . . . . 87 THR CA . 25950 1 446 . 1 1 87 87 THR CB C 13 72.49475 0.4 . . . . . . 87 THR CB . 25950 1 447 . 1 1 87 87 THR N N 15 115.28628 0.2 . . . . . . 87 THR N . 25950 1 448 . 1 1 88 88 ALA H H 1 8.35526 0.04 . . . . . . 88 ALA H . 25950 1 449 . 1 1 88 88 ALA C C 13 176.5239 0.4 . . . . . . 88 ALA C . 25950 1 450 . 1 1 88 88 ALA CA C 13 52.870845 0.4 . . . . . . 88 ALA CA . 25950 1 451 . 1 1 88 88 ALA CB C 13 20.643665 0.4 . . . . . . 88 ALA CB . 25950 1 452 . 1 1 88 88 ALA N N 15 123.99041 0.2 . . . . . . 88 ALA N . 25950 1 453 . 1 1 89 89 THR H H 1 7.63625 0.04 . . . . . . 89 THR H . 25950 1 454 . 1 1 89 89 THR C C 13 172.97959 0.4 . . . . . . 89 THR C . 25950 1 455 . 1 1 89 89 THR CA C 13 60.676355 0.4 . . . . . . 89 THR CA . 25950 1 456 . 1 1 89 89 THR CB C 13 70.526005 0.4 . . . . . . 89 THR CB . 25950 1 457 . 1 1 89 89 THR N N 15 109.21159 0.2 . . . . . . 89 THR N . 25950 1 458 . 1 1 90 90 ASN H H 1 8.0904 0.04 . . . . . . 90 ASN H . 25950 1 459 . 1 1 90 90 ASN HD21 H 1 6.88486 0.04 . . . . . . 90 ASN HD21 . 25950 1 460 . 1 1 90 90 ASN HD22 H 1 7.50447 0.04 . . . . . . 90 ASN HD22 . 25950 1 461 . 1 1 90 90 ASN CA C 13 55.25332 0.4 . . . . . . 90 ASN CA . 25950 1 462 . 1 1 90 90 ASN CB C 13 39.93805 0.4 . . . . . . 90 ASN CB . 25950 1 463 . 1 1 90 90 ASN CG C 13 178.42 0.4 . . . . . . 90 ASN CG . 25950 1 464 . 1 1 90 90 ASN N N 15 125.1652 0.2 . . . . . . 90 ASN N . 25950 1 465 . 1 1 90 90 ASN ND2 N 15 112.969495 0.2 . . . . . . 90 ASN ND2 . 25950 1 stop_ save_