data_19307 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19307 _Entry.Title ; Magnesium bound form of UVI31+ from C. reinhardtii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-18 _Entry.Accession_date 2013-06-18 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _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 Himanshu Singh . . . 19307 2 Kandala Chary . 'venkat raman' . 19307 3 Deepshikha Verma . . . 19307 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'tata institute of fundamental research' . 19307 2 . 'tata institute of fundamental research' . 19307 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19307 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 321 19307 '15N chemical shifts' 106 19307 '1H chemical shifts' 106 19307 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-02-13 2013-06-18 original author . 19307 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19308 'Biochemical effect of S-67 phosphorylation on UVI31+ from C. reinhardtii' 19307 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19307 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23979961 _Citation.Full_citation . _Citation.Title '(1)H, (13)C and (15)N NMR assignments of a mutant of UV inducible transcript (S55A-UVI31+) from Chlamydomonas reinhardtii.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 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 Himanshu Singh . . . 19307 1 2 B. Rao . J. . 19307 1 3 Kandala Chary . V.R. . 19307 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19307 _Assembly.ID 1 _Assembly.Name UVI31+Mg _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13360 _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 UVI31+Mg 1 $UVI31+Mg A . yes native no no . . . 19307 1 2 Mg 2 $entity_MG B . no native no no . . . 19307 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Endonuclease and bifunctional nucleases' 19307 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UVI31+Mg _Entity.Sf_category entity _Entity.Sf_framecode UVI31+Mg _Entity.Entry_ID 19307 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UVI31+Mg _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 ; MRGSHHHHHHGSHVISSIAS RGSMAEHQLGPIAGAIKSKV EAALSPTHFKLINDSHKHAG HYARDGSTASDAGETHFRLE VTSDAFKGLTLVKRHQLIYG LLSDEFKAGLHALSMTTKTP AEQ ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16864 . uvi31+ . . . . . 100.00 120 97.56 97.56 2.68e-76 . . . . 19307 1 2 no BMRB 18567 . S114A_mutant_of_UVI31+ . . . . . 100.00 123 99.19 100.00 3.18e-80 . . . . 19307 1 3 no BMRB 18969 . S55A_of_UVI31+ . . . . . 100.00 123 99.19 100.00 3.18e-80 . . . . 19307 1 4 no BMRB 19308 . Phophorylated_UVI31+ . . . . . 100.00 123 100.00 100.00 1.17e-80 . . . . 19307 1 5 no PDB 2MA0 . "Nmr Structural Of Uvi31+" . . . . . 100.00 123 100.00 100.00 1.17e-80 . . . . 19307 1 6 no GB EDO96758 . "predicted protein [Chlamydomonas reinhardtii]" . . . . . 81.30 100 100.00 100.00 3.10e-64 . . . . 19307 1 7 no REF XP_001702905 . "predicted protein [Chlamydomonas reinhardtii]" . . . . . 81.30 100 100.00 100.00 3.10e-64 . . . . 19307 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Endonuclease activity and acting as bifunctional nucleases' 19307 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 19307 1 2 . ARG . 19307 1 3 . GLY . 19307 1 4 . SER . 19307 1 5 . HIS . 19307 1 6 . HIS . 19307 1 7 . HIS . 19307 1 8 . HIS . 19307 1 9 . HIS . 19307 1 10 . HIS . 19307 1 11 . GLY . 19307 1 12 . SER . 19307 1 13 . HIS . 19307 1 14 . VAL . 19307 1 15 . ILE . 19307 1 16 . SER . 19307 1 17 . SER . 19307 1 18 . ILE . 19307 1 19 . ALA . 19307 1 20 . SER . 19307 1 21 . ARG . 19307 1 22 . GLY . 19307 1 23 . SER . 19307 1 24 . MET . 19307 1 25 . ALA . 19307 1 26 . GLU . 19307 1 27 . HIS . 19307 1 28 . GLN . 19307 1 29 . LEU . 19307 1 30 . GLY . 19307 1 31 . PRO . 19307 1 32 . ILE . 19307 1 33 . ALA . 19307 1 34 . GLY . 19307 1 35 . ALA . 19307 1 36 . ILE . 19307 1 37 . LYS . 19307 1 38 . SER . 19307 1 39 . LYS . 19307 1 40 . VAL . 19307 1 41 . GLU . 19307 1 42 . ALA . 19307 1 43 . ALA . 19307 1 44 . LEU . 19307 1 45 . SER . 19307 1 46 . PRO . 19307 1 47 . THR . 19307 1 48 . HIS . 19307 1 49 . PHE . 19307 1 50 . LYS . 19307 1 51 . LEU . 19307 1 52 . ILE . 19307 1 53 . ASN . 19307 1 54 . ASP . 19307 1 55 . SER . 19307 1 56 . HIS . 19307 1 57 . LYS . 19307 1 58 . HIS . 19307 1 59 . ALA . 19307 1 60 . GLY . 19307 1 61 . HIS . 19307 1 62 . TYR . 19307 1 63 . ALA . 19307 1 64 . ARG . 19307 1 65 . ASP . 19307 1 66 . GLY . 19307 1 67 . SER . 19307 1 68 . THR . 19307 1 69 . ALA . 19307 1 70 . SER . 19307 1 71 . ASP . 19307 1 72 . ALA . 19307 1 73 . GLY . 19307 1 74 . GLU . 19307 1 75 . THR . 19307 1 76 . HIS . 19307 1 77 . PHE . 19307 1 78 . ARG . 19307 1 79 . LEU . 19307 1 80 . GLU . 19307 1 81 . VAL . 19307 1 82 . THR . 19307 1 83 . SER . 19307 1 84 . ASP . 19307 1 85 . ALA . 19307 1 86 . PHE . 19307 1 87 . LYS . 19307 1 88 . GLY . 19307 1 89 . LEU . 19307 1 90 . THR . 19307 1 91 . LEU . 19307 1 92 . VAL . 19307 1 93 . LYS . 19307 1 94 . ARG . 19307 1 95 . HIS . 19307 1 96 . GLN . 19307 1 97 . LEU . 19307 1 98 . ILE . 19307 1 99 . TYR . 19307 1 100 . GLY . 19307 1 101 . LEU . 19307 1 102 . LEU . 19307 1 103 . SER . 19307 1 104 . ASP . 19307 1 105 . GLU . 19307 1 106 . PHE . 19307 1 107 . LYS . 19307 1 108 . ALA . 19307 1 109 . GLY . 19307 1 110 . LEU . 19307 1 111 . HIS . 19307 1 112 . ALA . 19307 1 113 . LEU . 19307 1 114 . SER . 19307 1 115 . MET . 19307 1 116 . THR . 19307 1 117 . THR . 19307 1 118 . LYS . 19307 1 119 . THR . 19307 1 120 . PRO . 19307 1 121 . ALA . 19307 1 122 . GLU . 19307 1 123 . GLN . 19307 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19307 1 . ARG 2 2 19307 1 . GLY 3 3 19307 1 . SER 4 4 19307 1 . HIS 5 5 19307 1 . HIS 6 6 19307 1 . HIS 7 7 19307 1 . HIS 8 8 19307 1 . HIS 9 9 19307 1 . HIS 10 10 19307 1 . GLY 11 11 19307 1 . SER 12 12 19307 1 . HIS 13 13 19307 1 . VAL 14 14 19307 1 . ILE 15 15 19307 1 . SER 16 16 19307 1 . SER 17 17 19307 1 . ILE 18 18 19307 1 . ALA 19 19 19307 1 . SER 20 20 19307 1 . ARG 21 21 19307 1 . GLY 22 22 19307 1 . SER 23 23 19307 1 . MET 24 24 19307 1 . ALA 25 25 19307 1 . GLU 26 26 19307 1 . HIS 27 27 19307 1 . GLN 28 28 19307 1 . LEU 29 29 19307 1 . GLY 30 30 19307 1 . PRO 31 31 19307 1 . ILE 32 32 19307 1 . ALA 33 33 19307 1 . GLY 34 34 19307 1 . ALA 35 35 19307 1 . ILE 36 36 19307 1 . LYS 37 37 19307 1 . SER 38 38 19307 1 . LYS 39 39 19307 1 . VAL 40 40 19307 1 . GLU 41 41 19307 1 . ALA 42 42 19307 1 . ALA 43 43 19307 1 . LEU 44 44 19307 1 . SER 45 45 19307 1 . PRO 46 46 19307 1 . THR 47 47 19307 1 . HIS 48 48 19307 1 . PHE 49 49 19307 1 . LYS 50 50 19307 1 . LEU 51 51 19307 1 . ILE 52 52 19307 1 . ASN 53 53 19307 1 . ASP 54 54 19307 1 . SER 55 55 19307 1 . HIS 56 56 19307 1 . LYS 57 57 19307 1 . HIS 58 58 19307 1 . ALA 59 59 19307 1 . GLY 60 60 19307 1 . HIS 61 61 19307 1 . TYR 62 62 19307 1 . ALA 63 63 19307 1 . ARG 64 64 19307 1 . ASP 65 65 19307 1 . GLY 66 66 19307 1 . SER 67 67 19307 1 . THR 68 68 19307 1 . ALA 69 69 19307 1 . SER 70 70 19307 1 . ASP 71 71 19307 1 . ALA 72 72 19307 1 . GLY 73 73 19307 1 . GLU 74 74 19307 1 . THR 75 75 19307 1 . HIS 76 76 19307 1 . PHE 77 77 19307 1 . ARG 78 78 19307 1 . LEU 79 79 19307 1 . GLU 80 80 19307 1 . VAL 81 81 19307 1 . THR 82 82 19307 1 . SER 83 83 19307 1 . ASP 84 84 19307 1 . ALA 85 85 19307 1 . PHE 86 86 19307 1 . LYS 87 87 19307 1 . GLY 88 88 19307 1 . LEU 89 89 19307 1 . THR 90 90 19307 1 . LEU 91 91 19307 1 . VAL 92 92 19307 1 . LYS 93 93 19307 1 . ARG 94 94 19307 1 . HIS 95 95 19307 1 . GLN 96 96 19307 1 . LEU 97 97 19307 1 . ILE 98 98 19307 1 . TYR 99 99 19307 1 . GLY 100 100 19307 1 . LEU 101 101 19307 1 . LEU 102 102 19307 1 . SER 103 103 19307 1 . ASP 104 104 19307 1 . GLU 105 105 19307 1 . PHE 106 106 19307 1 . LYS 107 107 19307 1 . ALA 108 108 19307 1 . GLY 109 109 19307 1 . LEU 110 110 19307 1 . HIS 111 111 19307 1 . ALA 112 112 19307 1 . LEU 113 113 19307 1 . SER 114 114 19307 1 . MET 115 115 19307 1 . THR 116 116 19307 1 . THR 117 117 19307 1 . LYS 118 118 19307 1 . THR 119 119 19307 1 . PRO 120 120 19307 1 . ALA 121 121 19307 1 . GLU 122 122 19307 1 . GLN 123 123 19307 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 19307 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 19307 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 19307 2 MG 'Three letter code' 19307 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 19307 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 MG MG 19307 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19307 _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 $UVI31+Mg . 3055 organism . 'Chlamydomonas reinhardtii' 'Chlamydomonas reinhardtii' . . Eukaryota Viridiplantae Chlamydomonas reinhardtii cc125 . . . . . . . . . . . . . . . . . . . . 19307 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 19307 _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 $UVI31+Mg . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET and pQE-30' . . . . . . 19307 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 19307 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _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 MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 19307 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 19307 MG [Mg++] SMILES CACTVS 3.341 19307 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 19307 MG [Mg+2] SMILES ACDLabs 10.04 19307 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 19307 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19307 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 19307 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19307 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19307 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19307 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90% H2O and 10% 2H2O containing 50 mM sodium phosphate (pH 6.4) and 100 mM NaCl. The protein concentrations were 0.6 mM. NMR experiments were recorded on a Bruker Avance 800 MHz NMR spectrometer equipped with a 5 mm triple-resonance cryogenic probe. Experiments recorded at 298 K with uniformly 15N-labeled-S55A- UVI31+ included sensitivity-enhanced 2D [15N 1H] HSQC using water-flipback for minimizing water saturation.' _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 UVI31+Mg '[U-99% 13C; U-99% 15N]' . . 1 $UVI31+Mg . . 0.6 . . mM . . . . 19307 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19307 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19307 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19307 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19307 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 19307 _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' 100 . mM 19307 1 pH 6.4 . pH 19307 1 pressure 1 . atm 19307 1 temperature 298 . K 19307 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19307 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' germany . 19307 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19307 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19307 _NMR_spectrometer.ID 1 _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 19307 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19307 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 19307 _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 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 2 '3D HNCO' no 1 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 3 '3D CBCA(CO)NH' no 1 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 4 '3D HNCA' no 1 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 5 '3D HNCACB' no 1 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 6 '3D 1H-15N NOESY' no 1 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 7 '3D 1H-13C NOESY' no 1 $Experiments . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19307 1 stop_ save_ save_Experiments _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode Experiments _NMR_spec_expt.Entry_ID 19307 _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 $TOPSPIN _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID CBCACONH 'NMR experiment directory' . . . . . . . . 19307 1 CBCANH 'NMR experiment directory' . . . . . . . . 19307 1 HNCA 'NMR experiment directory' . . . . . . . . 19307 1 HNCO 'NMR experiment directory' . . . . . . . . 19307 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 19307 _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 'insert at center of experimental sample tube' spherical parallel . . .3 . . . 19307 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at center of experimental sample tube' spherical parallel . . .1 . . . 19307 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'insert at center of experimental sample tube' spherical parallel . . .3 . . . 19307 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 19307 _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 .1 _Assigned_chem_shift_list.Chem_shift_13C_err .3 _Assigned_chem_shift_list.Chem_shift_15N_err .3 _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' . . . 19307 1 2 '3D HNCO' . . . 19307 1 3 '3D CBCA(CO)NH' . . . 19307 1 4 '3D HNCA' . . . 19307 1 5 '3D HNCACB' . . . 19307 1 6 '3D 1H-15N NOESY' . . . 19307 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'amide protons' . . . 19307 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 11 11 GLY H H 1 8.368 0.020 . 1 . . . . 11 GLY H . 19307 1 2 . 1 1 11 11 GLY C C 13 172.428 0.3 . 1 . . . . 11 GLY C . 19307 1 3 . 1 1 11 11 GLY CA C 13 42.664 0.3 . 1 . . . . 11 GLY CA . 19307 1 4 . 1 1 11 11 GLY N N 15 109.636 0.3 . 1 . . . . 11 GLY N . 19307 1 5 . 1 1 12 12 SER H H 1 8.235 0.020 . 1 . . . . 12 SER H . 19307 1 6 . 1 1 12 12 SER C C 13 172.364 0.3 . 1 . . . . 12 SER C . 19307 1 7 . 1 1 12 12 SER CA C 13 55.703 0.3 . 1 . . . . 12 SER CA . 19307 1 8 . 1 1 12 12 SER CB C 13 60.937 0.3 . 1 . . . . 12 SER CB . 19307 1 9 . 1 1 12 12 SER N N 15 115.392 0.3 . 1 . . . . 12 SER N . 19307 1 10 . 1 1 13 13 HIS H H 1 8.262 0.020 . 1 . . . . 13 HIS H . 19307 1 11 . 1 1 13 13 HIS C C 13 175.151 0.3 . 1 . . . . 13 HIS C . 19307 1 12 . 1 1 13 13 HIS CA C 13 53.419 0.3 . 1 . . . . 13 HIS CA . 19307 1 13 . 1 1 13 13 HIS CB C 13 28.103 0.3 . 1 . . . . 13 HIS CB . 19307 1 14 . 1 1 13 13 HIS N N 15 122.746 0.3 . 1 . . . . 13 HIS N . 19307 1 15 . 1 1 14 14 VAL H H 1 7.442 0.020 . 1 . . . . 14 VAL H . 19307 1 16 . 1 1 14 14 VAL C C 13 177.861 0.3 . 1 . . . . 14 VAL C . 19307 1 17 . 1 1 14 14 VAL CA C 13 59.985 0.3 . 1 . . . . 14 VAL CA . 19307 1 18 . 1 1 14 14 VAL CB C 13 36.950 0.3 . 1 . . . . 14 VAL CB . 19307 1 19 . 1 1 14 14 VAL N N 15 115.363 0.3 . 1 . . . . 14 VAL N . 19307 1 20 . 1 1 15 15 ILE H H 1 8.036 0.020 . 1 . . . . 15 ILE H . 19307 1 21 . 1 1 15 15 ILE C C 13 174.084 0.3 . 1 . . . . 15 ILE C . 19307 1 22 . 1 1 15 15 ILE CA C 13 58.653 0.3 . 1 . . . . 15 ILE CA . 19307 1 23 . 1 1 15 15 ILE CB C 13 35.812 0.3 . 1 . . . . 15 ILE CB . 19307 1 24 . 1 1 15 15 ILE N N 15 121.638 0.3 . 1 . . . . 15 ILE N . 19307 1 25 . 1 1 16 16 SER H H 1 8.234 0.020 . 1 . . . . 16 SER H . 19307 1 26 . 1 1 16 16 SER C C 13 174.303 0.3 . 1 . . . . 16 SER C . 19307 1 27 . 1 1 16 16 SER CA C 13 58.177 0.3 . 1 . . . . 16 SER CA . 19307 1 28 . 1 1 16 16 SER CB C 13 60.556 0.3 . 1 . . . . 16 SER CB . 19307 1 29 . 1 1 16 16 SER N N 15 125.320 0.3 . 1 . . . . 16 SER N . 19307 1 30 . 1 1 17 17 SER H H 1 8.336 0.020 . 1 . . . . 17 SER H . 19307 1 31 . 1 1 17 17 SER C C 13 172.745 0.3 . 1 . . . . 17 SER C . 19307 1 32 . 1 1 17 17 SER CA C 13 55.322 0.3 . 1 . . . . 17 SER CA . 19307 1 33 . 1 1 17 17 SER CB C 13 61.032 0.3 . 1 . . . . 17 SER CB . 19307 1 34 . 1 1 17 17 SER N N 15 120.055 0.3 . 1 . . . . 17 SER N . 19307 1 35 . 1 1 18 18 ILE H H 1 8.027 0.020 . 1 . . . . 18 ILE H . 19307 1 36 . 1 1 18 18 ILE C C 13 174.446 0.3 . 1 . . . . 18 ILE C . 19307 1 37 . 1 1 18 18 ILE CA C 13 58.653 0.3 . 1 . . . . 18 ILE CA . 19307 1 38 . 1 1 18 18 ILE CB C 13 35.812 0.3 . 1 . . . . 18 ILE CB . 19307 1 39 . 1 1 18 18 ILE N N 15 122.010 0.3 . 1 . . . . 18 ILE N . 19307 1 40 . 1 1 19 19 ALA H H 1 8.203 0.020 . 1 . . . . 19 ALA H . 19307 1 41 . 1 1 19 19 ALA C C 13 176.030 0.3 . 1 . . . . 19 ALA C . 19307 1 42 . 1 1 19 19 ALA CA C 13 49.802 0.3 . 1 . . . . 19 ALA CA . 19307 1 43 . 1 1 19 19 ALA CB C 13 16.397 0.3 . 1 . . . . 19 ALA CB . 19307 1 44 . 1 1 19 19 ALA N N 15 127.095 0.3 . 1 . . . . 19 ALA N . 19307 1 45 . 1 1 20 20 SER H H 1 8.152 0.020 . 1 . . . . 20 SER H . 19307 1 46 . 1 1 20 20 SER C C 13 173.036 0.3 . 1 . . . . 20 SER C . 19307 1 47 . 1 1 20 20 SER CA C 13 55.417 0.3 . 1 . . . . 20 SER CA . 19307 1 48 . 1 1 20 20 SER CB C 13 60.937 0.3 . 1 . . . . 20 SER CB . 19307 1 49 . 1 1 20 20 SER N N 15 114.773 0.3 . 1 . . . . 20 SER N . 19307 1 50 . 1 1 24 24 MET H H 1 8.369 0.020 . 1 . . . . 24 MET H . 19307 1 51 . 1 1 24 24 MET C C 13 174.376 0.3 . 1 . . . . 24 MET C . 19307 1 52 . 1 1 24 24 MET CA C 13 53.609 0.3 . 1 . . . . 24 MET CA . 19307 1 53 . 1 1 24 24 MET CB C 13 28.008 0.3 . 1 . . . . 24 MET CB . 19307 1 54 . 1 1 24 24 MET N N 15 121.974 0.3 . 1 . . . . 24 MET N . 19307 1 55 . 1 1 25 25 ALA H H 1 8.146 0.020 . 1 . . . . 25 ALA H . 19307 1 56 . 1 1 25 25 ALA C C 13 176.031 0.3 . 1 . . . . 25 ALA C . 19307 1 57 . 1 1 25 25 ALA CA C 13 50.088 0.3 . 1 . . . . 25 ALA CA . 19307 1 58 . 1 1 25 25 ALA CB C 13 16.397 0.3 . 1 . . . . 25 ALA CB . 19307 1 59 . 1 1 25 25 ALA N N 15 124.456 0.3 . 1 . . . . 25 ALA N . 19307 1 60 . 1 1 26 26 GLU H H 1 8.250 0.020 . 1 . . . . 26 GLU H . 19307 1 61 . 1 1 26 26 GLU C C 13 174.600 0.3 . 1 . . . . 26 GLU C . 19307 1 62 . 1 1 26 26 GLU CA C 13 54.085 0.3 . 1 . . . . 26 GLU CA . 19307 1 63 . 1 1 26 26 GLU CB C 13 27.246 0.3 . 1 . . . . 26 GLU CB . 19307 1 64 . 1 1 26 26 GLU N N 15 119.227 0.3 . 1 . . . . 26 GLU N . 19307 1 65 . 1 1 27 27 HIS H H 1 8.241 0.020 . 1 . . . . 27 HIS H . 19307 1 66 . 1 1 27 27 HIS C C 13 173.215 0.3 . 1 . . . . 27 HIS C . 19307 1 67 . 1 1 27 27 HIS CA C 13 52.752 0.3 . 1 . . . . 27 HIS CA . 19307 1 68 . 1 1 27 27 HIS CB C 13 27.246 0.3 . 1 . . . . 27 HIS CB . 19307 1 69 . 1 1 27 27 HIS N N 15 118.790 0.3 . 1 . . . . 27 HIS N . 19307 1 70 . 1 1 28 28 GLN H H 1 8.284 0.020 . 1 . . . . 28 GLN H . 19307 1 71 . 1 1 28 28 GLN C C 13 173.695 0.3 . 1 . . . . 28 GLN C . 19307 1 72 . 1 1 28 28 GLN CA C 13 53.133 0.3 . 1 . . . . 28 GLN CA . 19307 1 73 . 1 1 28 28 GLN CB C 13 29.721 0.3 . 1 . . . . 28 GLN CB . 19307 1 74 . 1 1 28 28 GLN N N 15 121.389 0.3 . 1 . . . . 28 GLN N . 19307 1 75 . 1 1 29 29 LEU H H 1 8.331 0.020 . 1 . . . . 29 LEU H . 19307 1 76 . 1 1 29 29 LEU C C 13 175.721 0.3 . 1 . . . . 29 LEU C . 19307 1 77 . 1 1 29 29 LEU CA C 13 52.372 0.3 . 1 . . . . 29 LEU CA . 19307 1 78 . 1 1 29 29 LEU CB C 13 39.904 0.3 . 1 . . . . 29 LEU CB . 19307 1 79 . 1 1 29 29 LEU N N 15 123.841 0.3 . 1 . . . . 29 LEU N . 19307 1 80 . 1 1 30 30 GLY H H 1 8.431 0.020 . 1 . . . . 30 GLY H . 19307 1 81 . 1 1 30 30 GLY C C 13 170.252 0.3 . 1 . . . . 30 GLY C . 19307 1 82 . 1 1 30 30 GLY CA C 13 42.283 0.3 . 1 . . . . 30 GLY CA . 19307 1 83 . 1 1 30 30 GLY N N 15 110.743 0.3 . 1 . . . . 30 GLY N . 19307 1 84 . 1 1 31 31 PRO C C 13 179.073 0.3 . 1 . . . . 31 PRO C . 19307 1 85 . 1 1 31 31 PRO CA C 13 64.154 0.3 . 1 . . . . 31 PRO CA . 19307 1 86 . 1 1 31 31 PRO CB C 13 31.191 0.3 . 1 . . . . 31 PRO CB . 19307 1 87 . 1 1 32 32 ILE H H 1 10.261 0.020 . 1 . . . . 32 ILE H . 19307 1 88 . 1 1 32 32 ILE C C 13 176.719 0.3 . 1 . . . . 32 ILE C . 19307 1 89 . 1 1 32 32 ILE CA C 13 61.603 0.3 . 1 . . . . 32 ILE CA . 19307 1 90 . 1 1 32 32 ILE CB C 13 32.671 0.3 . 1 . . . . 32 ILE CB . 19307 1 91 . 1 1 32 32 ILE N N 15 123.883 0.3 . 1 . . . . 32 ILE N . 19307 1 92 . 1 1 33 33 ALA H H 1 9.263 0.020 . 1 . . . . 33 ALA H . 19307 1 93 . 1 1 33 33 ALA C C 13 178.057 0.3 . 1 . . . . 33 ALA C . 19307 1 94 . 1 1 33 33 ALA CA C 13 52.467 0.3 . 1 . . . . 33 ALA CA . 19307 1 95 . 1 1 33 33 ALA CB C 13 16.777 0.3 . 1 . . . . 33 ALA CB . 19307 1 96 . 1 1 33 33 ALA N N 15 124.399 0.3 . 1 . . . . 33 ALA N . 19307 1 97 . 1 1 34 34 GLY C C 13 174.460 0.3 . 1 . . . . 34 GLY C . 19307 1 98 . 1 1 34 34 GLY CA C 13 45.838 0.3 . 1 . . . . 34 GLY CA . 19307 1 99 . 1 1 35 35 ALA H H 1 7.340 0.020 . 1 . . . . 35 ALA H . 19307 1 100 . 1 1 35 35 ALA C C 13 177.280 0.3 . 1 . . . . 35 ALA C . 19307 1 101 . 1 1 35 35 ALA CA C 13 52.181 0.3 . 1 . . . . 35 ALA CA . 19307 1 102 . 1 1 35 35 ALA CB C 13 16.111 0.3 . 1 . . . . 35 ALA CB . 19307 1 103 . 1 1 35 35 ALA N N 15 126.232 0.3 . 1 . . . . 35 ALA N . 19307 1 104 . 1 1 36 36 ILE H H 1 8.356 0.020 . 1 . . . . 36 ILE H . 19307 1 105 . 1 1 36 36 ILE C C 13 175.551 0.3 . 1 . . . . 36 ILE C . 19307 1 106 . 1 1 36 36 ILE CA C 13 63.126 0.3 . 1 . . . . 36 ILE CA . 19307 1 107 . 1 1 36 36 ILE CB C 13 34.765 0.3 . 1 . . . . 36 ILE CB . 19307 1 108 . 1 1 36 36 ILE N N 15 117.071 0.3 . 1 . . . . 36 ILE N . 19307 1 109 . 1 1 37 37 LYS H H 1 7.872 0.020 . 1 . . . . 37 LYS H . 19307 1 110 . 1 1 37 37 LYS C C 13 175.620 0.3 . 1 . . . . 37 LYS C . 19307 1 111 . 1 1 37 37 LYS CA C 13 57.035 0.3 . 1 . . . . 37 LYS CA . 19307 1 112 . 1 1 37 37 LYS CB C 13 30.197 0.3 . 1 . . . . 37 LYS CB . 19307 1 113 . 1 1 37 37 LYS N N 15 116.531 0.3 . 1 . . . . 37 LYS N . 19307 1 114 . 1 1 38 38 SER H H 1 7.969 0.020 . 1 . . . . 38 SER H . 19307 1 115 . 1 1 38 38 SER C C 13 175.560 0.3 . 1 . . . . 38 SER C . 19307 1 116 . 1 1 38 38 SER CA C 13 58.653 0.3 . 1 . . . . 38 SER CA . 19307 1 117 . 1 1 38 38 SER CB C 13 60.081 0.3 . 1 . . . . 38 SER CB . 19307 1 118 . 1 1 38 38 SER N N 15 111.592 0.3 . 1 . . . . 38 SER N . 19307 1 119 . 1 1 39 39 LYS H H 1 8.522 0.020 . 1 . . . . 39 LYS H . 19307 1 120 . 1 1 39 39 LYS C C 13 178.379 0.3 . 1 . . . . 39 LYS C . 19307 1 121 . 1 1 39 39 LYS CA C 13 57.416 0.3 . 1 . . . . 39 LYS CA . 19307 1 122 . 1 1 39 39 LYS CB C 13 30.197 0.3 . 1 . . . . 39 LYS CB . 19307 1 123 . 1 1 39 39 LYS N N 15 120.628 0.3 . 1 . . . . 39 LYS N . 19307 1 124 . 1 1 40 40 VAL H H 1 8.424 0.020 . 1 . . . . 40 VAL H . 19307 1 125 . 1 1 40 40 VAL C C 13 178.515 0.3 . 1 . . . . 40 VAL C . 19307 1 126 . 1 1 40 40 VAL CA C 13 64.173 0.3 . 1 . . . . 40 VAL CA . 19307 1 127 . 1 1 40 40 VAL CB C 13 28.008 0.3 . 1 . . . . 40 VAL CB . 19307 1 128 . 1 1 40 40 VAL N N 15 118.788 0.3 . 1 . . . . 40 VAL N . 19307 1 129 . 1 1 41 41 GLU H H 1 8.280 0.020 . 1 . . . . 41 GLU H . 19307 1 130 . 1 1 41 41 GLU C C 13 177.456 0.3 . 1 . . . . 41 GLU C . 19307 1 131 . 1 1 41 41 GLU CA C 13 57.321 0.3 . 1 . . . . 41 GLU CA . 19307 1 132 . 1 1 41 41 GLU CB C 13 25.819 0.3 . 1 . . . . 41 GLU CB . 19307 1 133 . 1 1 41 41 GLU N N 15 118.655 0.3 . 1 . . . . 41 GLU N . 19307 1 134 . 1 1 42 42 ALA H H 1 7.565 0.020 . 1 . . . . 42 ALA H . 19307 1 135 . 1 1 42 42 ALA C C 13 177.523 0.3 . 1 . . . . 42 ALA C . 19307 1 136 . 1 1 42 42 ALA CA C 13 51.705 0.3 . 1 . . . . 42 ALA CA . 19307 1 137 . 1 1 42 42 ALA CB C 13 15.826 0.3 . 1 . . . . 42 ALA CB . 19307 1 138 . 1 1 42 42 ALA N N 15 118.738 0.3 . 1 . . . . 42 ALA N . 19307 1 139 . 1 1 43 43 ALA H H 1 7.485 0.020 . 1 . . . . 43 ALA H . 19307 1 140 . 1 1 43 43 ALA C C 13 177.831 0.3 . 1 . . . . 43 ALA C . 19307 1 141 . 1 1 43 43 ALA CA C 13 51.230 0.3 . 1 . . . . 43 ALA CA . 19307 1 142 . 1 1 43 43 ALA CB C 13 17.824 0.3 . 1 . . . . 43 ALA CB . 19307 1 143 . 1 1 43 43 ALA N N 15 115.330 0.3 . 1 . . . . 43 ALA N . 19307 1 144 . 1 1 44 44 LEU H H 1 7.993 0.020 . 1 . . . . 44 LEU H . 19307 1 145 . 1 1 44 44 LEU C C 13 175.011 0.3 . 1 . . . . 44 LEU C . 19307 1 146 . 1 1 44 44 LEU CA C 13 51.134 0.3 . 1 . . . . 44 LEU CA . 19307 1 147 . 1 1 44 44 LEU CB C 13 39.428 0.3 . 1 . . . . 44 LEU CB . 19307 1 148 . 1 1 44 44 LEU N N 15 112.146 0.3 . 1 . . . . 44 LEU N . 19307 1 149 . 1 1 45 45 SER H H 1 7.675 0.020 . 1 . . . . 45 SER H . 19307 1 150 . 1 1 45 45 SER C C 13 174.944 0.3 . 1 . . . . 45 SER C . 19307 1 151 . 1 1 45 45 SER CA C 13 55.227 0.3 . 1 . . . . 45 SER CA . 19307 1 152 . 1 1 45 45 SER CB C 13 59.700 0.3 . 1 . . . . 45 SER CB . 19307 1 153 . 1 1 45 45 SER N N 15 113.501 0.3 . 1 . . . . 45 SER N . 19307 1 154 . 1 1 46 46 PRO C C 13 175.933 0.3 . 1 . . . . 46 PRO C . 19307 1 155 . 1 1 46 46 PRO CA C 13 62.192 0.3 . 1 . . . . 46 PRO CA . 19307 1 156 . 1 1 46 46 PRO CB C 13 32.682 0.3 . 1 . . . . 46 PRO CB . 19307 1 157 . 1 1 47 47 THR H H 1 8.351 0.020 . 1 . . . . 47 THR H . 19307 1 158 . 1 1 47 47 THR C C 13 173.363 0.3 . 1 . . . . 47 THR C . 19307 1 159 . 1 1 47 47 THR CA C 13 59.795 0.3 . 1 . . . . 47 THR CA . 19307 1 160 . 1 1 47 47 THR CB C 13 65.315 0.3 . 1 . . . . 47 THR CB . 19307 1 161 . 1 1 47 47 THR N N 15 111.371 0.3 . 1 . . . . 47 THR N . 19307 1 162 . 1 1 48 48 HIS H H 1 7.297 0.020 . 1 . . . . 48 HIS H . 19307 1 163 . 1 1 48 48 HIS C C 13 170.870 0.3 . 1 . . . . 48 HIS C . 19307 1 164 . 1 1 48 48 HIS CA C 13 53.704 0.3 . 1 . . . . 48 HIS CA . 19307 1 165 . 1 1 48 48 HIS CB C 13 30.197 0.3 . 1 . . . . 48 HIS CB . 19307 1 166 . 1 1 48 48 HIS N N 15 119.741 0.3 . 1 . . . . 48 HIS N . 19307 1 167 . 1 1 49 49 PHE H H 1 8.038 0.020 . 1 . . . . 49 PHE H . 19307 1 168 . 1 1 49 49 PHE C C 13 170.977 0.3 . 1 . . . . 49 PHE C . 19307 1 169 . 1 1 49 49 PHE CA C 13 53.799 0.3 . 1 . . . . 49 PHE CA . 19307 1 170 . 1 1 49 49 PHE CB C 13 39.809 0.3 . 1 . . . . 49 PHE CB . 19307 1 171 . 1 1 49 49 PHE N N 15 127.435 0.3 . 1 . . . . 49 PHE N . 19307 1 172 . 1 1 50 50 LYS H H 1 8.173 0.020 . 1 . . . . 50 LYS H . 19307 1 173 . 1 1 50 50 LYS C C 13 170.398 0.3 . 1 . . . . 50 LYS C . 19307 1 174 . 1 1 50 50 LYS CA C 13 53.038 0.3 . 1 . . . . 50 LYS CA . 19307 1 175 . 1 1 50 50 LYS CB C 13 33.908 0.3 . 1 . . . . 50 LYS CB . 19307 1 176 . 1 1 50 50 LYS N N 15 128.824 0.3 . 1 . . . . 50 LYS N . 19307 1 177 . 1 1 51 51 LEU H H 1 8.507 0.020 . 1 . . . . 51 LEU H . 19307 1 178 . 1 1 51 51 LEU C C 13 173.441 0.3 . 1 . . . . 51 LEU C . 19307 1 179 . 1 1 51 51 LEU CA C 13 50.944 0.3 . 1 . . . . 51 LEU CA . 19307 1 180 . 1 1 51 51 LEU CB C 13 42.854 0.3 . 1 . . . . 51 LEU CB . 19307 1 181 . 1 1 51 51 LEU N N 15 128.190 0.3 . 1 . . . . 51 LEU N . 19307 1 182 . 1 1 52 52 ILE H H 1 9.218 0.020 . 1 . . . . 52 ILE H . 19307 1 183 . 1 1 52 52 ILE C C 13 172.789 0.3 . 1 . . . . 52 ILE C . 19307 1 184 . 1 1 52 52 ILE CA C 13 57.701 0.3 . 1 . . . . 52 ILE CA . 19307 1 185 . 1 1 52 52 ILE CB C 13 39.048 0.3 . 1 . . . . 52 ILE CB . 19307 1 186 . 1 1 52 52 ILE N N 15 126.995 0.3 . 1 . . . . 52 ILE N . 19307 1 187 . 1 1 53 53 ASN H H 1 9.200 0.020 . 1 . . . . 53 ASN H . 19307 1 188 . 1 1 53 53 ASN C C 13 172.917 0.3 . 1 . . . . 53 ASN C . 19307 1 189 . 1 1 53 53 ASN CA C 13 50.278 0.3 . 1 . . . . 53 ASN CA . 19307 1 190 . 1 1 53 53 ASN CB C 13 35.050 0.3 . 1 . . . . 53 ASN CB . 19307 1 191 . 1 1 53 53 ASN N N 15 126.199 0.3 . 1 . . . . 53 ASN N . 19307 1 192 . 1 1 54 54 ASP H H 1 8.569 0.020 . 1 . . . . 54 ASP H . 19307 1 193 . 1 1 54 54 ASP C C 13 176.236 0.3 . 1 . . . . 54 ASP C . 19307 1 194 . 1 1 54 54 ASP CA C 13 50.659 0.3 . 1 . . . . 54 ASP CA . 19307 1 195 . 1 1 54 54 ASP CB C 13 39.714 0.3 . 1 . . . . 54 ASP CB . 19307 1 196 . 1 1 54 54 ASP N N 15 128.882 0.3 . 1 . . . . 54 ASP N . 19307 1 197 . 1 1 55 55 SER H H 1 8.732 0.020 . 1 . . . . 55 SER H . 19307 1 198 . 1 1 55 55 SER C C 13 173.624 0.3 . 1 . . . . 55 SER C . 19307 1 199 . 1 1 55 55 SER CA C 13 60.842 0.3 . 1 . . . . 55 SER CA . 19307 1 200 . 1 1 55 55 SER CB C 13 59.890 0.3 . 1 . . . . 55 SER CB . 19307 1 201 . 1 1 55 55 SER N N 15 118.621 0.3 . 1 . . . . 55 SER N . 19307 1 202 . 1 1 56 56 HIS H H 1 8.318 0.020 . 1 . . . . 56 HIS H . 19307 1 203 . 1 1 56 56 HIS C C 13 174.616 0.3 . 1 . . . . 56 HIS C . 19307 1 204 . 1 1 56 56 HIS CA C 13 55.608 0.3 . 1 . . . . 56 HIS CA . 19307 1 205 . 1 1 56 56 HIS CB C 13 25.819 0.3 . 1 . . . . 56 HIS CB . 19307 1 206 . 1 1 56 56 HIS N N 15 118.201 0.3 . 1 . . . . 56 HIS N . 19307 1 207 . 1 1 57 57 LYS H H 1 7.238 0.020 . 1 . . . . 57 LYS H . 19307 1 208 . 1 1 57 57 LYS C C 13 174.450 0.3 . 1 . . . . 57 LYS C . 19307 1 209 . 1 1 57 57 LYS CA C 13 53.990 0.3 . 1 . . . . 57 LYS CA . 19307 1 210 . 1 1 57 57 LYS CB C 13 28.959 0.3 . 1 . . . . 57 LYS CB . 19307 1 211 . 1 1 57 57 LYS N N 15 118.955 0.3 . 1 . . . . 57 LYS N . 19307 1 212 . 1 1 58 58 HIS H H 1 7.288 0.020 . 1 . . . . 58 HIS H . 19307 1 213 . 1 1 58 58 HIS C C 13 172.596 0.3 . 1 . . . . 58 HIS C . 19307 1 214 . 1 1 58 58 HIS CA C 13 52.372 0.3 . 1 . . . . 58 HIS CA . 19307 1 215 . 1 1 58 58 HIS CB C 13 27.722 0.3 . 1 . . . . 58 HIS CB . 19307 1 216 . 1 1 58 58 HIS N N 15 116.974 0.3 . 1 . . . . 58 HIS N . 19307 1 217 . 1 1 59 59 ALA H H 1 7.632 0.020 . 1 . . . . 59 ALA H . 19307 1 218 . 1 1 59 59 ALA C C 13 176.331 0.3 . 1 . . . . 59 ALA C . 19307 1 219 . 1 1 59 59 ALA CA C 13 50.278 0.3 . 1 . . . . 59 ALA CA . 19307 1 220 . 1 1 59 59 ALA CB C 13 16.397 0.3 . 1 . . . . 59 ALA CB . 19307 1 221 . 1 1 59 59 ALA N N 15 123.793 0.3 . 1 . . . . 59 ALA N . 19307 1 222 . 1 1 60 60 GLY H H 1 8.356 0.020 . 1 . . . . 60 GLY H . 19307 1 223 . 1 1 60 60 GLY C C 13 172.351 0.3 . 1 . . . . 60 GLY C . 19307 1 224 . 1 1 60 60 GLY CA C 13 42.569 0.3 . 1 . . . . 60 GLY CA . 19307 1 225 . 1 1 60 60 GLY N N 15 107.516 0.3 . 1 . . . . 60 GLY N . 19307 1 226 . 1 1 61 61 HIS H H 1 8.052 0.020 . 1 . . . . 61 HIS H . 19307 1 227 . 1 1 61 61 HIS C C 13 172.983 0.3 . 1 . . . . 61 HIS C . 19307 1 228 . 1 1 61 61 HIS CA C 13 53.228 0.3 . 1 . . . . 61 HIS CA . 19307 1 229 . 1 1 61 61 HIS CB C 13 27.151 0.3 . 1 . . . . 61 HIS CB . 19307 1 230 . 1 1 61 61 HIS N N 15 118.065 0.3 . 1 . . . . 61 HIS N . 19307 1 231 . 1 1 62 62 TYR H H 1 7.953 0.020 . 1 . . . . 62 TYR H . 19307 1 232 . 1 1 62 62 TYR C C 13 173.291 0.3 . 1 . . . . 62 TYR C . 19307 1 233 . 1 1 62 62 TYR CA C 13 54.941 0.3 . 1 . . . . 62 TYR CA . 19307 1 234 . 1 1 62 62 TYR CB C 13 36.192 0.3 . 1 . . . . 62 TYR CB . 19307 1 235 . 1 1 62 62 TYR N N 15 120.594 0.3 . 1 . . . . 62 TYR N . 19307 1 236 . 1 1 63 63 ALA H H 1 8.144 0.020 . 1 . . . . 63 ALA H . 19307 1 237 . 1 1 63 63 ALA C C 13 175.714 0.3 . 1 . . . . 63 ALA C . 19307 1 238 . 1 1 63 63 ALA CA C 13 49.517 0.3 . 1 . . . . 63 ALA CA . 19307 1 239 . 1 1 63 63 ALA CB C 13 16.492 0.3 . 1 . . . . 63 ALA CB . 19307 1 240 . 1 1 63 63 ALA N N 15 125.686 0.3 . 1 . . . . 63 ALA N . 19307 1 241 . 1 1 64 64 ARG H H 1 8.241 0.020 . 1 . . . . 64 ARG H . 19307 1 242 . 1 1 64 64 ARG C C 13 174.605 0.3 . 1 . . . . 64 ARG C . 19307 1 243 . 1 1 64 64 ARG CA C 13 53.704 0.3 . 1 . . . . 64 ARG CA . 19307 1 244 . 1 1 64 64 ARG CB C 13 27.627 0.3 . 1 . . . . 64 ARG CB . 19307 1 245 . 1 1 64 64 ARG N N 15 120.592 0.3 . 1 . . . . 64 ARG N . 19307 1 246 . 1 1 65 65 ASP H H 1 8.129 0.020 . 1 . . . . 65 ASP H . 19307 1 247 . 1 1 65 65 ASP C C 13 176.735 0.3 . 1 . . . . 65 ASP C . 19307 1 248 . 1 1 65 65 ASP CA C 13 51.230 0.3 . 1 . . . . 65 ASP CA . 19307 1 249 . 1 1 65 65 ASP CB C 13 38.191 0.3 . 1 . . . . 65 ASP CB . 19307 1 250 . 1 1 65 65 ASP N N 15 120.031 0.3 . 1 . . . . 65 ASP N . 19307 1 251 . 1 1 66 66 GLY H H 1 8.296 0.020 . 1 . . . . 66 GLY H . 19307 1 252 . 1 1 66 66 GLY C C 13 172.591 0.3 . 1 . . . . 66 GLY C . 19307 1 253 . 1 1 66 66 GLY CA C 13 42.759 0.3 . 1 . . . . 66 GLY CA . 19307 1 254 . 1 1 66 66 GLY N N 15 109.200 0.3 . 1 . . . . 66 GLY N . 19307 1 255 . 1 1 67 67 SER H H 1 8.174 0.020 . 1 . . . . 67 SER H . 19307 1 256 . 1 1 67 67 SER C C 13 172.900 0.3 . 1 . . . . 67 SER C . 19307 1 257 . 1 1 67 67 SER CA C 13 55.703 0.3 . 1 . . . . 67 SER CA . 19307 1 258 . 1 1 67 67 SER CB C 13 61.508 0.3 . 1 . . . . 67 SER CB . 19307 1 259 . 1 1 67 67 SER N N 15 115.756 0.3 . 1 . . . . 67 SER N . 19307 1 260 . 1 1 68 68 THR H H 1 8.326 0.020 . 1 . . . . 68 THR H . 19307 1 261 . 1 1 68 68 THR C C 13 173.053 0.3 . 1 . . . . 68 THR C . 19307 1 262 . 1 1 68 68 THR CA C 13 59.605 0.3 . 1 . . . . 68 THR CA . 19307 1 263 . 1 1 68 68 THR CB C 13 67.028 0.3 . 1 . . . . 68 THR CB . 19307 1 264 . 1 1 68 68 THR N N 15 115.671 0.3 . 1 . . . . 68 THR N . 19307 1 265 . 1 1 69 69 ALA H H 1 8.293 0.020 . 1 . . . . 69 ALA H . 19307 1 266 . 1 1 69 69 ALA C C 13 176.339 0.3 . 1 . . . . 69 ALA C . 19307 1 267 . 1 1 69 69 ALA CA C 13 50.468 0.3 . 1 . . . . 69 ALA CA . 19307 1 268 . 1 1 69 69 ALA CB C 13 16.301 0.3 . 1 . . . . 69 ALA CB . 19307 1 269 . 1 1 69 69 ALA N N 15 125.209 0.3 . 1 . . . . 69 ALA N . 19307 1 270 . 1 1 70 70 SER H H 1 8.165 0.020 . 1 . . . . 70 SER H . 19307 1 271 . 1 1 70 70 SER C C 13 173.306 0.3 . 1 . . . . 70 SER C . 19307 1 272 . 1 1 70 70 SER CA C 13 56.464 0.3 . 1 . . . . 70 SER CA . 19307 1 273 . 1 1 70 70 SER CB C 13 60.937 0.3 . 1 . . . . 70 SER CB . 19307 1 274 . 1 1 70 70 SER N N 15 114.421 0.3 . 1 . . . . 70 SER N . 19307 1 275 . 1 1 71 71 ASP H H 1 8.243 0.020 . 1 . . . . 71 ASP H . 19307 1 276 . 1 1 71 71 ASP C C 13 174.375 0.3 . 1 . . . . 71 ASP C . 19307 1 277 . 1 1 71 71 ASP CA C 13 52.086 0.3 . 1 . . . . 71 ASP CA . 19307 1 278 . 1 1 71 71 ASP CB C 13 38.286 0.3 . 1 . . . . 71 ASP CB . 19307 1 279 . 1 1 71 71 ASP N N 15 121.969 0.3 . 1 . . . . 71 ASP N . 19307 1 280 . 1 1 72 72 ALA H H 1 8.053 0.020 . 1 . . . . 72 ALA H . 19307 1 281 . 1 1 72 72 ALA C C 13 175.870 0.3 . 1 . . . . 72 ALA C . 19307 1 282 . 1 1 72 72 ALA CA C 13 49.517 0.3 . 1 . . . . 72 ALA CA . 19307 1 283 . 1 1 72 72 ALA CB C 13 16.397 0.3 . 1 . . . . 72 ALA CB . 19307 1 284 . 1 1 72 72 ALA N N 15 123.035 0.3 . 1 . . . . 72 ALA N . 19307 1 285 . 1 1 73 73 GLY H H 1 8.200 0.020 . 1 . . . . 73 GLY H . 19307 1 286 . 1 1 73 73 GLY C C 13 171.959 0.3 . 1 . . . . 73 GLY C . 19307 1 287 . 1 1 73 73 GLY CA C 13 42.854 0.3 . 1 . . . . 73 GLY CA . 19307 1 288 . 1 1 73 73 GLY N N 15 106.971 0.3 . 1 . . . . 73 GLY N . 19307 1 289 . 1 1 74 74 GLU H H 1 8.431 0.020 . 1 . . . . 74 GLU H . 19307 1 290 . 1 1 74 74 GLU C C 13 171.319 0.3 . 1 . . . . 74 GLU C . 19307 1 291 . 1 1 74 74 GLU CA C 13 52.467 0.3 . 1 . . . . 74 GLU CA . 19307 1 292 . 1 1 74 74 GLU CB C 13 29.340 0.3 . 1 . . . . 74 GLU CB . 19307 1 293 . 1 1 74 74 GLU N N 15 121.953 0.3 . 1 . . . . 74 GLU N . 19307 1 294 . 1 1 75 75 THR H H 1 8.145 0.020 . 1 . . . . 75 THR H . 19307 1 295 . 1 1 75 75 THR C C 13 173.964 0.3 . 1 . . . . 75 THR C . 19307 1 296 . 1 1 75 75 THR CA C 13 60.366 0.3 . 1 . . . . 75 THR CA . 19307 1 297 . 1 1 75 75 THR CB C 13 66.647 0.3 . 1 . . . . 75 THR CB . 19307 1 298 . 1 1 75 75 THR N N 15 107.683 0.3 . 1 . . . . 75 THR N . 19307 1 299 . 1 1 76 76 HIS H H 1 7.802 0.020 . 1 . . . . 76 HIS H . 19307 1 300 . 1 1 76 76 HIS C C 13 171.887 0.3 . 1 . . . . 76 HIS C . 19307 1 301 . 1 1 76 76 HIS CA C 13 53.609 0.3 . 1 . . . . 76 HIS CA . 19307 1 302 . 1 1 76 76 HIS CB C 13 30.672 0.3 . 1 . . . . 76 HIS CB . 19307 1 303 . 1 1 76 76 HIS N N 15 122.434 0.3 . 1 . . . . 76 HIS N . 19307 1 304 . 1 1 77 77 PHE H H 1 7.848 0.020 . 1 . . . . 77 PHE H . 19307 1 305 . 1 1 77 77 PHE C C 13 174.622 0.3 . 1 . . . . 77 PHE C . 19307 1 306 . 1 1 77 77 PHE CA C 13 53.133 0.3 . 1 . . . . 77 PHE CA . 19307 1 307 . 1 1 77 77 PHE CB C 13 41.427 0.3 . 1 . . . . 77 PHE CB . 19307 1 308 . 1 1 77 77 PHE N N 15 116.189 0.3 . 1 . . . . 77 PHE N . 19307 1 309 . 1 1 78 78 ARG H H 1 9.324 0.020 . 1 . . . . 78 ARG H . 19307 1 310 . 1 1 78 78 ARG C C 13 172.654 0.3 . 1 . . . . 78 ARG C . 19307 1 311 . 1 1 78 78 ARG CA C 13 52.657 0.3 . 1 . . . . 78 ARG CA . 19307 1 312 . 1 1 78 78 ARG CB C 13 30.482 0.3 . 1 . . . . 78 ARG CB . 19307 1 313 . 1 1 78 78 ARG N N 15 121.787 0.3 . 1 . . . . 78 ARG N . 19307 1 314 . 1 1 79 79 LEU H H 1 8.578 0.020 . 1 . . . . 79 LEU H . 19307 1 315 . 1 1 79 79 LEU C C 13 172.660 0.3 . 1 . . . . 79 LEU C . 19307 1 316 . 1 1 79 79 LEU CA C 13 50.373 0.3 . 1 . . . . 79 LEU CA . 19307 1 317 . 1 1 79 79 LEU CB C 13 43.901 0.3 . 1 . . . . 79 LEU CB . 19307 1 318 . 1 1 79 79 LEU N N 15 124.264 0.3 . 1 . . . . 79 LEU N . 19307 1 319 . 1 1 80 80 GLU H H 1 9.159 0.020 . 1 . . . . 80 GLU H . 19307 1 320 . 1 1 80 80 GLU C C 13 172.682 0.3 . 1 . . . . 80 GLU C . 19307 1 321 . 1 1 80 80 GLU CA C 13 51.230 0.3 . 1 . . . . 80 GLU CA . 19307 1 322 . 1 1 80 80 GLU CB C 13 28.293 0.3 . 1 . . . . 80 GLU CB . 19307 1 323 . 1 1 80 80 GLU N N 15 126.624 0.3 . 1 . . . . 80 GLU N . 19307 1 324 . 1 1 81 81 VAL H H 1 8.529 0.020 . 1 . . . . 81 VAL H . 19307 1 325 . 1 1 81 81 VAL C C 13 172.198 0.3 . 1 . . . . 81 VAL C . 19307 1 326 . 1 1 81 81 VAL CA C 13 57.701 0.3 . 1 . . . . 81 VAL CA . 19307 1 327 . 1 1 81 81 VAL CB C 13 32.766 0.3 . 1 . . . . 81 VAL CB . 19307 1 328 . 1 1 81 81 VAL N N 15 119.235 0.3 . 1 . . . . 81 VAL N . 19307 1 329 . 1 1 82 82 THR H H 1 8.744 0.020 . 1 . . . . 82 THR H . 19307 1 330 . 1 1 82 82 THR C C 13 172.426 0.3 . 1 . . . . 82 THR C . 19307 1 331 . 1 1 82 82 THR CA C 13 57.416 0.3 . 1 . . . . 82 THR CA . 19307 1 332 . 1 1 82 82 THR CB C 13 66.457 0.3 . 1 . . . . 82 THR CB . 19307 1 333 . 1 1 82 82 THR N N 15 126.891 0.3 . 1 . . . . 82 THR N . 19307 1 334 . 1 1 83 83 SER H H 1 8.888 0.020 . 1 . . . . 83 SER H . 19307 1 335 . 1 1 83 83 SER C C 13 173.220 0.3 . 1 . . . . 83 SER C . 19307 1 336 . 1 1 83 83 SER CA C 13 53.894 0.3 . 1 . . . . 83 SER CA . 19307 1 337 . 1 1 83 83 SER CB C 13 61.127 0.3 . 1 . . . . 83 SER CB . 19307 1 338 . 1 1 83 83 SER N N 15 117.080 0.3 . 1 . . . . 83 SER N . 19307 1 339 . 1 1 84 84 ASP H H 1 9.136 0.020 . 1 . . . . 84 ASP H . 19307 1 340 . 1 1 84 84 ASP C C 13 175.944 0.3 . 1 . . . . 84 ASP C . 19307 1 341 . 1 1 84 84 ASP CA C 13 54.085 0.3 . 1 . . . . 84 ASP CA . 19307 1 342 . 1 1 84 84 ASP CB C 13 38.286 0.3 . 1 . . . . 84 ASP CB . 19307 1 343 . 1 1 84 84 ASP N N 15 130.651 0.3 . 1 . . . . 84 ASP N . 19307 1 344 . 1 1 85 85 ALA H H 1 8.588 0.020 . 1 . . . . 85 ALA H . 19307 1 345 . 1 1 85 85 ALA C C 13 176.256 0.3 . 1 . . . . 85 ALA C . 19307 1 346 . 1 1 85 85 ALA CA C 13 51.039 0.3 . 1 . . . . 85 ALA CA . 19307 1 347 . 1 1 85 85 ALA CB C 13 15.540 0.3 . 1 . . . . 85 ALA CB . 19307 1 348 . 1 1 85 85 ALA N N 15 122.556 0.3 . 1 . . . . 85 ALA N . 19307 1 349 . 1 1 86 86 PHE H H 1 6.656 0.020 . 1 . . . . 86 PHE H . 19307 1 350 . 1 1 86 86 PHE C C 13 173.141 0.3 . 1 . . . . 86 PHE C . 19307 1 351 . 1 1 86 86 PHE CA C 13 52.181 0.3 . 1 . . . . 86 PHE CA . 19307 1 352 . 1 1 86 86 PHE CB C 13 35.050 0.3 . 1 . . . . 86 PHE CB . 19307 1 353 . 1 1 86 86 PHE N N 15 111.205 0.3 . 1 . . . . 86 PHE N . 19307 1 354 . 1 1 87 87 LYS H H 1 7.446 0.020 . 1 . . . . 87 LYS H . 19307 1 355 . 1 1 87 87 LYS C C 13 175.636 0.3 . 1 . . . . 87 LYS C . 19307 1 356 . 1 1 87 87 LYS CA C 13 56.274 0.3 . 1 . . . . 87 LYS CA . 19307 1 357 . 1 1 87 87 LYS CB C 13 29.245 0.3 . 1 . . . . 87 LYS CB . 19307 1 358 . 1 1 87 87 LYS N N 15 120.632 0.3 . 1 . . . . 87 LYS N . 19307 1 359 . 1 1 88 88 GLY H H 1 8.997 0.020 . 1 . . . . 88 GLY H . 19307 1 360 . 1 1 88 88 GLY C C 13 172.110 0.3 . 1 . . . . 88 GLY C . 19307 1 361 . 1 1 88 88 GLY CA C 13 42.379 0.3 . 1 . . . . 88 GLY CA . 19307 1 362 . 1 1 88 88 GLY N N 15 113.324 0.3 . 1 . . . . 88 GLY N . 19307 1 363 . 1 1 89 89 LEU H H 1 7.914 0.020 . 1 . . . . 89 LEU H . 19307 1 364 . 1 1 89 89 LEU C C 13 176.881 0.3 . 1 . . . . 89 LEU C . 19307 1 365 . 1 1 89 89 LEU CA C 13 51.039 0.3 . 1 . . . . 89 LEU CA . 19307 1 366 . 1 1 89 89 LEU CB C 13 40.570 0.3 . 1 . . . . 89 LEU CB . 19307 1 367 . 1 1 89 89 LEU N N 15 120.089 0.3 . 1 . . . . 89 LEU N . 19307 1 368 . 1 1 90 90 THR H H 1 7.788 0.020 . 1 . . . . 90 THR H . 19307 1 369 . 1 1 90 90 THR C C 13 173.061 0.3 . 1 . . . . 90 THR C . 19307 1 370 . 1 1 90 90 THR CA C 13 58.082 0.3 . 1 . . . . 90 THR CA . 19307 1 371 . 1 1 90 90 THR CB C 13 67.409 0.3 . 1 . . . . 90 THR CB . 19307 1 372 . 1 1 90 90 THR N N 15 114.979 0.3 . 1 . . . . 90 THR N . 19307 1 373 . 1 1 91 91 LEU H H 1 8.588 0.020 . 1 . . . . 91 LEU H . 19307 1 374 . 1 1 91 91 LEU C C 13 176.236 0.3 . 1 . . . . 91 LEU C . 19307 1 375 . 1 1 91 91 LEU CA C 13 56.940 0.3 . 1 . . . . 91 LEU CA . 19307 1 376 . 1 1 91 91 LEU CB C 13 38.572 0.3 . 1 . . . . 91 LEU CB . 19307 1 377 . 1 1 91 91 LEU N N 15 122.873 0.3 . 1 . . . . 91 LEU N . 19307 1 378 . 1 1 92 92 VAL H H 1 7.901 0.020 . 1 . . . . 92 VAL H . 19307 1 379 . 1 1 92 92 VAL C C 13 176.536 0.3 . 1 . . . . 92 VAL C . 19307 1 380 . 1 1 92 92 VAL CA C 13 62.936 0.3 . 1 . . . . 92 VAL CA . 19307 1 381 . 1 1 92 92 VAL CB C 13 28.674 0.3 . 1 . . . . 92 VAL CB . 19307 1 382 . 1 1 92 92 VAL N N 15 114.166 0.3 . 1 . . . . 92 VAL N . 19307 1 383 . 1 1 93 93 LYS H H 1 7.077 0.020 . 1 . . . . 93 LYS H . 19307 1 384 . 1 1 93 93 LYS C C 13 178.142 0.3 . 1 . . . . 93 LYS C . 19307 1 385 . 1 1 93 93 LYS CA C 13 56.179 0.3 . 1 . . . . 93 LYS CA . 19307 1 386 . 1 1 93 93 LYS CB C 13 29.721 0.3 . 1 . . . . 93 LYS CB . 19307 1 387 . 1 1 93 93 LYS N N 15 119.723 0.3 . 1 . . . . 93 LYS N . 19307 1 388 . 1 1 94 94 ARG H H 1 8.439 0.020 . 1 . . . . 94 ARG H . 19307 1 389 . 1 1 94 94 ARG C C 13 175.553 0.3 . 1 . . . . 94 ARG C . 19307 1 390 . 1 1 94 94 ARG CA C 13 52.562 0.3 . 1 . . . . 94 ARG CA . 19307 1 391 . 1 1 94 94 ARG CB C 13 29.530 0.3 . 1 . . . . 94 ARG CB . 19307 1 392 . 1 1 94 94 ARG N N 15 121.300 0.3 . 1 . . . . 94 ARG N . 19307 1 393 . 1 1 95 95 HIS H H 1 8.082 0.020 . 1 . . . . 95 HIS H . 19307 1 394 . 1 1 95 95 HIS C C 13 175.873 0.3 . 1 . . . . 95 HIS C . 19307 1 395 . 1 1 95 95 HIS CA C 13 55.322 0.3 . 1 . . . . 95 HIS CA . 19307 1 396 . 1 1 95 95 HIS CB C 13 27.246 0.3 . 1 . . . . 95 HIS CB . 19307 1 397 . 1 1 95 95 HIS N N 15 116.526 0.3 . 1 . . . . 95 HIS N . 19307 1 398 . 1 1 96 96 GLN H H 1 8.367 0.020 . 1 . . . . 96 GLN H . 19307 1 399 . 1 1 96 96 GLN C C 13 176.886 0.3 . 1 . . . . 96 GLN C . 19307 1 400 . 1 1 96 96 GLN CA C 13 56.274 0.3 . 1 . . . . 96 GLN CA . 19307 1 401 . 1 1 96 96 GLN CB C 13 25.438 0.3 . 1 . . . . 96 GLN CB . 19307 1 402 . 1 1 96 96 GLN N N 15 117.686 0.3 . 1 . . . . 96 GLN N . 19307 1 403 . 1 1 97 97 LEU H H 1 7.835 0.020 . 1 . . . . 97 LEU H . 19307 1 404 . 1 1 97 97 LEU C C 13 177.747 0.3 . 1 . . . . 97 LEU C . 19307 1 405 . 1 1 97 97 LEU CA C 13 55.703 0.3 . 1 . . . . 97 LEU CA . 19307 1 406 . 1 1 97 97 LEU CB C 13 39.619 0.3 . 1 . . . . 97 LEU CB . 19307 1 407 . 1 1 97 97 LEU N N 15 121.864 0.3 . 1 . . . . 97 LEU N . 19307 1 408 . 1 1 98 98 ILE H H 1 7.135 0.020 . 1 . . . . 98 ILE H . 19307 1 409 . 1 1 98 98 ILE C C 13 175.942 0.3 . 1 . . . . 98 ILE C . 19307 1 410 . 1 1 98 98 ILE CA C 13 60.937 0.3 . 1 . . . . 98 ILE CA . 19307 1 411 . 1 1 98 98 ILE CB C 13 32.957 0.3 . 1 . . . . 98 ILE CB . 19307 1 412 . 1 1 98 98 ILE N N 15 117.596 0.3 . 1 . . . . 98 ILE N . 19307 1 413 . 1 1 99 99 TYR H H 1 8.618 0.020 . 1 . . . . 99 TYR H . 19307 1 414 . 1 1 99 99 TYR C C 13 177.981 0.3 . 1 . . . . 99 TYR C . 19307 1 415 . 1 1 99 99 TYR CA C 13 59.034 0.3 . 1 . . . . 99 TYR CA . 19307 1 416 . 1 1 99 99 TYR CB C 13 34.289 0.3 . 1 . . . . 99 TYR CB . 19307 1 417 . 1 1 99 99 TYR N N 15 118.323 0.3 . 1 . . . . 99 TYR N . 19307 1 418 . 1 1 100 100 GLY H H 1 8.344 0.020 . 1 . . . . 100 GLY H . 19307 1 419 . 1 1 100 100 GLY C C 13 174.542 0.3 . 1 . . . . 100 GLY C . 19307 1 420 . 1 1 100 100 GLY CA C 13 43.997 0.3 . 1 . . . . 100 GLY CA . 19307 1 421 . 1 1 100 100 GLY N N 15 104.435 0.3 . 1 . . . . 100 GLY N . 19307 1 422 . 1 1 101 101 LEU H H 1 7.716 0.020 . 1 . . . . 101 LEU H . 19307 1 423 . 1 1 101 101 LEU C C 13 177.036 0.3 . 1 . . . . 101 LEU C . 19307 1 424 . 1 1 101 101 LEU CA C 13 53.894 0.3 . 1 . . . . 101 LEU CA . 19307 1 425 . 1 1 101 101 LEU CB C 13 40.380 0.3 . 1 . . . . 101 LEU CB . 19307 1 426 . 1 1 101 101 LEU N N 15 121.207 0.3 . 1 . . . . 101 LEU N . 19307 1 427 . 1 1 102 102 LEU H H 1 7.405 0.020 . 1 . . . . 102 LEU H . 19307 1 428 . 1 1 102 102 LEU C C 13 173.594 0.3 . 1 . . . . 102 LEU C . 19307 1 429 . 1 1 102 102 LEU CA C 13 51.039 0.3 . 1 . . . . 102 LEU CA . 19307 1 430 . 1 1 102 102 LEU CB C 13 38.952 0.3 . 1 . . . . 102 LEU CB . 19307 1 431 . 1 1 102 102 LEU N N 15 115.843 0.3 . 1 . . . . 102 LEU N . 19307 1 432 . 1 1 103 103 SER H H 1 7.888 0.020 . 1 . . . . 103 SER H . 19307 1 433 . 1 1 103 103 SER C C 13 175.995 0.3 . 1 . . . . 103 SER C . 19307 1 434 . 1 1 103 103 SER CA C 13 57.035 0.3 . 1 . . . . 103 SER CA . 19307 1 435 . 1 1 103 103 SER CB C 13 62.079 0.3 . 1 . . . . 103 SER CB . 19307 1 436 . 1 1 103 103 SER N N 15 125.809 0.3 . 1 . . . . 103 SER N . 19307 1 437 . 1 1 104 104 ASP H H 1 8.923 0.020 . 1 . . . . 104 ASP H . 19307 1 438 . 1 1 104 104 ASP C C 13 176.418 0.3 . 1 . . . . 104 ASP C . 19307 1 439 . 1 1 104 104 ASP CA C 13 54.656 0.3 . 1 . . . . 104 ASP CA . 19307 1 440 . 1 1 104 104 ASP CB C 13 36.573 0.3 . 1 . . . . 104 ASP CB . 19307 1 441 . 1 1 104 104 ASP N N 15 119.657 0.3 . 1 . . . . 104 ASP N . 19307 1 442 . 1 1 105 105 GLU H H 1 7.931 0.020 . 1 . . . . 105 GLU H . 19307 1 443 . 1 1 105 105 GLU C C 13 176.987 0.3 . 1 . . . . 105 GLU C . 19307 1 444 . 1 1 105 105 GLU CA C 13 58.748 0.3 . 1 . . . . 105 GLU CA . 19307 1 445 . 1 1 105 105 GLU CB C 13 25.152 0.3 . 1 . . . . 105 GLU CB . 19307 1 446 . 1 1 105 105 GLU N N 15 123.654 0.3 . 1 . . . . 105 GLU N . 19307 1 447 . 1 1 106 106 PHE H H 1 7.851 0.020 . 1 . . . . 106 PHE H . 19307 1 448 . 1 1 106 106 PHE C C 13 177.445 0.3 . 1 . . . . 106 PHE C . 19307 1 449 . 1 1 106 106 PHE CA C 13 59.129 0.3 . 1 . . . . 106 PHE CA . 19307 1 450 . 1 1 106 106 PHE CB C 13 35.717 0.3 . 1 . . . . 106 PHE CB . 19307 1 451 . 1 1 106 106 PHE N N 15 118.417 0.3 . 1 . . . . 106 PHE N . 19307 1 452 . 1 1 107 107 LYS H H 1 7.642 0.020 . 1 . . . . 107 LYS H . 19307 1 453 . 1 1 107 107 LYS C C 13 175.623 0.3 . 1 . . . . 107 LYS C . 19307 1 454 . 1 1 107 107 LYS CA C 13 55.798 0.3 . 1 . . . . 107 LYS CA . 19307 1 455 . 1 1 107 107 LYS CB C 13 29.435 0.3 . 1 . . . . 107 LYS CB . 19307 1 456 . 1 1 107 107 LYS N N 15 119.326 0.3 . 1 . . . . 107 LYS N . 19307 1 457 . 1 1 108 108 ALA H H 1 7.437 0.020 . 1 . . . . 108 ALA H . 19307 1 458 . 1 1 108 108 ALA C C 13 174.928 0.3 . 1 . . . . 108 ALA C . 19307 1 459 . 1 1 108 108 ALA CA C 13 49.612 0.3 . 1 . . . . 108 ALA CA . 19307 1 460 . 1 1 108 108 ALA CB C 13 16.492 0.3 . 1 . . . . 108 ALA CB . 19307 1 461 . 1 1 108 108 ALA N N 15 120.262 0.3 . 1 . . . . 108 ALA N . 19307 1 462 . 1 1 109 109 GLY H H 1 7.433 0.020 . 1 . . . . 109 GLY H . 19307 1 463 . 1 1 109 109 GLY C C 13 172.276 0.3 . 1 . . . . 109 GLY C . 19307 1 464 . 1 1 109 109 GLY CA C 13 42.569 0.3 . 1 . . . . 109 GLY CA . 19307 1 465 . 1 1 109 109 GLY N N 15 104.708 0.3 . 1 . . . . 109 GLY N . 19307 1 466 . 1 1 110 110 LEU H H 1 7.750 0.020 . 1 . . . . 110 LEU H . 19307 1 467 . 1 1 110 110 LEU C C 13 172.972 0.3 . 1 . . . . 110 LEU C . 19307 1 468 . 1 1 110 110 LEU CA C 13 53.704 0.3 . 1 . . . . 110 LEU CA . 19307 1 469 . 1 1 110 110 LEU CB C 13 39.523 0.3 . 1 . . . . 110 LEU CB . 19307 1 470 . 1 1 110 110 LEU N N 15 123.121 0.3 . 1 . . . . 110 LEU N . 19307 1 471 . 1 1 111 111 HIS H H 1 9.357 0.020 . 1 . . . . 111 HIS H . 19307 1 472 . 1 1 111 111 HIS C C 13 173.762 0.3 . 1 . . . . 111 HIS C . 19307 1 473 . 1 1 111 111 HIS CA C 13 53.990 0.3 . 1 . . . . 111 HIS CA . 19307 1 474 . 1 1 111 111 HIS CB C 13 28.484 0.3 . 1 . . . . 111 HIS CB . 19307 1 475 . 1 1 111 111 HIS N N 15 124.059 0.3 . 1 . . . . 111 HIS N . 19307 1 476 . 1 1 112 112 ALA H H 1 7.854 0.020 . 1 . . . . 112 ALA H . 19307 1 477 . 1 1 112 112 ALA C C 13 172.630 0.3 . 1 . . . . 112 ALA C . 19307 1 478 . 1 1 112 112 ALA CA C 13 49.421 0.3 . 1 . . . . 112 ALA CA . 19307 1 479 . 1 1 112 112 ALA CB C 13 20.204 0.3 . 1 . . . . 112 ALA CB . 19307 1 480 . 1 1 112 112 ALA N N 15 119.169 0.3 . 1 . . . . 112 ALA N . 19307 1 481 . 1 1 113 113 LEU H H 1 8.629 0.020 . 1 . . . . 113 LEU H . 19307 1 482 . 1 1 113 113 LEU C C 13 173.386 0.3 . 1 . . . . 113 LEU C . 19307 1 483 . 1 1 113 113 LEU CA C 13 49.802 0.3 . 1 . . . . 113 LEU CA . 19307 1 484 . 1 1 113 113 LEU CB C 13 44.092 0.3 . 1 . . . . 113 LEU CB . 19307 1 485 . 1 1 113 113 LEU N N 15 120.031 0.3 . 1 . . . . 113 LEU N . 19307 1 486 . 1 1 114 114 SER H H 1 8.512 0.020 . 1 . . . . 114 SER H . 19307 1 487 . 1 1 114 114 SER C C 13 173.379 0.3 . 1 . . . . 114 SER C . 19307 1 488 . 1 1 114 114 SER CA C 13 54.180 0.3 . 1 . . . . 114 SER CA . 19307 1 489 . 1 1 114 114 SER CB C 13 60.652 0.3 . 1 . . . . 114 SER CB . 19307 1 490 . 1 1 114 114 SER N N 15 119.633 0.3 . 1 . . . . 114 SER N . 19307 1 491 . 1 1 115 115 MET H H 1 9.050 0.020 . 1 . . . . 115 MET H . 19307 1 492 . 1 1 115 115 MET C C 13 173.368 0.3 . 1 . . . . 115 MET C . 19307 1 493 . 1 1 115 115 MET CA C 13 52.467 0.3 . 1 . . . . 115 MET CA . 19307 1 494 . 1 1 115 115 MET CB C 13 34.955 0.3 . 1 . . . . 115 MET CB . 19307 1 495 . 1 1 115 115 MET N N 15 125.147 0.3 . 1 . . . . 115 MET N . 19307 1 496 . 1 1 116 116 THR H H 1 8.589 0.020 . 1 . . . . 116 THR H . 19307 1 497 . 1 1 116 116 THR C C 13 172.454 0.3 . 1 . . . . 116 THR C . 19307 1 498 . 1 1 116 116 THR CA C 13 59.319 0.3 . 1 . . . . 116 THR CA . 19307 1 499 . 1 1 116 116 THR CB C 13 67.790 0.3 . 1 . . . . 116 THR CB . 19307 1 500 . 1 1 116 116 THR N N 15 119.136 0.3 . 1 . . . . 116 THR N . 19307 1 501 . 1 1 117 117 THR H H 1 8.974 0.020 . 1 . . . . 117 THR H . 19307 1 502 . 1 1 117 117 THR C C 13 173.469 0.3 . 1 . . . . 117 THR C . 19307 1 503 . 1 1 117 117 THR CA C 13 53.799 0.3 . 1 . . . . 117 THR CA . 19307 1 504 . 1 1 117 117 THR CB C 13 67.218 0.3 . 1 . . . . 117 THR CB . 19307 1 505 . 1 1 117 117 THR N N 15 117.183 0.3 . 1 . . . . 117 THR N . 19307 1 506 . 1 1 118 118 LYS H H 1 8.571 0.020 . 1 . . . . 118 LYS H . 19307 1 507 . 1 1 118 118 LYS C C 13 173.836 0.3 . 1 . . . . 118 LYS C . 19307 1 508 . 1 1 118 118 LYS CA C 13 52.276 0.3 . 1 . . . . 118 LYS CA . 19307 1 509 . 1 1 118 118 LYS CB C 13 34.384 0.3 . 1 . . . . 118 LYS CB . 19307 1 510 . 1 1 118 118 LYS N N 15 125.213 0.3 . 1 . . . . 118 LYS N . 19307 1 511 . 1 1 119 119 THR H H 1 8.538 0.020 . 1 . . . . 119 THR H . 19307 1 512 . 1 1 119 119 THR C C 13 173.611 0.3 . 1 . . . . 119 THR C . 19307 1 513 . 1 1 119 119 THR CA C 13 56.654 0.3 . 1 . . . . 119 THR CA . 19307 1 514 . 1 1 119 119 THR CB C 13 65.030 0.3 . 1 . . . . 119 THR CB . 19307 1 515 . 1 1 119 119 THR N N 15 112.004 0.3 . 1 . . . . 119 THR N . 19307 1 516 . 1 1 120 120 PRO C C 13 175.086 0.3 . 1 . . . . 120 PRO C . 19307 1 517 . 1 1 120 120 PRO CA C 13 64.417 0.3 . 1 . . . . 120 PRO CA . 19307 1 518 . 1 1 120 120 PRO CB C 13 30.514 0.3 . 1 . . . . 120 PRO CB . 19307 1 519 . 1 1 121 121 ALA H H 1 7.630 0.020 . 1 . . . . 121 ALA H . 19307 1 520 . 1 1 121 121 ALA C C 13 176.495 0.3 . 1 . . . . 121 ALA C . 19307 1 521 . 1 1 121 121 ALA CA C 13 49.992 0.3 . 1 . . . . 121 ALA CA . 19307 1 522 . 1 1 121 121 ALA CB C 13 16.301 0.3 . 1 . . . . 121 ALA CB . 19307 1 523 . 1 1 121 121 ALA N N 15 116.796 0.3 . 1 . . . . 121 ALA N . 19307 1 524 . 1 1 122 122 GLU H H 1 7.447 0.020 . 1 . . . . 122 GLU H . 19307 1 525 . 1 1 122 122 GLU C C 13 174.064 0.3 . 1 . . . . 122 GLU C . 19307 1 526 . 1 1 122 122 GLU CA C 13 53.419 0.3 . 1 . . . . 122 GLU CA . 19307 1 527 . 1 1 122 122 GLU CB C 13 27.722 0.3 . 1 . . . . 122 GLU CB . 19307 1 528 . 1 1 122 122 GLU N N 15 119.182 0.3 . 1 . . . . 122 GLU N . 19307 1 529 . 1 1 123 123 GLN H H 1 7.760 0.020 . 1 . . . . 123 GLN H . 19307 1 530 . 1 1 123 123 GLN C C 13 179.073 0.3 . 1 . . . . 123 GLN C . 19307 1 531 . 1 1 123 123 GLN CA C 13 55.322 0.3 . 1 . . . . 123 GLN CA . 19307 1 532 . 1 1 123 123 GLN CB C 13 27.246 0.3 . 1 . . . . 123 GLN CB . 19307 1 533 . 1 1 123 123 GLN N N 15 125.390 0.3 . 1 . . . . 123 GLN N . 19307 1 stop_ save_