data_25860 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25860 _Entry.Title ; Backbone resonance assignments for S. aureus DHFR complexed with NADPH and Trimethoprim ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-26 _Entry.Accession_date 2015-10-26 _Entry.Last_release_date 2015-12-01 _Entry.Original_release_date 2015-12-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Parag Sahasrabudhe . V. . 25860 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25860 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 435 25860 '15N chemical shifts' 144 25860 '1H chemical shifts' 144 25860 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 . . 2015-12-01 . original BMRB . 25860 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25861 DHFR-NADPH 25860 BMRB 26693 DHFR-apo 25860 BMRB 26694 S1-DHFR-NADPH-Trimethoprim 25860 BMRB 26695 S1-DHFR-NADPH 25860 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25860 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Parag Sahasrabudhe . V. . 25860 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25860 _Assembly.ID 1 _Assembly.Name DHFR _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 DHFR 1 $DHFR A . yes native no no . . . 25860 1 2 NADPH 2 $entity_NDP A . no native no no . . . 25860 1 3 TRIMETHOPRIM 3 $entity_TOP A . no native no no . . . 25860 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 25860 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _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 ; TLSILVAHDLQRVIGFENQL PWHLPNDLKHVKKLSTGHTL VMGRKTFESIGKPLPNRRNV VLTSDTSFNVEGVDVIHSIE DIYQLPGHVFIFGGQTLFEE MIDKVDDMYITVIEGKFRGD TFFPPYTFEDWEVASSVEGK LDEKNTIPHTFLHLIRKK ; _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 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.5.1.3 _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_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 . yes UNP P0A017 . DYR_STAAU . . . . . . . . . . . . . . 25860 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis. ; 25860 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 . THR . 25860 1 2 . LEU . 25860 1 3 . SER . 25860 1 4 . ILE . 25860 1 5 . LEU . 25860 1 6 . VAL . 25860 1 7 . ALA . 25860 1 8 . HIS . 25860 1 9 . ASP . 25860 1 10 . LEU . 25860 1 11 . GLN . 25860 1 12 . ARG . 25860 1 13 . VAL . 25860 1 14 . ILE . 25860 1 15 . GLY . 25860 1 16 . PHE . 25860 1 17 . GLU . 25860 1 18 . ASN . 25860 1 19 . GLN . 25860 1 20 . LEU . 25860 1 21 . PRO . 25860 1 22 . TRP . 25860 1 23 . HIS . 25860 1 24 . LEU . 25860 1 25 . PRO . 25860 1 26 . ASN . 25860 1 27 . ASP . 25860 1 28 . LEU . 25860 1 29 . LYS . 25860 1 30 . HIS . 25860 1 31 . VAL . 25860 1 32 . LYS . 25860 1 33 . LYS . 25860 1 34 . LEU . 25860 1 35 . SER . 25860 1 36 . THR . 25860 1 37 . GLY . 25860 1 38 . HIS . 25860 1 39 . THR . 25860 1 40 . LEU . 25860 1 41 . VAL . 25860 1 42 . MET . 25860 1 43 . GLY . 25860 1 44 . ARG . 25860 1 45 . LYS . 25860 1 46 . THR . 25860 1 47 . PHE . 25860 1 48 . GLU . 25860 1 49 . SER . 25860 1 50 . ILE . 25860 1 51 . GLY . 25860 1 52 . LYS . 25860 1 53 . PRO . 25860 1 54 . LEU . 25860 1 55 . PRO . 25860 1 56 . ASN . 25860 1 57 . ARG . 25860 1 58 . ARG . 25860 1 59 . ASN . 25860 1 60 . VAL . 25860 1 61 . VAL . 25860 1 62 . LEU . 25860 1 63 . THR . 25860 1 64 . SER . 25860 1 65 . ASP . 25860 1 66 . THR . 25860 1 67 . SER . 25860 1 68 . PHE . 25860 1 69 . ASN . 25860 1 70 . VAL . 25860 1 71 . GLU . 25860 1 72 . GLY . 25860 1 73 . VAL . 25860 1 74 . ASP . 25860 1 75 . VAL . 25860 1 76 . ILE . 25860 1 77 . HIS . 25860 1 78 . SER . 25860 1 79 . ILE . 25860 1 80 . GLU . 25860 1 81 . ASP . 25860 1 82 . ILE . 25860 1 83 . TYR . 25860 1 84 . GLN . 25860 1 85 . LEU . 25860 1 86 . PRO . 25860 1 87 . GLY . 25860 1 88 . HIS . 25860 1 89 . VAL . 25860 1 90 . PHE . 25860 1 91 . ILE . 25860 1 92 . PHE . 25860 1 93 . GLY . 25860 1 94 . GLY . 25860 1 95 . GLN . 25860 1 96 . THR . 25860 1 97 . LEU . 25860 1 98 . PHE . 25860 1 99 . GLU . 25860 1 100 . GLU . 25860 1 101 . MET . 25860 1 102 . ILE . 25860 1 103 . ASP . 25860 1 104 . LYS . 25860 1 105 . VAL . 25860 1 106 . ASP . 25860 1 107 . ASP . 25860 1 108 . MET . 25860 1 109 . TYR . 25860 1 110 . ILE . 25860 1 111 . THR . 25860 1 112 . VAL . 25860 1 113 . ILE . 25860 1 114 . GLU . 25860 1 115 . GLY . 25860 1 116 . LYS . 25860 1 117 . PHE . 25860 1 118 . ARG . 25860 1 119 . GLY . 25860 1 120 . ASP . 25860 1 121 . THR . 25860 1 122 . PHE . 25860 1 123 . PHE . 25860 1 124 . PRO . 25860 1 125 . PRO . 25860 1 126 . TYR . 25860 1 127 . THR . 25860 1 128 . PHE . 25860 1 129 . GLU . 25860 1 130 . ASP . 25860 1 131 . TRP . 25860 1 132 . GLU . 25860 1 133 . VAL . 25860 1 134 . ALA . 25860 1 135 . SER . 25860 1 136 . SER . 25860 1 137 . VAL . 25860 1 138 . GLU . 25860 1 139 . GLY . 25860 1 140 . LYS . 25860 1 141 . LEU . 25860 1 142 . ASP . 25860 1 143 . GLU . 25860 1 144 . LYS . 25860 1 145 . ASN . 25860 1 146 . THR . 25860 1 147 . ILE . 25860 1 148 . PRO . 25860 1 149 . HIS . 25860 1 150 . THR . 25860 1 151 . PHE . 25860 1 152 . LEU . 25860 1 153 . HIS . 25860 1 154 . LEU . 25860 1 155 . ILE . 25860 1 156 . ARG . 25860 1 157 . LYS . 25860 1 158 . LYS . 25860 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 . THR 1 1 25860 1 . LEU 2 2 25860 1 . SER 3 3 25860 1 . ILE 4 4 25860 1 . LEU 5 5 25860 1 . VAL 6 6 25860 1 . ALA 7 7 25860 1 . HIS 8 8 25860 1 . ASP 9 9 25860 1 . LEU 10 10 25860 1 . GLN 11 11 25860 1 . ARG 12 12 25860 1 . VAL 13 13 25860 1 . ILE 14 14 25860 1 . GLY 15 15 25860 1 . PHE 16 16 25860 1 . GLU 17 17 25860 1 . ASN 18 18 25860 1 . GLN 19 19 25860 1 . LEU 20 20 25860 1 . PRO 21 21 25860 1 . TRP 22 22 25860 1 . HIS 23 23 25860 1 . LEU 24 24 25860 1 . PRO 25 25 25860 1 . ASN 26 26 25860 1 . ASP 27 27 25860 1 . LEU 28 28 25860 1 . LYS 29 29 25860 1 . HIS 30 30 25860 1 . VAL 31 31 25860 1 . LYS 32 32 25860 1 . LYS 33 33 25860 1 . LEU 34 34 25860 1 . SER 35 35 25860 1 . THR 36 36 25860 1 . GLY 37 37 25860 1 . HIS 38 38 25860 1 . THR 39 39 25860 1 . LEU 40 40 25860 1 . VAL 41 41 25860 1 . MET 42 42 25860 1 . GLY 43 43 25860 1 . ARG 44 44 25860 1 . LYS 45 45 25860 1 . THR 46 46 25860 1 . PHE 47 47 25860 1 . GLU 48 48 25860 1 . SER 49 49 25860 1 . ILE 50 50 25860 1 . GLY 51 51 25860 1 . LYS 52 52 25860 1 . PRO 53 53 25860 1 . LEU 54 54 25860 1 . PRO 55 55 25860 1 . ASN 56 56 25860 1 . ARG 57 57 25860 1 . ARG 58 58 25860 1 . ASN 59 59 25860 1 . VAL 60 60 25860 1 . VAL 61 61 25860 1 . LEU 62 62 25860 1 . THR 63 63 25860 1 . SER 64 64 25860 1 . ASP 65 65 25860 1 . THR 66 66 25860 1 . SER 67 67 25860 1 . PHE 68 68 25860 1 . ASN 69 69 25860 1 . VAL 70 70 25860 1 . GLU 71 71 25860 1 . GLY 72 72 25860 1 . VAL 73 73 25860 1 . ASP 74 74 25860 1 . VAL 75 75 25860 1 . ILE 76 76 25860 1 . HIS 77 77 25860 1 . SER 78 78 25860 1 . ILE 79 79 25860 1 . GLU 80 80 25860 1 . ASP 81 81 25860 1 . ILE 82 82 25860 1 . TYR 83 83 25860 1 . GLN 84 84 25860 1 . LEU 85 85 25860 1 . PRO 86 86 25860 1 . GLY 87 87 25860 1 . HIS 88 88 25860 1 . VAL 89 89 25860 1 . PHE 90 90 25860 1 . ILE 91 91 25860 1 . PHE 92 92 25860 1 . GLY 93 93 25860 1 . GLY 94 94 25860 1 . GLN 95 95 25860 1 . THR 96 96 25860 1 . LEU 97 97 25860 1 . PHE 98 98 25860 1 . GLU 99 99 25860 1 . GLU 100 100 25860 1 . MET 101 101 25860 1 . ILE 102 102 25860 1 . ASP 103 103 25860 1 . LYS 104 104 25860 1 . VAL 105 105 25860 1 . ASP 106 106 25860 1 . ASP 107 107 25860 1 . MET 108 108 25860 1 . TYR 109 109 25860 1 . ILE 110 110 25860 1 . THR 111 111 25860 1 . VAL 112 112 25860 1 . ILE 113 113 25860 1 . GLU 114 114 25860 1 . GLY 115 115 25860 1 . LYS 116 116 25860 1 . PHE 117 117 25860 1 . ARG 118 118 25860 1 . GLY 119 119 25860 1 . ASP 120 120 25860 1 . THR 121 121 25860 1 . PHE 122 122 25860 1 . PHE 123 123 25860 1 . PRO 124 124 25860 1 . PRO 125 125 25860 1 . TYR 126 126 25860 1 . THR 127 127 25860 1 . PHE 128 128 25860 1 . GLU 129 129 25860 1 . ASP 130 130 25860 1 . TRP 131 131 25860 1 . GLU 132 132 25860 1 . VAL 133 133 25860 1 . ALA 134 134 25860 1 . SER 135 135 25860 1 . SER 136 136 25860 1 . VAL 137 137 25860 1 . GLU 138 138 25860 1 . GLY 139 139 25860 1 . LYS 140 140 25860 1 . LEU 141 141 25860 1 . ASP 142 142 25860 1 . GLU 143 143 25860 1 . LYS 144 144 25860 1 . ASN 145 145 25860 1 . THR 146 146 25860 1 . ILE 147 147 25860 1 . PRO 148 148 25860 1 . HIS 149 149 25860 1 . THR 150 150 25860 1 . PHE 151 151 25860 1 . LEU 152 152 25860 1 . HIS 153 153 25860 1 . LEU 154 154 25860 1 . ILE 155 155 25860 1 . ARG 156 156 25860 1 . LYS 157 157 25860 1 . LYS 158 158 25860 1 stop_ save_ save_entity_NDP _Entity.Sf_category entity _Entity.Sf_framecode entity_NDP _Entity.Entry_ID 25860 _Entity.ID 2 _Entity.BMRB_code NDP _Entity.Name entity_NDP _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 NDP _Entity.Nonpolymer_comp_label $chem_comp_NDP _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 745.421 _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 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 25860 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 25860 2 NDP 'Three letter code' 25860 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 NDP $chem_comp_NDP 25860 2 stop_ save_ save_entity_TOP _Entity.Sf_category entity _Entity.Sf_framecode entity_TOP _Entity.Entry_ID 25860 _Entity.ID 3 _Entity.BMRB_code TOP _Entity.Name entity_TOP _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 TOP _Entity.Nonpolymer_comp_label $chem_comp_TOP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 290.318 _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 TRIMETHOPRIM BMRB 25860 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TRIMETHOPRIM BMRB 25860 3 TOP 'Three letter code' 25860 3 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 TOP $chem_comp_TOP 25860 3 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 25860 _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 $DHFR . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25860 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 25860 _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 $DHFR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . NA . . . 25860 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDP _Chem_comp.Entry_ID 25860 _Chem_comp.ID NDP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NDP _Chem_comp.PDB_code NDP _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 NDP _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/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 yes _Chem_comp.Formula 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.421 _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 1DGF _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 ACFIXJIJDZMPPO-NNYOXOHSSA-N InChIKey InChI 1.03 25860 NDP ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 25860 NDP ; NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O ; SMILES_CANONICAL CACTVS 3.341 25860 NDP NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 25860 NDP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25860 NDP ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25860 NDP 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,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25860 NDP 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 PA PA PA AP . P . . S 0 . . . 1 no no . . . . 14.861 . 11.692 . 80.503 . -1.275 0.043 -0.038 1 . 25860 NDP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 14.841 . 12.028 . 81.946 . -1.710 -1.293 -0.500 2 . 25860 NDP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 15.549 . 10.473 . 80.008 . -2.565 0.915 0.371 3 . 25860 NDP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 15.390 . 12.960 . 79.658 . -0.479 0.787 -1.223 4 . 25860 NDP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 15.048 . 14.291 . 80.053 . -1.385 0.901 -2.322 5 . 25860 NDP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 15.898 . 15.228 . 79.208 . -0.687 1.603 -3.489 6 . 25860 NDP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 15.467 . 16.583 . 79.405 . 0.439 0.824 -3.924 7 . 25860 NDP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 17.372 . 15.169 . 79.595 . -1.654 1.723 -4.682 8 . 25860 NDP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.120 . 14.349 . 78.693 . -1.863 3.094 -5.029 9 . 25860 NDP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 17.842 . 16.619 . 79.536 . -0.927 0.977 -5.832 10 . 25860 NDP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.974 . 16.882 . 78.682 . -1.073 1.680 -7.068 11 . 25860 NDP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 16.607 . 17.414 . 79.124 . 0.546 1.001 -5.353 12 . 25860 NDP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 16.449 . 18.688 . 79.870 . 1.304 -0.099 -5.954 13 . 25860 NDP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 16.645 . 18.917 . 81.183 . 1.388 -1.374 -5.479 14 . 25860 NDP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 16.316 . 20.173 . 81.516 . 2.145 -2.090 -6.259 15 . 25860 NDP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 15.904 . 20.700 . 80.370 . 2.594 -1.322 -7.280 16 . 25860 NDP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 15.427 . 22.002 . 80.198 . 3.422 -1.544 -8.394 17 . 25860 NDP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 15.438 . 22.917 . 81.172 . 3.976 -2.791 -8.627 18 . 25860 NDP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 15.048 . 22.316 . 78.931 . 3.659 -0.530 -9.219 19 . 25860 NDP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 15.134 . 21.440 . 77.919 . 3.134 0.662 -9.005 20 . 25860 NDP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 15.591 . 20.197 . 78.097 . 2.354 0.916 -7.976 21 . 25860 NDP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 15.981 . 19.802 . 79.324 . 2.056 -0.037 -7.100 22 . 25860 NDP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 13.327 . 11.628 . 80.057 . -0.309 -0.118 1.238 23 . 25860 NDP PN PN PN NP . P . . S 0 . . . 1 no no . . . . 12.528 . 11.132 . 78.764 . -1.165 -0.865 2.378 24 . 25860 NDP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.486 . 10.811 . 77.681 . -2.352 -0.049 2.718 25 . 25860 NDP O2N O2N O2N NO2 . O . . N 0 . . . 1 no no . . . . 11.586 . 10.083 . 79.201 . -1.640 -2.304 1.835 26 . 25860 NDP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 11.722 . 12.466 . 78.364 . -0.255 -1.061 3.692 27 . 25860 NDP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 10.803 . 13.113 . 79.263 . -1.066 -1.726 4.661 28 . 25860 NDP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 10.675 . 14.572 . 78.840 . -0.257 -1.944 5.941 29 . 25860 NDP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 11.988 . 15.188 . 78.828 . 0.150 -0.676 6.500 30 . 25860 NDP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 10.133 . 14.710 . 77.427 . -1.136 -2.592 7.033 31 . 25860 NDP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 8.701 . 14.684 . 77.373 . -0.916 -4.003 7.081 32 . 25860 NDP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 10.734 . 16.055 . 77.007 . -0.661 -1.924 8.345 33 . 25860 NDP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 9.893 . 17.147 . 77.361 . -0.136 -2.903 9.244 34 . 25860 NDP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 12.058 . 16.172 . 77.760 . 0.446 -0.949 7.887 35 . 25860 NDP N1N N1N N1N NN1 . N . . N 0 . . . 1 no no . . . . 13.254 . 15.953 . 76.900 . 0.394 0.286 8.672 36 . 25860 NDP C2N C2N C2N NC2 . C . . N 0 . . . 1 no no . . . . 13.460 . 14.684 . 76.332 . 1.485 0.682 9.394 37 . 25860 NDP C3N C3N C3N NC3 . C . . N 0 . . . 1 no no . . . . 14.497 . 14.477 . 75.434 . 1.592 1.952 9.826 38 . 25860 NDP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 14.570 . 13.149 . 74.676 . 2.727 2.334 10.580 39 . 25860 NDP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 15.195 . 13.084 . 73.617 . 3.594 1.517 10.831 40 . 25860 NDP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 13.875 . 12.134 . 75.201 . 2.848 3.602 11.019 41 . 25860 NDP C4N C4N C4N NC4 . C . . N 0 . . . 1 no no . . . . 15.372 . 15.535 . 75.135 . 0.528 2.970 9.530 42 . 25860 NDP C5N C5N C5N NC5 . C . . N 0 . . . 1 no no . . . . 15.197 . 16.797 . 75.724 . -0.737 2.307 9.075 43 . 25860 NDP C6N C6N C6N NC6 . C . . N 0 . . . 1 no no . . . . 14.129 . 17.013 . 76.594 . -0.762 1.053 8.683 44 . 25860 NDP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 20.498 . 16.705 . 79.233 . -1.639 0.622 -8.141 45 . 25860 NDP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 20.729 . 15.259 . 78.980 . -2.944 0.099 -7.677 46 . 25860 NDP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 20.487 . 17.102 . 80.666 . -1.829 1.351 -9.564 47 . 25860 NDP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 21.297 . 17.612 . 78.377 . -0.597 -0.594 -8.296 48 . 25860 NDP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 15.561 . 10.257 . 79.082 . -2.238 1.777 0.665 49 . 25860 NDP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 13.955 . 14.504 . 79.983 . -1.703 -0.093 -2.635 50 . 25860 NDP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 15.155 . 14.466 . 81.148 . -2.256 1.481 -2.017 51 . 25860 NDP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 15.777 . 14.903 . 78.148 . -0.355 2.594 -3.179 52 . 25860 NDP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 17.519 . 14.715 . 80.602 . -2.604 1.239 -4.454 53 . 25860 NDP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 19.038 . 14.312 . 78.934 . -2.317 3.505 -4.281 54 . 25860 NDP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 18.244 . 16.917 . 80.532 . -1.290 -0.046 -5.924 55 . 25860 NDP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 16.706 . 17.682 . 78.046 . 1.011 1.958 -5.588 56 . 25860 NDP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 17.027 . 18.168 . 81.897 . 0.898 -1.737 -4.588 57 . 25860 NDP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 15.089 . 23.867 . 81.046 . 4.545 -2.932 -9.399 58 . 25860 NDP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 16.396 . 22.986 . 81.514 . 3.795 -3.524 -8.018 59 . 25860 NDP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 14.819 . 21.751 . 76.908 . 3.354 1.459 -9.700 60 . 25860 NDP H21N H21N H21N NH21 . H . . N 0 . . . 0 no no . . . . 11.111 . 9.788 . 78.433 . -0.838 -2.803 1.626 61 . 25860 NDP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 9.818 . 12.593 . 79.320 . -1.388 -2.690 4.267 62 . 25860 NDP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 11.094 . 12.998 . 80.333 . -1.941 -1.115 4.884 63 . 25860 NDP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 9.980 . 15.056 . 79.565 . 0.614 -2.566 5.737 64 . 25860 NDP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 10.407 . 13.867 . 76.750 . -2.189 -2.377 6.853 65 . 25860 NDP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 8.362 . 14.770 . 76.489 . -1.489 -4.352 7.777 66 . 25860 NDP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 10.861 . 16.092 . 75.899 . -1.480 -1.377 8.813 67 . 25860 NDP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 10.265 . 17.981 . 77.100 . -0.857 -3.514 9.444 68 . 25860 NDP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 12.186 . 17.209 . 78.147 . 1.426 -1.417 7.981 69 . 25860 NDP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 12.799 . 13.840 . 76.594 . 2.266 -0.028 9.619 70 . 25860 NDP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 13.357 . 12.187 . 76.078 . 3.626 3.864 11.535 71 . 25860 NDP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 13.923 . 11.249 . 74.695 . 2.159 4.254 10.815 72 . 25860 NDP H41N H41N H41N NH41 . H . . N 0 . . . 0 no no . . . . 16.413 . 15.195 . 75.342 . 0.325 3.556 10.426 73 . 25860 NDP H42N H42N H42N NH42 . H . . N 0 . . . 0 no no . . . . 15.393 . 15.667 . 74.028 . 0.888 3.634 8.743 74 . 25860 NDP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 15.898 . 17.618 . 75.503 . -1.656 2.876 9.075 75 . 25860 NDP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 13.977 . 18.012 . 77.035 . -1.695 0.614 8.363 76 . 25860 NDP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 21.375 . 16.998 . 80.987 . -2.169 0.684 -10.176 77 . 25860 NDP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 22.185 . 17.508 . 78.698 . 0.236 -0.211 -8.599 78 . 25860 NDP 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 . DOUB PA O1A no N 1 . 25860 NDP 2 . SING PA O2A no N 2 . 25860 NDP 3 . SING PA O5B no N 3 . 25860 NDP 4 . SING PA O3 no N 4 . 25860 NDP 5 . SING O2A HOA2 no N 5 . 25860 NDP 6 . SING O5B C5B no N 6 . 25860 NDP 7 . SING C5B C4B no N 7 . 25860 NDP 8 . SING C5B H51A no N 8 . 25860 NDP 9 . SING C5B H52A no N 9 . 25860 NDP 10 . SING C4B O4B no N 10 . 25860 NDP 11 . SING C4B C3B no N 11 . 25860 NDP 12 . SING C4B H4B no N 12 . 25860 NDP 13 . SING O4B C1B no N 13 . 25860 NDP 14 . SING C3B O3B no N 14 . 25860 NDP 15 . SING C3B C2B no N 15 . 25860 NDP 16 . SING C3B H3B no N 16 . 25860 NDP 17 . SING O3B HO3A no N 17 . 25860 NDP 18 . SING C2B O2B no N 18 . 25860 NDP 19 . SING C2B C1B no N 19 . 25860 NDP 20 . SING C2B H2B no N 20 . 25860 NDP 21 . SING O2B P2B no N 21 . 25860 NDP 22 . SING C1B N9A no N 22 . 25860 NDP 23 . SING C1B H1B no N 23 . 25860 NDP 24 . SING N9A C8A yes N 24 . 25860 NDP 25 . SING N9A C4A yes N 25 . 25860 NDP 26 . DOUB C8A N7A yes N 26 . 25860 NDP 27 . SING C8A H8A no N 27 . 25860 NDP 28 . SING N7A C5A yes N 28 . 25860 NDP 29 . SING C5A C6A yes N 29 . 25860 NDP 30 . DOUB C5A C4A yes N 30 . 25860 NDP 31 . SING C6A N6A no N 31 . 25860 NDP 32 . DOUB C6A N1A yes N 32 . 25860 NDP 33 . SING N6A H61A no N 33 . 25860 NDP 34 . SING N6A H62A no N 34 . 25860 NDP 35 . SING N1A C2A yes N 35 . 25860 NDP 36 . DOUB C2A N3A yes N 36 . 25860 NDP 37 . SING C2A H2A no N 37 . 25860 NDP 38 . SING N3A C4A yes N 38 . 25860 NDP 39 . SING O3 PN no N 39 . 25860 NDP 40 . DOUB PN O1N no N 40 . 25860 NDP 41 . SING PN O2N no N 41 . 25860 NDP 42 . SING PN O5D no N 42 . 25860 NDP 43 . SING O2N H21N no N 43 . 25860 NDP 44 . SING O5D C5D no N 44 . 25860 NDP 45 . SING C5D C4D no N 45 . 25860 NDP 46 . SING C5D H51N no N 46 . 25860 NDP 47 . SING C5D H52N no N 47 . 25860 NDP 48 . SING C4D O4D no N 48 . 25860 NDP 49 . SING C4D C3D no N 49 . 25860 NDP 50 . SING C4D H4D no N 50 . 25860 NDP 51 . SING O4D C1D no N 51 . 25860 NDP 52 . SING C3D O3D no N 52 . 25860 NDP 53 . SING C3D C2D no N 53 . 25860 NDP 54 . SING C3D H3D no N 54 . 25860 NDP 55 . SING O3D HO3N no N 55 . 25860 NDP 56 . SING C2D O2D no N 56 . 25860 NDP 57 . SING C2D C1D no N 57 . 25860 NDP 58 . SING C2D H2D no N 58 . 25860 NDP 59 . SING O2D HO2N no N 59 . 25860 NDP 60 . SING C1D N1N no N 60 . 25860 NDP 61 . SING C1D H1D no N 61 . 25860 NDP 62 . SING N1N C2N no N 62 . 25860 NDP 63 . SING N1N C6N no N 63 . 25860 NDP 64 . DOUB C2N C3N no N 64 . 25860 NDP 65 . SING C2N H2N no N 65 . 25860 NDP 66 . SING C3N C7N no N 66 . 25860 NDP 67 . SING C3N C4N no N 67 . 25860 NDP 68 . DOUB C7N O7N no N 68 . 25860 NDP 69 . SING C7N N7N no N 69 . 25860 NDP 70 . SING N7N H71N no N 70 . 25860 NDP 71 . SING N7N H72N no N 71 . 25860 NDP 72 . SING C4N C5N no N 72 . 25860 NDP 73 . SING C4N H41N no N 73 . 25860 NDP 74 . SING C4N H42N no N 74 . 25860 NDP 75 . DOUB C5N C6N no N 75 . 25860 NDP 76 . SING C5N H5N no N 76 . 25860 NDP 77 . SING C6N H6N no N 77 . 25860 NDP 78 . DOUB P2B O1X no N 78 . 25860 NDP 79 . SING P2B O2X no N 79 . 25860 NDP 80 . SING P2B O3X no N 80 . 25860 NDP 81 . SING O2X HOP2 no N 81 . 25860 NDP 82 . SING O3X HOP3 no N 82 . 25860 NDP stop_ save_ save_chem_comp_TOP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TOP _Chem_comp.Entry_ID 25860 _Chem_comp.ID TOP _Chem_comp.Provenance PDB _Chem_comp.Name TRIMETHOPRIM _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TOP _Chem_comp.PDB_code TOP _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 TOP _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) _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 yes _Chem_comp.Formula 'C14 H18 N4 O3' _Chem_comp.Formula_weight 290.318 _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 1DYR _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES CACTVS 3.341 25860 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 25860 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES 'OpenEye OEToolkits' 1.5.0 25860 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25860 TOP IEDVJHCEMCRBQM-UHFFFAOYSA-N InChIKey InChI 1.03 25860 TOP InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) InChI InChI 1.03 25860 TOP n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 SMILES ACDLabs 10.04 25860 TOP 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 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 25860 TOP 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25860 TOP 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 . . N 0 . . . 1 yes no . . . . 16.577 . 4.023 . -5.254 . -1.424 -0.480 2.568 1 . 25860 TOP N2 N2 N2 N2 . N . . N 0 . . . 1 yes no . . . . 15.914 . 2.958 . -4.788 . -1.498 0.402 3.552 2 . 25860 TOP C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 16.103 . 2.647 . -3.538 . -0.401 0.909 4.097 3 . 25860 TOP N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 15.422 . 1.596 . -2.999 . -0.520 1.829 5.123 4 . 25860 TOP N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 16.873 . 3.282 . -2.623 . 0.806 0.557 3.683 5 . 25860 TOP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 17.514 . 4.358 . -3.090 . 0.954 -0.328 2.702 6 . 25860 TOP N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 18.277 . 5.090 . -2.249 . 2.218 -0.694 2.271 7 . 25860 TOP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 17.353 . 4.769 . -4.403 . -0.183 -0.875 2.105 8 . 25860 TOP C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 18.101 . 6.012 . -4.909 . -0.061 -1.877 0.987 9 . 25860 TOP C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 17.980 . 6.391 . -6.387 . -0.038 -1.155 -0.334 10 . 25860 TOP C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 19.128 . 6.284 . -7.163 . 1.166 -0.748 -0.877 11 . 25860 TOP C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 19.110 . 6.637 . -8.517 . 1.192 -0.083 -2.093 12 . 25860 TOP O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 20.213 . 6.499 . -9.320 . 2.377 0.316 -2.626 13 . 25860 TOP C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 21.464 . 6.362 . -8.690 . 3.398 -0.088 -1.711 14 . 25860 TOP C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 17.905 . 7.114 . -9.067 . 0.003 0.179 -2.764 15 . 25860 TOP O16 O16 O16 O16 . O . . N 0 . . . 1 no no . . . . 17.827 . 7.494 . -10.423 . 0.024 0.833 -3.958 16 . 25860 TOP C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 16.651 . 6.953 . -10.933 . -0.085 2.227 -3.667 17 . 25860 TOP C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 16.760 . 7.254 . -8.290 . -1.204 -0.235 -2.218 18 . 25860 TOP O19 O19 O19 O19 . O . . N 0 . . . 1 no no . . . . 15.630 . 7.745 . -8.949 . -2.370 0.014 -2.873 19 . 25860 TOP C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 14.648 . 8.167 . -7.997 . -3.420 -0.521 -2.067 20 . 25860 TOP C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . 16.772 . 6.898 . -6.932 . -1.221 -0.900 -1.001 21 . 25860 TOP H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 16.485 . 4.281 . -6.322 . -2.324 -0.887 2.131 22 . 25860 TOP HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 15.570 . 1.352 . -2.019 . -1.399 2.095 5.436 23 . 25860 TOP HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 15.594 . 0.768 . -3.570 . 0.274 2.208 5.530 24 . 25860 TOP HN71 HN71 HN71 1HN7 . H . . N 0 . . . 0 no no . . . . 18.766 . 5.911 . -2.605 . 3.004 -0.304 2.685 25 . 25860 TOP HN72 HN72 HN72 2HN7 . H . . N 0 . . . 0 no no . . . . 18.956 . 4.473 . -1.803 . 2.318 -1.341 1.554 26 . 25860 TOP H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 17.806 . 6.888 . -4.286 . -0.912 -2.558 1.015 27 . 25860 TOP H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 19.180 . 5.914 . -4.648 . 0.861 -2.445 1.107 28 . 25860 TOP H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 20.059 . 5.916 . -6.701 . 2.089 -0.949 -0.353 29 . 25860 TOP H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 22.360 . 6.249 . -9.342 . 4.372 0.212 -2.098 30 . 25860 TOP H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 21.620 . 7.217 . -7.992 . 3.229 0.386 -0.745 31 . 25860 TOP H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . 21.423 . 5.510 . -7.971 . 3.372 -1.171 -1.594 32 . 25860 TOP H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 16.589 . 7.253 . -12.005 . -0.073 2.795 -4.598 33 . 25860 TOP H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 16.575 . 5.850 . -10.782 . -1.020 2.416 -3.139 34 . 25860 TOP H173 H173 H173 3H17 . H . . N 0 . . . 0 no no . . . . 15.747 . 7.239 . -10.346 . 0.752 2.536 -3.043 35 . 25860 TOP H201 H201 H201 1H20 . H . . N 0 . . . 0 no no . . . . 13.746 . 8.558 . -8.522 . -4.379 -0.343 -2.554 36 . 25860 TOP H202 H202 H202 2H20 . H . . N 0 . . . 0 no no . . . . 14.390 . 7.356 . -7.276 . -3.271 -1.593 -1.940 37 . 25860 TOP H203 H203 H203 3H20 . H . . N 0 . . . 0 no no . . . . 15.061 . 8.906 . -7.271 . -3.413 -0.035 -1.091 38 . 25860 TOP H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 15.864 . 7.012 . -6.315 . -2.161 -1.220 -0.575 39 . 25860 TOP 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 . DOUB C1 N2 yes N 1 . 25860 TOP 2 . SING C1 C8 yes N 2 . 25860 TOP 3 . SING C1 H1 no N 3 . 25860 TOP 4 . SING N2 C3 yes N 4 . 25860 TOP 5 . SING C3 N4 no N 5 . 25860 TOP 6 . DOUB C3 N5 yes N 6 . 25860 TOP 7 . SING N4 HN41 no N 7 . 25860 TOP 8 . SING N4 HN42 no N 8 . 25860 TOP 9 . SING N5 C6 yes N 9 . 25860 TOP 10 . SING C6 N7 no N 10 . 25860 TOP 11 . DOUB C6 C8 yes N 11 . 25860 TOP 12 . SING N7 HN71 no N 12 . 25860 TOP 13 . SING N7 HN72 no N 13 . 25860 TOP 14 . SING C8 C9 no N 14 . 25860 TOP 15 . SING C9 C10 no N 15 . 25860 TOP 16 . SING C9 H91 no N 16 . 25860 TOP 17 . SING C9 H92 no N 17 . 25860 TOP 18 . DOUB C10 C11 yes N 18 . 25860 TOP 19 . SING C10 C21 yes N 19 . 25860 TOP 20 . SING C11 C12 yes N 20 . 25860 TOP 21 . SING C11 H11 no N 21 . 25860 TOP 22 . SING C12 O13 no N 22 . 25860 TOP 23 . DOUB C12 C15 yes N 23 . 25860 TOP 24 . SING O13 C14 no N 24 . 25860 TOP 25 . SING C14 H141 no N 25 . 25860 TOP 26 . SING C14 H142 no N 26 . 25860 TOP 27 . SING C14 H143 no N 27 . 25860 TOP 28 . SING C15 O16 no N 28 . 25860 TOP 29 . SING C15 C18 yes N 29 . 25860 TOP 30 . SING O16 C17 no N 30 . 25860 TOP 31 . SING C17 H171 no N 31 . 25860 TOP 32 . SING C17 H172 no N 32 . 25860 TOP 33 . SING C17 H173 no N 33 . 25860 TOP 34 . SING C18 O19 no N 34 . 25860 TOP 35 . DOUB C18 C21 yes N 35 . 25860 TOP 36 . SING O19 C20 no N 36 . 25860 TOP 37 . SING C20 H201 no N 37 . 25860 TOP 38 . SING C20 H202 no N 38 . 25860 TOP 39 . SING C20 H203 no N 39 . 25860 TOP 40 . SING C21 H21 no N 40 . 25860 TOP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25860 _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 DHFR '[U-99% 13C; U-99% 15N]' . . 1 $DHFR . . 0.250 . . mM . . . . 25860 1 2 NADPH 'natural abundance' . . 2 $entity_NDP . . 1 . . mM . . . . 25860 1 3 Trimethoprim 'natural abundance' . . 3 $entity_TOP . . 0.5 . . mM . . . . 25860 1 4 HEPES [U-2H] . . . . . . 10 . . mM . . . . 25860 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25860 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 25860 _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' 50 . mM 25860 1 pH 8.0 . pH 25860 1 pressure 1 . atm 25860 1 temperature 298 . K 25860 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25860 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25860 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25860 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25860 _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' . . 25860 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25860 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25860 _Software.ID 3 _Software.Name NMRDraw _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' . . 25860 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25860 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25860 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25860 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25860 4 'data analysis' 25860 4 'peak picking' 25860 4 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 25860 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25860 _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 DRX . 600 . . . 25860 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 25860 _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 . . . . . . . . . . . . . . . . 25860 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25860 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25860 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25860 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25860 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25860 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 25860 _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 . . . . . . . . . 25860 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25860 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25860 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 25860 _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' . . . 25860 1 2 '3D HNCO' . . . 25860 1 3 '3D HNCA' . . . 25860 1 4 '3D HN(CO)CA' . . . 25860 1 5 '3D CBCA(CO)NH' . . . 25860 1 6 '3D HNCACB' . . . 25860 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 THR C C 13 171.1 0.1 . 1 . . . . 1 THR C . 25860 1 2 . 1 1 1 1 THR CA C 13 62.97 0.1 . 1 . . . . 1 THR CA . 25860 1 3 . 1 1 1 1 THR CB C 13 70.61 0.1 . 1 . . . . 1 THR CB . 25860 1 4 . 1 1 2 2 LEU H H 1 9.276 0.02 . 1 . . . . 2 LEU H . 25860 1 5 . 1 1 2 2 LEU C C 13 176.2 0.1 . 1 . . . . 2 LEU C . 25860 1 6 . 1 1 2 2 LEU CA C 13 53.79 0.1 . 1 . . . . 2 LEU CA . 25860 1 7 . 1 1 2 2 LEU CB C 13 45.5 0.1 . 1 . . . . 2 LEU CB . 25860 1 8 . 1 1 2 2 LEU N N 15 130.2 0.1 . 1 . . . . 2 LEU N . 25860 1 9 . 1 1 3 3 SER H H 1 9.078 0.02 . 1 . . . . 3 SER H . 25860 1 10 . 1 1 3 3 SER C C 13 176 0.1 . 1 . . . . 3 SER C . 25860 1 11 . 1 1 3 3 SER CA C 13 57.17 0.1 . 1 . . . . 3 SER CA . 25860 1 12 . 1 1 3 3 SER CB C 13 66.7 0.1 . 1 . . . . 3 SER CB . 25860 1 13 . 1 1 3 3 SER N N 15 120.8 0.1 . 1 . . . . 3 SER N . 25860 1 14 . 1 1 4 4 ILE H H 1 8.741 0.02 . 1 . . . . 4 ILE H . 25860 1 15 . 1 1 4 4 ILE C C 13 174.3 0.1 . 1 . . . . 4 ILE C . 25860 1 16 . 1 1 4 4 ILE CA C 13 62.46 0.1 . 1 . . . . 4 ILE CA . 25860 1 17 . 1 1 4 4 ILE CB C 13 42.09 0.1 . 1 . . . . 4 ILE CB . 25860 1 18 . 1 1 4 4 ILE N N 15 125 0.1 . 1 . . . . 4 ILE N . 25860 1 19 . 1 1 5 5 LEU H H 1 8.428 0.02 . 1 . . . . 5 LEU H . 25860 1 20 . 1 1 5 5 LEU C C 13 175.1 0.1 . 1 . . . . 5 LEU C . 25860 1 21 . 1 1 5 5 LEU CA C 13 54.46 0.1 . 1 . . . . 5 LEU CA . 25860 1 22 . 1 1 5 5 LEU CB C 13 45.73 0.1 . 1 . . . . 5 LEU CB . 25860 1 23 . 1 1 5 5 LEU N N 15 130.7 0.1 . 1 . . . . 5 LEU N . 25860 1 24 . 1 1 6 6 VAL H H 1 8.699 0.02 . 1 . . . . 6 VAL H . 25860 1 25 . 1 1 6 6 VAL C C 13 172.1 0.1 . 1 . . . . 6 VAL C . 25860 1 26 . 1 1 6 6 VAL CA C 13 60.8 0.1 . 1 . . . . 6 VAL CA . 25860 1 27 . 1 1 6 6 VAL CB C 13 33.43 0.1 . 1 . . . . 6 VAL CB . 25860 1 28 . 1 1 6 6 VAL N N 15 123.3 0.1 . 1 . . . . 6 VAL N . 25860 1 29 . 1 1 7 7 ALA H H 1 9.911 0.02 . 1 . . . . 7 ALA H . 25860 1 30 . 1 1 7 7 ALA C C 13 176.5 0.1 . 1 . . . . 7 ALA C . 25860 1 31 . 1 1 7 7 ALA CA C 13 50.06 0.1 . 1 . . . . 7 ALA CA . 25860 1 32 . 1 1 7 7 ALA CB C 13 20.36 0.1 . 1 . . . . 7 ALA CB . 25860 1 33 . 1 1 7 7 ALA N N 15 131.1 0.1 . 1 . . . . 7 ALA N . 25860 1 34 . 1 1 8 8 HIS H H 1 8.675 0.02 . 1 . . . . 8 HIS H . 25860 1 35 . 1 1 8 8 HIS C C 13 174.2 0.1 . 1 . . . . 8 HIS C . 25860 1 36 . 1 1 8 8 HIS CA C 13 53.09 0.1 . 1 . . . . 8 HIS CA . 25860 1 37 . 1 1 8 8 HIS CB C 13 33.89 0.1 . 1 . . . . 8 HIS CB . 25860 1 38 . 1 1 8 8 HIS N N 15 115.8 0.1 . 1 . . . . 8 HIS N . 25860 1 39 . 1 1 9 9 ASP H H 1 8.444 0.02 . 1 . . . . 9 ASP H . 25860 1 40 . 1 1 9 9 ASP C C 13 182.2 0.1 . 1 . . . . 9 ASP C . 25860 1 41 . 1 1 9 9 ASP CA C 13 52.98 0.1 . 1 . . . . 9 ASP CA . 25860 1 42 . 1 1 9 9 ASP CB C 13 41.53 0.1 . 1 . . . . 9 ASP CB . 25860 1 43 . 1 1 9 9 ASP N N 15 122.4 0.1 . 1 . . . . 9 ASP N . 25860 1 44 . 1 1 10 10 LEU H H 1 8.145 0.02 . 1 . . . . 10 LEU H . 25860 1 45 . 1 1 10 10 LEU C C 13 179.1 0.1 . 1 . . . . 10 LEU C . 25860 1 46 . 1 1 10 10 LEU CA C 13 57.74 0.1 . 1 . . . . 10 LEU CA . 25860 1 47 . 1 1 10 10 LEU CB C 13 42.07 0.1 . 1 . . . . 10 LEU CB . 25860 1 48 . 1 1 10 10 LEU N N 15 115.3 0.1 . 1 . . . . 10 LEU N . 25860 1 49 . 1 1 11 11 GLN H H 1 9.46 0.02 . 1 . . . . 11 GLN H . 25860 1 50 . 1 1 11 11 GLN C C 13 174.8 0.1 . 1 . . . . 11 GLN C . 25860 1 51 . 1 1 11 11 GLN CA C 13 54.45 0.1 . 1 . . . . 11 GLN CA . 25860 1 52 . 1 1 11 11 GLN CB C 13 30.17 0.1 . 1 . . . . 11 GLN CB . 25860 1 53 . 1 1 11 11 GLN N N 15 118.8 0.1 . 1 . . . . 11 GLN N . 25860 1 54 . 1 1 12 12 ARG H H 1 8.111 0.02 . 1 . . . . 12 ARG H . 25860 1 55 . 1 1 12 12 ARG CA C 13 59.43 0.1 . 1 . . . . 12 ARG CA . 25860 1 56 . 1 1 12 12 ARG CB C 13 26.86 0.1 . 1 . . . . 12 ARG CB . 25860 1 57 . 1 1 12 12 ARG N N 15 108.8 0.1 . 1 . . . . 12 ARG N . 25860 1 58 . 1 1 13 13 VAL H H 1 9.385 0.02 . 1 . . . . 13 VAL H . 25860 1 59 . 1 1 13 13 VAL C C 13 178.3 0.1 . 1 . . . . 13 VAL C . 25860 1 60 . 1 1 13 13 VAL CA C 13 65.62 0.1 . 1 . . . . 13 VAL CA . 25860 1 61 . 1 1 13 13 VAL CB C 13 31.89 0.1 . 1 . . . . 13 VAL CB . 25860 1 62 . 1 1 13 13 VAL N N 15 123.3 0.1 . 1 . . . . 13 VAL N . 25860 1 63 . 1 1 14 14 ILE H H 1 8.426 0.02 . 1 . . . . 14 ILE H . 25860 1 64 . 1 1 14 14 ILE C C 13 175.8 0.1 . 1 . . . . 14 ILE C . 25860 1 65 . 1 1 14 14 ILE CA C 13 60.68 0.1 . 1 . . . . 14 ILE CA . 25860 1 66 . 1 1 14 14 ILE CB C 13 40.33 0.1 . 1 . . . . 14 ILE CB . 25860 1 67 . 1 1 14 14 ILE N N 15 113.7 0.1 . 1 . . . . 14 ILE N . 25860 1 68 . 1 1 15 15 GLY H H 1 7.047 0.02 . 1 . . . . 15 GLY H . 25860 1 69 . 1 1 15 15 GLY C C 13 172.4 0.1 . 1 . . . . 15 GLY C . 25860 1 70 . 1 1 15 15 GLY CA C 13 45.34 0.1 . 1 . . . . 15 GLY CA . 25860 1 71 . 1 1 15 15 GLY N N 15 106.8 0.1 . 1 . . . . 15 GLY N . 25860 1 72 . 1 1 16 16 PHE H H 1 8.649 0.02 . 1 . . . . 16 PHE H . 25860 1 73 . 1 1 16 16 PHE C C 13 174.9 0.1 . 1 . . . . 16 PHE C . 25860 1 74 . 1 1 16 16 PHE CA C 13 58.19 0.1 . 1 . . . . 16 PHE CA . 25860 1 75 . 1 1 16 16 PHE CB C 13 41.87 0.1 . 1 . . . . 16 PHE CB . 25860 1 76 . 1 1 16 16 PHE N N 15 119 0.1 . 1 . . . . 16 PHE N . 25860 1 77 . 1 1 17 17 GLU H H 1 9.927 0.02 . 1 . . . . 17 GLU H . 25860 1 78 . 1 1 17 17 GLU C C 13 176.1 0.1 . 1 . . . . 17 GLU C . 25860 1 79 . 1 1 17 17 GLU CA C 13 57.41 0.1 . 1 . . . . 17 GLU CA . 25860 1 80 . 1 1 17 17 GLU CB C 13 26.54 0.1 . 1 . . . . 17 GLU CB . 25860 1 81 . 1 1 17 17 GLU N N 15 129.8 0.1 . 1 . . . . 17 GLU N . 25860 1 82 . 1 1 18 18 ASN H H 1 9.284 0.02 . 1 . . . . 18 ASN H . 25860 1 83 . 1 1 18 18 ASN C C 13 174.2 0.1 . 1 . . . . 18 ASN C . 25860 1 84 . 1 1 18 18 ASN CA C 13 54.84 0.1 . 1 . . . . 18 ASN CA . 25860 1 85 . 1 1 18 18 ASN CB C 13 39.17 0.1 . 1 . . . . 18 ASN CB . 25860 1 86 . 1 1 18 18 ASN N N 15 112 0.1 . 1 . . . . 18 ASN N . 25860 1 87 . 1 1 19 19 GLN H H 1 7.636 0.02 . 1 . . . . 19 GLN H . 25860 1 88 . 1 1 19 19 GLN C C 13 177.7 0.1 . 1 . . . . 19 GLN C . 25860 1 89 . 1 1 19 19 GLN CA C 13 53.84 0.1 . 1 . . . . 19 GLN CA . 25860 1 90 . 1 1 19 19 GLN CB C 13 33.52 0.1 . 1 . . . . 19 GLN CB . 25860 1 91 . 1 1 19 19 GLN N N 15 115.8 0.1 . 1 . . . . 19 GLN N . 25860 1 92 . 1 1 20 20 LEU H H 1 8.801 0.02 . 1 . . . . 20 LEU H . 25860 1 93 . 1 1 20 20 LEU CA C 13 52.78 0.1 . 1 . . . . 20 LEU CA . 25860 1 94 . 1 1 20 20 LEU CB C 13 40.98 0.1 . 1 . . . . 20 LEU CB . 25860 1 95 . 1 1 20 20 LEU N N 15 120.7 0.1 . 1 . . . . 20 LEU N . 25860 1 96 . 1 1 21 21 PRO C C 13 173.9 0.1 . 1 . . . . 21 PRO C . 25860 1 97 . 1 1 21 21 PRO CA C 13 62.15 0.1 . 1 . . . . 21 PRO CA . 25860 1 98 . 1 1 21 21 PRO CB C 13 30.71 0.1 . 1 . . . . 21 PRO CB . 25860 1 99 . 1 1 22 22 TRP H H 1 5.476 0.02 . 1 . . . . 22 TRP H . 25860 1 100 . 1 1 22 22 TRP CA C 13 54.49 0.1 . 1 . . . . 22 TRP CA . 25860 1 101 . 1 1 22 22 TRP CB C 13 30.36 0.1 . 1 . . . . 22 TRP CB . 25860 1 102 . 1 1 22 22 TRP N N 15 109.6 0.1 . 1 . . . . 22 TRP N . 25860 1 103 . 1 1 25 25 PRO C C 13 179.8 0.1 . 1 . . . . 25 PRO C . 25860 1 104 . 1 1 25 25 PRO CA C 13 66.05 0.1 . 1 . . . . 25 PRO CA . 25860 1 105 . 1 1 25 25 PRO CB C 13 31.89 0.1 . 1 . . . . 25 PRO CB . 25860 1 106 . 1 1 26 26 ASN H H 1 9.932 0.02 . 1 . . . . 26 ASN H . 25860 1 107 . 1 1 26 26 ASN C C 13 180.1 0.1 . 1 . . . . 26 ASN C . 25860 1 108 . 1 1 26 26 ASN CA C 13 55.77 0.1 . 1 . . . . 26 ASN CA . 25860 1 109 . 1 1 26 26 ASN CB C 13 37.63 0.1 . 1 . . . . 26 ASN CB . 25860 1 110 . 1 1 26 26 ASN N N 15 116.3 0.1 . 1 . . . . 26 ASN N . 25860 1 111 . 1 1 27 27 ASP H H 1 7.695 0.02 . 1 . . . . 27 ASP H . 25860 1 112 . 1 1 27 27 ASP C C 13 176.8 0.1 . 1 . . . . 27 ASP C . 25860 1 113 . 1 1 27 27 ASP CA C 13 57.92 0.1 . 1 . . . . 27 ASP CA . 25860 1 114 . 1 1 27 27 ASP CB C 13 43.58 0.1 . 1 . . . . 27 ASP CB . 25860 1 115 . 1 1 27 27 ASP N N 15 119.1 0.1 . 1 . . . . 27 ASP N . 25860 1 116 . 1 1 28 28 LEU H H 1 7.029 0.02 . 1 . . . . 28 LEU H . 25860 1 117 . 1 1 28 28 LEU C C 13 180.2 0.1 . 1 . . . . 28 LEU C . 25860 1 118 . 1 1 28 28 LEU CA C 13 57.68 0.1 . 1 . . . . 28 LEU CA . 25860 1 119 . 1 1 28 28 LEU CB C 13 39.51 0.1 . 1 . . . . 28 LEU CB . 25860 1 120 . 1 1 28 28 LEU N N 15 117.2 0.1 . 1 . . . . 28 LEU N . 25860 1 121 . 1 1 29 29 LYS H H 1 8.324 0.02 . 1 . . . . 29 LYS H . 25860 1 122 . 1 1 29 29 LYS C C 13 179 0.1 . 1 . . . . 29 LYS C . 25860 1 123 . 1 1 29 29 LYS CA C 13 59.87 0.1 . 1 . . . . 29 LYS CA . 25860 1 124 . 1 1 29 29 LYS CB C 13 32.82 0.1 . 1 . . . . 29 LYS CB . 25860 1 125 . 1 1 29 29 LYS N N 15 119.2 0.1 . 1 . . . . 29 LYS N . 25860 1 126 . 1 1 30 30 HIS H H 1 7.55 0.02 . 1 . . . . 30 HIS H . 25860 1 127 . 1 1 30 30 HIS C C 13 177.6 0.1 . 1 . . . . 30 HIS C . 25860 1 128 . 1 1 30 30 HIS CA C 13 59.42 0.1 . 1 . . . . 30 HIS CA . 25860 1 129 . 1 1 30 30 HIS CB C 13 31.56 0.1 . 1 . . . . 30 HIS CB . 25860 1 130 . 1 1 30 30 HIS N N 15 122.1 0.1 . 1 . . . . 30 HIS N . 25860 1 131 . 1 1 31 31 VAL H H 1 8.03 0.02 . 1 . . . . 31 VAL H . 25860 1 132 . 1 1 31 31 VAL C C 13 179.7 0.1 . 1 . . . . 31 VAL C . 25860 1 133 . 1 1 31 31 VAL CA C 13 65.66 0.1 . 1 . . . . 31 VAL CA . 25860 1 134 . 1 1 31 31 VAL CB C 13 31.64 0.1 . 1 . . . . 31 VAL CB . 25860 1 135 . 1 1 31 31 VAL N N 15 113.5 0.1 . 1 . . . . 31 VAL N . 25860 1 136 . 1 1 32 32 LYS H H 1 7.918 0.02 . 1 . . . . 32 LYS H . 25860 1 137 . 1 1 32 32 LYS C C 13 179 0.1 . 1 . . . . 32 LYS C . 25860 1 138 . 1 1 32 32 LYS CA C 13 59.6 0.1 . 1 . . . . 32 LYS CA . 25860 1 139 . 1 1 32 32 LYS CB C 13 31.82 0.1 . 1 . . . . 32 LYS CB . 25860 1 140 . 1 1 32 32 LYS N N 15 122.4 0.1 . 1 . . . . 32 LYS N . 25860 1 141 . 1 1 33 33 LYS H H 1 8.169 0.02 . 1 . . . . 33 LYS H . 25860 1 142 . 1 1 33 33 LYS C C 13 179.9 0.1 . 1 . . . . 33 LYS C . 25860 1 143 . 1 1 33 33 LYS CA C 13 59.66 0.1 . 1 . . . . 33 LYS CA . 25860 1 144 . 1 1 33 33 LYS CB C 13 32.11 0.1 . 1 . . . . 33 LYS CB . 25860 1 145 . 1 1 33 33 LYS N N 15 121.6 0.1 . 1 . . . . 33 LYS N . 25860 1 146 . 1 1 34 34 LEU H H 1 7.839 0.02 . 1 . . . . 34 LEU H . 25860 1 147 . 1 1 34 34 LEU C C 13 177.9 0.1 . 1 . . . . 34 LEU C . 25860 1 148 . 1 1 34 34 LEU CA C 13 57.09 0.1 . 1 . . . . 34 LEU CA . 25860 1 149 . 1 1 34 34 LEU CB C 13 42.91 0.1 . 1 . . . . 34 LEU CB . 25860 1 150 . 1 1 34 34 LEU N N 15 117.2 0.1 . 1 . . . . 34 LEU N . 25860 1 151 . 1 1 35 35 SER H H 1 6.816 0.02 . 1 . . . . 35 SER H . 25860 1 152 . 1 1 35 35 SER C C 13 174.7 0.1 . 1 . . . . 35 SER C . 25860 1 153 . 1 1 35 35 SER CA C 13 58.32 0.1 . 1 . . . . 35 SER CA . 25860 1 154 . 1 1 35 35 SER CB C 13 65.48 0.1 . 1 . . . . 35 SER CB . 25860 1 155 . 1 1 35 35 SER N N 15 102.7 0.1 . 1 . . . . 35 SER N . 25860 1 156 . 1 1 36 36 THR H H 1 7.14 0.02 . 1 . . . . 36 THR H . 25860 1 157 . 1 1 36 36 THR C C 13 174.6 0.1 . 1 . . . . 36 THR C . 25860 1 158 . 1 1 36 36 THR CA C 13 66.7 0.1 . 1 . . . . 36 THR CA . 25860 1 159 . 1 1 36 36 THR CB C 13 68.95 0.1 . 1 . . . . 36 THR CB . 25860 1 160 . 1 1 36 36 THR N N 15 121.1 0.1 . 1 . . . . 36 THR N . 25860 1 161 . 1 1 37 37 GLY H H 1 8.731 0.02 . 1 . . . . 37 GLY H . 25860 1 162 . 1 1 37 37 GLY C C 13 173.6 0.1 . 1 . . . . 37 GLY C . 25860 1 163 . 1 1 37 37 GLY CA C 13 45.33 0.1 . 1 . . . . 37 GLY CA . 25860 1 164 . 1 1 37 37 GLY N N 15 113.8 0.1 . 1 . . . . 37 GLY N . 25860 1 165 . 1 1 38 38 HIS H H 1 7.603 0.02 . 1 . . . . 38 HIS H . 25860 1 166 . 1 1 38 38 HIS C C 13 174.8 0.1 . 1 . . . . 38 HIS C . 25860 1 167 . 1 1 38 38 HIS CA C 13 54.79 0.1 . 1 . . . . 38 HIS CA . 25860 1 168 . 1 1 38 38 HIS CB C 13 31.45 0.1 . 1 . . . . 38 HIS CB . 25860 1 169 . 1 1 38 38 HIS N N 15 120 0.1 . 1 . . . . 38 HIS N . 25860 1 170 . 1 1 39 39 THR H H 1 8.015 0.02 . 1 . . . . 39 THR H . 25860 1 171 . 1 1 39 39 THR C C 13 173.2 0.1 . 1 . . . . 39 THR C . 25860 1 172 . 1 1 39 39 THR CA C 13 62.56 0.1 . 1 . . . . 39 THR CA . 25860 1 173 . 1 1 39 39 THR CB C 13 71.74 0.1 . 1 . . . . 39 THR CB . 25860 1 174 . 1 1 39 39 THR N N 15 115.9 0.1 . 1 . . . . 39 THR N . 25860 1 175 . 1 1 40 40 LEU H H 1 9.24 0.02 . 1 . . . . 40 LEU H . 25860 1 176 . 1 1 40 40 LEU C C 13 175.6 0.1 . 1 . . . . 40 LEU C . 25860 1 177 . 1 1 40 40 LEU CA C 13 52.83 0.1 . 1 . . . . 40 LEU CA . 25860 1 178 . 1 1 40 40 LEU CB C 13 45.67 0.1 . 1 . . . . 40 LEU CB . 25860 1 179 . 1 1 40 40 LEU N N 15 125.5 0.1 . 1 . . . . 40 LEU N . 25860 1 180 . 1 1 41 41 VAL H H 1 8.924 0.02 . 1 . . . . 41 VAL H . 25860 1 181 . 1 1 41 41 VAL C C 13 174.6 0.1 . 1 . . . . 41 VAL C . 25860 1 182 . 1 1 41 41 VAL CA C 13 60.6 0.1 . 1 . . . . 41 VAL CA . 25860 1 183 . 1 1 41 41 VAL CB C 13 33.72 0.1 . 1 . . . . 41 VAL CB . 25860 1 184 . 1 1 41 41 VAL N N 15 120.8 0.1 . 1 . . . . 41 VAL N . 25860 1 185 . 1 1 42 42 MET H H 1 9.131 0.02 . 1 . . . . 42 MET H . 25860 1 186 . 1 1 42 42 MET C C 13 174.8 0.1 . 1 . . . . 42 MET C . 25860 1 187 . 1 1 42 42 MET CA C 13 52.54 0.1 . 1 . . . . 42 MET CA . 25860 1 188 . 1 1 42 42 MET CB C 13 39.92 0.1 . 1 . . . . 42 MET CB . 25860 1 189 . 1 1 42 42 MET N N 15 124.8 0.1 . 1 . . . . 42 MET N . 25860 1 190 . 1 1 43 43 GLY H H 1 9.423 0.02 . 1 . . . . 43 GLY H . 25860 1 191 . 1 1 43 43 GLY C C 13 174.8 0.1 . 1 . . . . 43 GLY C . 25860 1 192 . 1 1 43 43 GLY CA C 13 44.64 0.1 . 1 . . . . 43 GLY CA . 25860 1 193 . 1 1 43 43 GLY N N 15 106.7 0.1 . 1 . . . . 43 GLY N . 25860 1 194 . 1 1 44 44 ARG H H 1 7.398 0.02 . 1 . . . . 44 ARG H . 25860 1 195 . 1 1 44 44 ARG C C 13 178.7 0.1 . 1 . . . . 44 ARG C . 25860 1 196 . 1 1 44 44 ARG CA C 13 60.5 0.1 . 1 . . . . 44 ARG CA . 25860 1 197 . 1 1 44 44 ARG CB C 13 30.42 0.1 . 1 . . . . 44 ARG CB . 25860 1 198 . 1 1 44 44 ARG N N 15 118.2 0.1 . 1 . . . . 44 ARG N . 25860 1 199 . 1 1 45 45 LYS H H 1 7.469 0.02 . 1 . . . . 45 LYS H . 25860 1 200 . 1 1 45 45 LYS C C 13 180.3 0.1 . 1 . . . . 45 LYS C . 25860 1 201 . 1 1 45 45 LYS CA C 13 60.5 0.1 . 1 . . . . 45 LYS CA . 25860 1 202 . 1 1 45 45 LYS CB C 13 29.48 0.1 . 1 . . . . 45 LYS CB . 25860 1 203 . 1 1 45 45 LYS N N 15 114.3 0.1 . 1 . . . . 45 LYS N . 25860 1 204 . 1 1 46 46 THR H H 1 8.578 0.02 . 1 . . . . 46 THR H . 25860 1 205 . 1 1 46 46 THR C C 13 176.3 0.1 . 1 . . . . 46 THR C . 25860 1 206 . 1 1 46 46 THR CA C 13 69.59 0.1 . 1 . . . . 46 THR CA . 25860 1 207 . 1 1 46 46 THR CB C 13 68.22 0.1 . 1 . . . . 46 THR CB . 25860 1 208 . 1 1 46 46 THR N N 15 121.3 0.1 . 1 . . . . 46 THR N . 25860 1 209 . 1 1 47 47 PHE H H 1 7.848 0.02 . 1 . . . . 47 PHE H . 25860 1 210 . 1 1 47 47 PHE C C 13 177.3 0.1 . 1 . . . . 47 PHE C . 25860 1 211 . 1 1 47 47 PHE CA C 13 62.96 0.1 . 1 . . . . 47 PHE CA . 25860 1 212 . 1 1 47 47 PHE CB C 13 38.99 0.1 . 1 . . . . 47 PHE CB . 25860 1 213 . 1 1 47 47 PHE N N 15 119.5 0.1 . 1 . . . . 47 PHE N . 25860 1 214 . 1 1 48 48 GLU H H 1 8.428 0.02 . 1 . . . . 48 GLU H . 25860 1 215 . 1 1 48 48 GLU C C 13 179.3 0.1 . 1 . . . . 48 GLU C . 25860 1 216 . 1 1 48 48 GLU CA C 13 59.36 0.1 . 1 . . . . 48 GLU CA . 25860 1 217 . 1 1 48 48 GLU CB C 13 29.41 0.1 . 1 . . . . 48 GLU CB . 25860 1 218 . 1 1 48 48 GLU N N 15 117.6 0.1 . 1 . . . . 48 GLU N . 25860 1 219 . 1 1 49 49 SER H H 1 7.794 0.02 . 1 . . . . 49 SER H . 25860 1 220 . 1 1 49 49 SER C C 13 177 0.1 . 1 . . . . 49 SER C . 25860 1 221 . 1 1 49 49 SER CA C 13 61.03 0.1 . 1 . . . . 49 SER CA . 25860 1 222 . 1 1 49 49 SER CB C 13 63.53 0.1 . 1 . . . . 49 SER CB . 25860 1 223 . 1 1 49 49 SER N N 15 112.6 0.1 . 1 . . . . 49 SER N . 25860 1 224 . 1 1 50 50 ILE H H 1 7.589 0.02 . 1 . . . . 50 ILE H . 25860 1 225 . 1 1 50 50 ILE C C 13 179.7 0.1 . 1 . . . . 50 ILE C . 25860 1 226 . 1 1 50 50 ILE CA C 13 64.79 0.1 . 1 . . . . 50 ILE CA . 25860 1 227 . 1 1 50 50 ILE CB C 13 38.53 0.1 . 1 . . . . 50 ILE CB . 25860 1 228 . 1 1 50 50 ILE N N 15 118.1 0.1 . 1 . . . . 50 ILE N . 25860 1 229 . 1 1 51 51 GLY H H 1 8.591 0.02 . 1 . . . . 51 GLY H . 25860 1 230 . 1 1 51 51 GLY C C 13 173.5 0.1 . 1 . . . . 51 GLY C . 25860 1 231 . 1 1 51 51 GLY CA C 13 46.24 0.1 . 1 . . . . 51 GLY CA . 25860 1 232 . 1 1 51 51 GLY N N 15 108.3 0.1 . 1 . . . . 51 GLY N . 25860 1 233 . 1 1 52 52 LYS H H 1 6.946 0.02 . 1 . . . . 52 LYS H . 25860 1 234 . 1 1 52 52 LYS CA C 13 53.53 0.1 . 1 . . . . 52 LYS CA . 25860 1 235 . 1 1 52 52 LYS CB C 13 34.12 0.1 . 1 . . . . 52 LYS CB . 25860 1 236 . 1 1 52 52 LYS N N 15 117.8 0.1 . 1 . . . . 52 LYS N . 25860 1 237 . 1 1 53 53 PRO C C 13 176.8 0.1 . 1 . . . . 53 PRO C . 25860 1 238 . 1 1 53 53 PRO CA C 13 61.96 0.1 . 1 . . . . 53 PRO CA . 25860 1 239 . 1 1 53 53 PRO CB C 13 32.14 0.1 . 1 . . . . 53 PRO CB . 25860 1 240 . 1 1 54 54 LEU H H 1 8.908 0.02 . 1 . . . . 54 LEU H . 25860 1 241 . 1 1 54 54 LEU CA C 13 53.88 0.1 . 1 . . . . 54 LEU CA . 25860 1 242 . 1 1 54 54 LEU CB C 13 41.2 0.1 . 1 . . . . 54 LEU CB . 25860 1 243 . 1 1 54 54 LEU N N 15 124.4 0.1 . 1 . . . . 54 LEU N . 25860 1 244 . 1 1 56 56 ASN C C 13 173.6 0.1 . 1 . . . . 56 ASN C . 25860 1 245 . 1 1 56 56 ASN CA C 13 54.69 0.1 . 1 . . . . 56 ASN CA . 25860 1 246 . 1 1 56 56 ASN CB C 13 36.88 0.1 . 1 . . . . 56 ASN CB . 25860 1 247 . 1 1 57 57 ARG H H 1 7.616 0.02 . 1 . . . . 57 ARG H . 25860 1 248 . 1 1 57 57 ARG C C 13 173.5 0.1 . 1 . . . . 57 ARG C . 25860 1 249 . 1 1 57 57 ARG CA C 13 55.05 0.1 . 1 . . . . 57 ARG CA . 25860 1 250 . 1 1 57 57 ARG CB C 13 31.13 0.1 . 1 . . . . 57 ARG CB . 25860 1 251 . 1 1 57 57 ARG N N 15 110.5 0.1 . 1 . . . . 57 ARG N . 25860 1 252 . 1 1 58 58 ARG H H 1 8.647 0.02 . 1 . . . . 58 ARG H . 25860 1 253 . 1 1 58 58 ARG C C 13 176.1 0.1 . 1 . . . . 58 ARG C . 25860 1 254 . 1 1 58 58 ARG CA C 13 56.42 0.1 . 1 . . . . 58 ARG CA . 25860 1 255 . 1 1 58 58 ARG CB C 13 30.7 0.1 . 1 . . . . 58 ARG CB . 25860 1 256 . 1 1 58 58 ARG N N 15 121.2 0.1 . 1 . . . . 58 ARG N . 25860 1 257 . 1 1 59 59 ASN H H 1 9.663 0.02 . 1 . . . . 59 ASN H . 25860 1 258 . 1 1 59 59 ASN C C 13 172.4 0.1 . 1 . . . . 59 ASN C . 25860 1 259 . 1 1 59 59 ASN CA C 13 53.36 0.1 . 1 . . . . 59 ASN CA . 25860 1 260 . 1 1 59 59 ASN CB C 13 42.64 0.1 . 1 . . . . 59 ASN CB . 25860 1 261 . 1 1 59 59 ASN N N 15 127.4 0.1 . 1 . . . . 59 ASN N . 25860 1 262 . 1 1 60 60 VAL H H 1 8.977 0.02 . 1 . . . . 60 VAL H . 25860 1 263 . 1 1 60 60 VAL C C 13 174.8 0.1 . 1 . . . . 60 VAL C . 25860 1 264 . 1 1 60 60 VAL CA C 13 60.24 0.1 . 1 . . . . 60 VAL CA . 25860 1 265 . 1 1 60 60 VAL CB C 13 33.29 0.1 . 1 . . . . 60 VAL CB . 25860 1 266 . 1 1 60 60 VAL N N 15 124.3 0.1 . 1 . . . . 60 VAL N . 25860 1 267 . 1 1 61 61 VAL H H 1 8.595 0.02 . 1 . . . . 61 VAL H . 25860 1 268 . 1 1 61 61 VAL CA C 13 59.96 0.1 . 1 . . . . 61 VAL CA . 25860 1 269 . 1 1 61 61 VAL CB C 13 34.5 0.1 . 1 . . . . 61 VAL CB . 25860 1 270 . 1 1 61 61 VAL N N 15 127.3 0.1 . 1 . . . . 61 VAL N . 25860 1 271 . 1 1 62 62 LEU H H 1 8.209 0.02 . 1 . . . . 62 LEU H . 25860 1 272 . 1 1 62 62 LEU C C 13 174.1 0.1 . 1 . . . . 62 LEU C . 25860 1 273 . 1 1 62 62 LEU CA C 13 52.72 0.1 . 1 . . . . 62 LEU CA . 25860 1 274 . 1 1 62 62 LEU CB C 13 43.64 0.1 . 1 . . . . 62 LEU CB . 25860 1 275 . 1 1 62 62 LEU N N 15 128.7 0.1 . 1 . . . . 62 LEU N . 25860 1 276 . 1 1 63 63 THR H H 1 8.169 0.02 . 1 . . . . 63 THR H . 25860 1 277 . 1 1 63 63 THR CA C 13 60.3 0.1 . 1 . . . . 63 THR CA . 25860 1 278 . 1 1 63 63 THR CB C 13 68.99 0.1 . 1 . . . . 63 THR CB . 25860 1 279 . 1 1 63 63 THR N N 15 119.7 0.1 . 1 . . . . 63 THR N . 25860 1 280 . 1 1 64 64 SER H H 1 9.85 0.02 . 1 . . . . 64 SER H . 25860 1 281 . 1 1 64 64 SER C C 13 175.7 0.1 . 1 . . . . 64 SER C . 25860 1 282 . 1 1 64 64 SER CA C 13 59.64 0.1 . 1 . . . . 64 SER CA . 25860 1 283 . 1 1 64 64 SER CB C 13 64.53 0.1 . 1 . . . . 64 SER CB . 25860 1 284 . 1 1 64 64 SER N N 15 124.3 0.1 . 1 . . . . 64 SER N . 25860 1 285 . 1 1 65 65 ASP H H 1 9.021 0.02 . 1 . . . . 65 ASP H . 25860 1 286 . 1 1 65 65 ASP C C 13 177.7 0.1 . 1 . . . . 65 ASP C . 25860 1 287 . 1 1 65 65 ASP CA C 13 53.74 0.1 . 1 . . . . 65 ASP CA . 25860 1 288 . 1 1 65 65 ASP CB C 13 40.74 0.1 . 1 . . . . 65 ASP CB . 25860 1 289 . 1 1 65 65 ASP N N 15 125.5 0.1 . 1 . . . . 65 ASP N . 25860 1 290 . 1 1 66 66 THR H H 1 8.174 0.02 . 1 . . . . 66 THR H . 25860 1 291 . 1 1 66 66 THR C C 13 176.1 0.1 . 1 . . . . 66 THR C . 25860 1 292 . 1 1 66 66 THR CA C 13 63.36 0.1 . 1 . . . . 66 THR CA . 25860 1 293 . 1 1 66 66 THR CB C 13 68.42 0.1 . 1 . . . . 66 THR CB . 25860 1 294 . 1 1 66 66 THR N N 15 117.3 0.1 . 1 . . . . 66 THR N . 25860 1 295 . 1 1 67 67 SER H H 1 8.896 0.02 . 1 . . . . 67 SER H . 25860 1 296 . 1 1 67 67 SER C C 13 174.4 0.1 . 1 . . . . 67 SER C . 25860 1 297 . 1 1 67 67 SER CA C 13 58.4 0.1 . 1 . . . . 67 SER CA . 25860 1 298 . 1 1 67 67 SER CB C 13 64.73 0.1 . 1 . . . . 67 SER CB . 25860 1 299 . 1 1 67 67 SER N N 15 118.3 0.1 . 1 . . . . 67 SER N . 25860 1 300 . 1 1 68 68 PHE H H 1 7.289 0.02 . 1 . . . . 68 PHE H . 25860 1 301 . 1 1 68 68 PHE C C 13 175.8 0.1 . 1 . . . . 68 PHE C . 25860 1 302 . 1 1 68 68 PHE CA C 13 59.72 0.1 . 1 . . . . 68 PHE CA . 25860 1 303 . 1 1 68 68 PHE CB C 13 39.76 0.1 . 1 . . . . 68 PHE CB . 25860 1 304 . 1 1 68 68 PHE N N 15 126 0.1 . 1 . . . . 68 PHE N . 25860 1 305 . 1 1 69 69 ASN H H 1 8.15 0.02 . 1 . . . . 69 ASN H . 25860 1 306 . 1 1 69 69 ASN C C 13 173.2 0.1 . 1 . . . . 69 ASN C . 25860 1 307 . 1 1 69 69 ASN CA C 13 53.58 0.1 . 1 . . . . 69 ASN CA . 25860 1 308 . 1 1 69 69 ASN CB C 13 40.17 0.1 . 1 . . . . 69 ASN CB . 25860 1 309 . 1 1 69 69 ASN N N 15 126.6 0.1 . 1 . . . . 69 ASN N . 25860 1 310 . 1 1 70 70 VAL H H 1 8.273 0.02 . 1 . . . . 70 VAL H . 25860 1 311 . 1 1 70 70 VAL C C 13 175.3 0.1 . 1 . . . . 70 VAL C . 25860 1 312 . 1 1 70 70 VAL CA C 13 61.58 0.1 . 1 . . . . 70 VAL CA . 25860 1 313 . 1 1 70 70 VAL CB C 13 35.4 0.1 . 1 . . . . 70 VAL CB . 25860 1 314 . 1 1 70 70 VAL N N 15 125.1 0.1 . 1 . . . . 70 VAL N . 25860 1 315 . 1 1 71 71 GLU H H 1 8.555 0.02 . 1 . . . . 71 GLU H . 25860 1 316 . 1 1 71 71 GLU C C 13 177.8 0.1 . 1 . . . . 71 GLU C . 25860 1 317 . 1 1 71 71 GLU CA C 13 58.38 0.1 . 1 . . . . 71 GLU CA . 25860 1 318 . 1 1 71 71 GLU CB C 13 29.63 0.1 . 1 . . . . 71 GLU CB . 25860 1 319 . 1 1 71 71 GLU N N 15 127.8 0.1 . 1 . . . . 71 GLU N . 25860 1 320 . 1 1 72 72 GLY H H 1 8.843 0.02 . 1 . . . . 72 GLY H . 25860 1 321 . 1 1 72 72 GLY C C 13 174.4 0.1 . 1 . . . . 72 GLY C . 25860 1 322 . 1 1 72 72 GLY CA C 13 45.42 0.1 . 1 . . . . 72 GLY CA . 25860 1 323 . 1 1 72 72 GLY N N 15 112 0.1 . 1 . . . . 72 GLY N . 25860 1 324 . 1 1 73 73 VAL H H 1 7.796 0.02 . 1 . . . . 73 VAL H . 25860 1 325 . 1 1 73 73 VAL C C 13 175.6 0.1 . 1 . . . . 73 VAL C . 25860 1 326 . 1 1 73 73 VAL CA C 13 60.72 0.1 . 1 . . . . 73 VAL CA . 25860 1 327 . 1 1 73 73 VAL CB C 13 34.35 0.1 . 1 . . . . 73 VAL CB . 25860 1 328 . 1 1 73 73 VAL N N 15 119 0.1 . 1 . . . . 73 VAL N . 25860 1 329 . 1 1 74 74 ASP H H 1 8.747 0.02 . 1 . . . . 74 ASP H . 25860 1 330 . 1 1 74 74 ASP C C 13 174.6 0.1 . 1 . . . . 74 ASP C . 25860 1 331 . 1 1 74 74 ASP CA C 13 53.33 0.1 . 1 . . . . 74 ASP CA . 25860 1 332 . 1 1 74 74 ASP CB C 13 42.91 0.1 . 1 . . . . 74 ASP CB . 25860 1 333 . 1 1 74 74 ASP N N 15 127.2 0.1 . 1 . . . . 74 ASP N . 25860 1 334 . 1 1 75 75 VAL H H 1 8.493 0.02 . 1 . . . . 75 VAL H . 25860 1 335 . 1 1 75 75 VAL C C 13 176.5 0.1 . 1 . . . . 75 VAL C . 25860 1 336 . 1 1 75 75 VAL CA C 13 60.76 0.1 . 1 . . . . 75 VAL CA . 25860 1 337 . 1 1 75 75 VAL CB C 13 34.58 0.1 . 1 . . . . 75 VAL CB . 25860 1 338 . 1 1 75 75 VAL N N 15 120.9 0.1 . 1 . . . . 75 VAL N . 25860 1 339 . 1 1 76 76 ILE H H 1 8.565 0.02 . 1 . . . . 76 ILE H . 25860 1 340 . 1 1 76 76 ILE C C 13 174.9 0.1 . 1 . . . . 76 ILE C . 25860 1 341 . 1 1 76 76 ILE CA C 13 59.42 0.1 . 1 . . . . 76 ILE CA . 25860 1 342 . 1 1 76 76 ILE CB C 13 41.66 0.1 . 1 . . . . 76 ILE CB . 25860 1 343 . 1 1 76 76 ILE N N 15 120 0.1 . 1 . . . . 76 ILE N . 25860 1 344 . 1 1 77 77 HIS H H 1 8.235 0.02 . 1 . . . . 77 HIS H . 25860 1 345 . 1 1 77 77 HIS C C 13 175.2 0.1 . 1 . . . . 77 HIS C . 25860 1 346 . 1 1 77 77 HIS CA C 13 54.24 0.1 . 1 . . . . 77 HIS CA . 25860 1 347 . 1 1 77 77 HIS CB C 13 30.7 0.1 . 1 . . . . 77 HIS CB . 25860 1 348 . 1 1 77 77 HIS N N 15 114 0.1 . 1 . . . . 77 HIS N . 25860 1 349 . 1 1 78 78 SER H H 1 7.467 0.02 . 1 . . . . 78 SER H . 25860 1 350 . 1 1 78 78 SER CA C 13 56.33 0.1 . 1 . . . . 78 SER CA . 25860 1 351 . 1 1 78 78 SER CB C 13 66.07 0.1 . 1 . . . . 78 SER CB . 25860 1 352 . 1 1 78 78 SER N N 15 112.8 0.1 . 1 . . . . 78 SER N . 25860 1 353 . 1 1 79 79 ILE H H 1 8.868 0.02 . 1 . . . . 79 ILE H . 25860 1 354 . 1 1 79 79 ILE C C 13 178 0.1 . 1 . . . . 79 ILE C . 25860 1 355 . 1 1 79 79 ILE CA C 13 62.48 0.1 . 1 . . . . 79 ILE CA . 25860 1 356 . 1 1 79 79 ILE CB C 13 37.17 0.1 . 1 . . . . 79 ILE CB . 25860 1 357 . 1 1 79 79 ILE N N 15 124.9 0.1 . 1 . . . . 79 ILE N . 25860 1 358 . 1 1 80 80 GLU H H 1 8.354 0.02 . 1 . . . . 80 GLU H . 25860 1 359 . 1 1 80 80 GLU C C 13 179.5 0.1 . 1 . . . . 80 GLU C . 25860 1 360 . 1 1 80 80 GLU CA C 13 59.14 0.1 . 1 . . . . 80 GLU CA . 25860 1 361 . 1 1 80 80 GLU CB C 13 28.96 0.1 . 1 . . . . 80 GLU CB . 25860 1 362 . 1 1 80 80 GLU N N 15 117 0.1 . 1 . . . . 80 GLU N . 25860 1 363 . 1 1 81 81 ASP H H 1 7.437 0.02 . 1 . . . . 81 ASP H . 25860 1 364 . 1 1 81 81 ASP C C 13 180 0.1 . 1 . . . . 81 ASP C . 25860 1 365 . 1 1 81 81 ASP CA C 13 57.28 0.1 . 1 . . . . 81 ASP CA . 25860 1 366 . 1 1 81 81 ASP CB C 13 41.05 0.1 . 1 . . . . 81 ASP CB . 25860 1 367 . 1 1 81 81 ASP N N 15 117.5 0.1 . 1 . . . . 81 ASP N . 25860 1 368 . 1 1 82 82 ILE H H 1 7.98 0.02 . 1 . . . . 82 ILE H . 25860 1 369 . 1 1 82 82 ILE C C 13 178.3 0.1 . 1 . . . . 82 ILE C . 25860 1 370 . 1 1 82 82 ILE CA C 13 65.29 0.1 . 1 . . . . 82 ILE CA . 25860 1 371 . 1 1 82 82 ILE CB C 13 37.32 0.1 . 1 . . . . 82 ILE CB . 25860 1 372 . 1 1 82 82 ILE N N 15 119.9 0.1 . 1 . . . . 82 ILE N . 25860 1 373 . 1 1 83 83 TYR H H 1 6.727 0.02 . 1 . . . . 83 TYR H . 25860 1 374 . 1 1 83 83 TYR C C 13 176.4 0.1 . 1 . . . . 83 TYR C . 25860 1 375 . 1 1 83 83 TYR CA C 13 59.11 0.1 . 1 . . . . 83 TYR CA . 25860 1 376 . 1 1 83 83 TYR CB C 13 37.24 0.1 . 1 . . . . 83 TYR CB . 25860 1 377 . 1 1 83 83 TYR N N 15 114.5 0.1 . 1 . . . . 83 TYR N . 25860 1 378 . 1 1 84 84 GLN H H 1 7.15 0.02 . 1 . . . . 84 GLN H . 25860 1 379 . 1 1 84 84 GLN C C 13 176.9 0.1 . 1 . . . . 84 GLN C . 25860 1 380 . 1 1 84 84 GLN CA C 13 54.62 0.1 . 1 . . . . 84 GLN CA . 25860 1 381 . 1 1 84 84 GLN CB C 13 29.31 0.1 . 1 . . . . 84 GLN CB . 25860 1 382 . 1 1 84 84 GLN N N 15 113.4 0.1 . 1 . . . . 84 GLN N . 25860 1 383 . 1 1 85 85 LEU H H 1 7.255 0.02 . 1 . . . . 85 LEU H . 25860 1 384 . 1 1 85 85 LEU CA C 13 52.94 0.1 . 1 . . . . 85 LEU CA . 25860 1 385 . 1 1 85 85 LEU CB C 13 41.56 0.1 . 1 . . . . 85 LEU CB . 25860 1 386 . 1 1 85 85 LEU N N 15 122.5 0.1 . 1 . . . . 85 LEU N . 25860 1 387 . 1 1 86 86 PRO C C 13 177.9 0.1 . 1 . . . . 86 PRO C . 25860 1 388 . 1 1 86 86 PRO CA C 13 62.35 0.1 . 1 . . . . 86 PRO CA . 25860 1 389 . 1 1 86 86 PRO CB C 13 33.02 0.1 . 1 . . . . 86 PRO CB . 25860 1 390 . 1 1 87 87 GLY H H 1 8.518 0.02 . 1 . . . . 87 GLY H . 25860 1 391 . 1 1 87 87 GLY C C 13 173.2 0.1 . 1 . . . . 87 GLY C . 25860 1 392 . 1 1 87 87 GLY CA C 13 45.19 0.1 . 1 . . . . 87 GLY CA . 25860 1 393 . 1 1 87 87 GLY N N 15 106.4 0.1 . 1 . . . . 87 GLY N . 25860 1 394 . 1 1 88 88 HIS H H 1 9.508 0.02 . 1 . . . . 88 HIS H . 25860 1 395 . 1 1 88 88 HIS C C 13 175.4 0.1 . 1 . . . . 88 HIS C . 25860 1 396 . 1 1 88 88 HIS CA C 13 55.54 0.1 . 1 . . . . 88 HIS CA . 25860 1 397 . 1 1 88 88 HIS CB C 13 31 0.1 . 1 . . . . 88 HIS CB . 25860 1 398 . 1 1 88 88 HIS N N 15 125.2 0.1 . 1 . . . . 88 HIS N . 25860 1 399 . 1 1 89 89 VAL H H 1 8.79 0.02 . 1 . . . . 89 VAL H . 25860 1 400 . 1 1 89 89 VAL C C 13 173.8 0.1 . 1 . . . . 89 VAL C . 25860 1 401 . 1 1 89 89 VAL CA C 13 61.81 0.1 . 1 . . . . 89 VAL CA . 25860 1 402 . 1 1 89 89 VAL CB C 13 33.53 0.1 . 1 . . . . 89 VAL CB . 25860 1 403 . 1 1 89 89 VAL N N 15 129.7 0.1 . 1 . . . . 89 VAL N . 25860 1 404 . 1 1 90 90 PHE H H 1 9.318 0.02 . 1 . . . . 90 PHE H . 25860 1 405 . 1 1 90 90 PHE C C 13 176.1 0.1 . 1 . . . . 90 PHE C . 25860 1 406 . 1 1 90 90 PHE CA C 13 56.21 0.1 . 1 . . . . 90 PHE CA . 25860 1 407 . 1 1 90 90 PHE CB C 13 40.56 0.1 . 1 . . . . 90 PHE CB . 25860 1 408 . 1 1 90 90 PHE N N 15 124.4 0.1 . 1 . . . . 90 PHE N . 25860 1 409 . 1 1 91 91 ILE H H 1 10.01 0.02 . 1 . . . . 91 ILE H . 25860 1 410 . 1 1 91 91 ILE C C 13 175.7 0.1 . 1 . . . . 91 ILE C . 25860 1 411 . 1 1 91 91 ILE CA C 13 59.33 0.1 . 1 . . . . 91 ILE CA . 25860 1 412 . 1 1 91 91 ILE CB C 13 35.32 0.1 . 1 . . . . 91 ILE CB . 25860 1 413 . 1 1 91 91 ILE N N 15 124.3 0.1 . 1 . . . . 91 ILE N . 25860 1 414 . 1 1 92 92 PHE H H 1 9.756 0.02 . 1 . . . . 92 PHE H . 25860 1 415 . 1 1 92 92 PHE CA C 13 57.07 0.1 . 1 . . . . 92 PHE CA . 25860 1 416 . 1 1 92 92 PHE CB C 13 44.28 0.1 . 1 . . . . 92 PHE CB . 25860 1 417 . 1 1 92 92 PHE N N 15 130.7 0.1 . 1 . . . . 92 PHE N . 25860 1 418 . 1 1 93 93 GLY H H 1 6.455 0.02 . 1 . . . . 93 GLY H . 25860 1 419 . 1 1 93 93 GLY C C 13 174.2 0.1 . 1 . . . . 93 GLY C . 25860 1 420 . 1 1 93 93 GLY CA C 13 41.72 0.1 . 1 . . . . 93 GLY CA . 25860 1 421 . 1 1 93 93 GLY N N 15 99.94 0.1 . 1 . . . . 93 GLY N . 25860 1 422 . 1 1 94 94 GLY H H 1 8.048 0.02 . 1 . . . . 94 GLY H . 25860 1 423 . 1 1 94 94 GLY C C 13 174.3 0.1 . 1 . . . . 94 GLY C . 25860 1 424 . 1 1 94 94 GLY CA C 13 46.47 0.1 . 1 . . . . 94 GLY CA . 25860 1 425 . 1 1 94 94 GLY N N 15 112.9 0.1 . 1 . . . . 94 GLY N . 25860 1 426 . 1 1 95 95 GLN H H 1 7.324 0.02 . 1 . . . . 95 GLN H . 25860 1 427 . 1 1 95 95 GLN C C 13 177.8 0.1 . 1 . . . . 95 GLN C . 25860 1 428 . 1 1 95 95 GLN CA C 13 61.55 0.1 . 1 . . . . 95 GLN CA . 25860 1 429 . 1 1 95 95 GLN CB C 13 28.53 0.1 . 1 . . . . 95 GLN CB . 25860 1 430 . 1 1 95 95 GLN N N 15 123.7 0.1 . 1 . . . . 95 GLN N . 25860 1 431 . 1 1 96 96 THR H H 1 9.47 0.02 . 1 . . . . 96 THR H . 25860 1 432 . 1 1 96 96 THR C C 13 177.6 0.1 . 1 . . . . 96 THR C . 25860 1 433 . 1 1 96 96 THR CA C 13 66.9 0.1 . 1 . . . . 96 THR CA . 25860 1 434 . 1 1 96 96 THR CB C 13 68.88 0.1 . 1 . . . . 96 THR CB . 25860 1 435 . 1 1 96 96 THR N N 15 113.1 0.1 . 1 . . . . 96 THR N . 25860 1 436 . 1 1 97 97 LEU H H 1 6.759 0.02 . 1 . . . . 97 LEU H . 25860 1 437 . 1 1 97 97 LEU C C 13 179.9 0.1 . 1 . . . . 97 LEU C . 25860 1 438 . 1 1 97 97 LEU CA C 13 57.21 0.1 . 1 . . . . 97 LEU CA . 25860 1 439 . 1 1 97 97 LEU CB C 13 41.96 0.1 . 1 . . . . 97 LEU CB . 25860 1 440 . 1 1 97 97 LEU N N 15 123.1 0.1 . 1 . . . . 97 LEU N . 25860 1 441 . 1 1 98 98 PHE H H 1 8.745 0.02 . 1 . . . . 98 PHE H . 25860 1 442 . 1 1 98 98 PHE CA C 13 59.28 0.1 . 1 . . . . 98 PHE CA . 25860 1 443 . 1 1 98 98 PHE CB C 13 38.95 0.1 . 1 . . . . 98 PHE CB . 25860 1 444 . 1 1 98 98 PHE N N 15 118.8 0.1 . 1 . . . . 98 PHE N . 25860 1 445 . 1 1 99 99 GLU C C 13 179.1 0.1 . 1 . . . . 99 GLU C . 25860 1 446 . 1 1 99 99 GLU CA C 13 59.91 0.1 . 1 . . . . 99 GLU CA . 25860 1 447 . 1 1 99 99 GLU CB C 13 29.72 0.1 . 1 . . . . 99 GLU CB . 25860 1 448 . 1 1 100 100 GLU H H 1 7.163 0.02 . 1 . . . . 100 GLU H . 25860 1 449 . 1 1 100 100 GLU C C 13 178 0.1 . 1 . . . . 100 GLU C . 25860 1 450 . 1 1 100 100 GLU CA C 13 57.82 0.1 . 1 . . . . 100 GLU CA . 25860 1 451 . 1 1 100 100 GLU CB C 13 30.74 0.1 . 1 . . . . 100 GLU CB . 25860 1 452 . 1 1 100 100 GLU N N 15 115.5 0.1 . 1 . . . . 100 GLU N . 25860 1 453 . 1 1 101 101 MET H H 1 7.866 0.02 . 1 . . . . 101 MET H . 25860 1 454 . 1 1 101 101 MET C C 13 180.2 0.1 . 1 . . . . 101 MET C . 25860 1 455 . 1 1 101 101 MET CA C 13 54.11 0.1 . 1 . . . . 101 MET CA . 25860 1 456 . 1 1 101 101 MET CB C 13 32.22 0.1 . 1 . . . . 101 MET CB . 25860 1 457 . 1 1 101 101 MET N N 15 110.7 0.1 . 1 . . . . 101 MET N . 25860 1 458 . 1 1 102 102 ILE H H 1 8.301 0.02 . 1 . . . . 102 ILE H . 25860 1 459 . 1 1 102 102 ILE C C 13 174.8 0.1 . 1 . . . . 102 ILE C . 25860 1 460 . 1 1 102 102 ILE CA C 13 65.45 0.1 . 1 . . . . 102 ILE CA . 25860 1 461 . 1 1 102 102 ILE CB C 13 37.86 0.1 . 1 . . . . 102 ILE CB . 25860 1 462 . 1 1 102 102 ILE N N 15 123.6 0.1 . 1 . . . . 102 ILE N . 25860 1 463 . 1 1 103 103 ASP H H 1 8.274 0.02 . 1 . . . . 103 ASP H . 25860 1 464 . 1 1 103 103 ASP C C 13 176.6 0.1 . 1 . . . . 103 ASP C . 25860 1 465 . 1 1 103 103 ASP CA C 13 54.88 0.1 . 1 . . . . 103 ASP CA . 25860 1 466 . 1 1 103 103 ASP CB C 13 40.66 0.1 . 1 . . . . 103 ASP CB . 25860 1 467 . 1 1 103 103 ASP N N 15 116.8 0.1 . 1 . . . . 103 ASP N . 25860 1 468 . 1 1 104 104 LYS H H 1 8.201 0.02 . 1 . . . . 104 LYS H . 25860 1 469 . 1 1 104 104 LYS C C 13 178.3 0.1 . 1 . . . . 104 LYS C . 25860 1 470 . 1 1 104 104 LYS CA C 13 55.97 0.1 . 1 . . . . 104 LYS CA . 25860 1 471 . 1 1 104 104 LYS CB C 13 35.41 0.1 . 1 . . . . 104 LYS CB . 25860 1 472 . 1 1 104 104 LYS N N 15 116.6 0.1 . 1 . . . . 104 LYS N . 25860 1 473 . 1 1 105 105 VAL H H 1 7.248 0.02 . 1 . . . . 105 VAL H . 25860 1 474 . 1 1 105 105 VAL C C 13 176 0.1 . 1 . . . . 105 VAL C . 25860 1 475 . 1 1 105 105 VAL CA C 13 62.34 0.1 . 1 . . . . 105 VAL CA . 25860 1 476 . 1 1 105 105 VAL CB C 13 32.08 0.1 . 1 . . . . 105 VAL CB . 25860 1 477 . 1 1 105 105 VAL N N 15 108.9 0.1 . 1 . . . . 105 VAL N . 25860 1 478 . 1 1 106 106 ASP H H 1 9.507 0.02 . 1 . . . . 106 ASP H . 25860 1 479 . 1 1 106 106 ASP C C 13 176.9 0.1 . 1 . . . . 106 ASP C . 25860 1 480 . 1 1 106 106 ASP CA C 13 57.63 0.1 . 1 . . . . 106 ASP CA . 25860 1 481 . 1 1 106 106 ASP CB C 13 42.59 0.1 . 1 . . . . 106 ASP CB . 25860 1 482 . 1 1 106 106 ASP N N 15 120.2 0.1 . 1 . . . . 106 ASP N . 25860 1 483 . 1 1 107 107 ASP H H 1 8.288 0.02 . 1 . . . . 107 ASP H . 25860 1 484 . 1 1 107 107 ASP C C 13 174.2 0.1 . 1 . . . . 107 ASP C . 25860 1 485 . 1 1 107 107 ASP CA C 13 53.28 0.1 . 1 . . . . 107 ASP CA . 25860 1 486 . 1 1 107 107 ASP CB C 13 42.41 0.1 . 1 . . . . 107 ASP CB . 25860 1 487 . 1 1 107 107 ASP N N 15 115.8 0.1 . 1 . . . . 107 ASP N . 25860 1 488 . 1 1 108 108 MET H H 1 9.241 0.02 . 1 . . . . 108 MET H . 25860 1 489 . 1 1 108 108 MET C C 13 174.1 0.1 . 1 . . . . 108 MET C . 25860 1 490 . 1 1 108 108 MET CA C 13 55.31 0.1 . 1 . . . . 108 MET CA . 25860 1 491 . 1 1 108 108 MET CB C 13 39.62 0.1 . 1 . . . . 108 MET CB . 25860 1 492 . 1 1 108 108 MET N N 15 113.2 0.1 . 1 . . . . 108 MET N . 25860 1 493 . 1 1 109 109 TYR H H 1 9.545 0.02 . 1 . . . . 109 TYR H . 25860 1 494 . 1 1 109 109 TYR C C 13 176.2 0.1 . 1 . . . . 109 TYR C . 25860 1 495 . 1 1 109 109 TYR CA C 13 57.68 0.1 . 1 . . . . 109 TYR CA . 25860 1 496 . 1 1 109 109 TYR CB C 13 38.48 0.1 . 1 . . . . 109 TYR CB . 25860 1 497 . 1 1 109 109 TYR N N 15 125 0.1 . 1 . . . . 109 TYR N . 25860 1 498 . 1 1 110 110 ILE H H 1 8.689 0.02 . 1 . . . . 110 ILE H . 25860 1 499 . 1 1 110 110 ILE C C 13 176.3 0.1 . 1 . . . . 110 ILE C . 25860 1 500 . 1 1 110 110 ILE CA C 13 59.86 0.1 . 1 . . . . 110 ILE CA . 25860 1 501 . 1 1 110 110 ILE CB C 13 42.09 0.1 . 1 . . . . 110 ILE CB . 25860 1 502 . 1 1 110 110 ILE N N 15 125.4 0.1 . 1 . . . . 110 ILE N . 25860 1 503 . 1 1 111 111 THR H H 1 9.425 0.02 . 1 . . . . 111 THR H . 25860 1 504 . 1 1 111 111 THR C C 13 173.5 0.1 . 1 . . . . 111 THR C . 25860 1 505 . 1 1 111 111 THR CA C 13 60.17 0.1 . 1 . . . . 111 THR CA . 25860 1 506 . 1 1 111 111 THR CB C 13 68.76 0.1 . 1 . . . . 111 THR CB . 25860 1 507 . 1 1 111 111 THR N N 15 127.2 0.1 . 1 . . . . 111 THR N . 25860 1 508 . 1 1 112 112 VAL H H 1 9.108 0.02 . 1 . . . . 112 VAL H . 25860 1 509 . 1 1 112 112 VAL C C 13 176.2 0.1 . 1 . . . . 112 VAL C . 25860 1 510 . 1 1 112 112 VAL CA C 13 62.08 0.1 . 1 . . . . 112 VAL CA . 25860 1 511 . 1 1 112 112 VAL CB C 13 32.07 0.1 . 1 . . . . 112 VAL CB . 25860 1 512 . 1 1 112 112 VAL N N 15 127.4 0.1 . 1 . . . . 112 VAL N . 25860 1 513 . 1 1 113 113 ILE H H 1 8.694 0.02 . 1 . . . . 113 ILE H . 25860 1 514 . 1 1 113 113 ILE C C 13 176.4 0.1 . 1 . . . . 113 ILE C . 25860 1 515 . 1 1 113 113 ILE CA C 13 59.78 0.1 . 1 . . . . 113 ILE CA . 25860 1 516 . 1 1 113 113 ILE CB C 13 37.42 0.1 . 1 . . . . 113 ILE CB . 25860 1 517 . 1 1 113 113 ILE N N 15 130.9 0.1 . 1 . . . . 113 ILE N . 25860 1 518 . 1 1 114 114 GLU H H 1 8.377 0.02 . 1 . . . . 114 GLU H . 25860 1 519 . 1 1 114 114 GLU C C 13 175.5 0.1 . 1 . . . . 114 GLU C . 25860 1 520 . 1 1 114 114 GLU CA C 13 55.73 0.1 . 1 . . . . 114 GLU CA . 25860 1 521 . 1 1 114 114 GLU CB C 13 27.29 0.1 . 1 . . . . 114 GLU CB . 25860 1 522 . 1 1 114 114 GLU N N 15 128.4 0.1 . 1 . . . . 114 GLU N . 25860 1 523 . 1 1 115 115 GLY H H 1 8.429 0.02 . 1 . . . . 115 GLY H . 25860 1 524 . 1 1 115 115 GLY C C 13 170.8 0.1 . 1 . . . . 115 GLY C . 25860 1 525 . 1 1 115 115 GLY CA C 13 44.59 0.1 . 1 . . . . 115 GLY CA . 25860 1 526 . 1 1 115 115 GLY N N 15 110.3 0.1 . 1 . . . . 115 GLY N . 25860 1 527 . 1 1 116 116 LYS H H 1 7.913 0.02 . 1 . . . . 116 LYS H . 25860 1 528 . 1 1 116 116 LYS C C 13 175.4 0.1 . 1 . . . . 116 LYS C . 25860 1 529 . 1 1 116 116 LYS CA C 13 55.85 0.1 . 1 . . . . 116 LYS CA . 25860 1 530 . 1 1 116 116 LYS CB C 13 34.61 0.1 . 1 . . . . 116 LYS CB . 25860 1 531 . 1 1 116 116 LYS N N 15 118.5 0.1 . 1 . . . . 116 LYS N . 25860 1 532 . 1 1 117 117 PHE H H 1 9.62 0.02 . 1 . . . . 117 PHE H . 25860 1 533 . 1 1 117 117 PHE C C 13 175.3 0.1 . 1 . . . . 117 PHE C . 25860 1 534 . 1 1 117 117 PHE CA C 13 56.72 0.1 . 1 . . . . 117 PHE CA . 25860 1 535 . 1 1 117 117 PHE CB C 13 41.67 0.1 . 1 . . . . 117 PHE CB . 25860 1 536 . 1 1 117 117 PHE N N 15 125 0.1 . 1 . . . . 117 PHE N . 25860 1 537 . 1 1 118 118 ARG H H 1 8.332 0.02 . 1 . . . . 118 ARG H . 25860 1 538 . 1 1 118 118 ARG C C 13 175.9 0.1 . 1 . . . . 118 ARG C . 25860 1 539 . 1 1 118 118 ARG CA C 13 56.63 0.1 . 1 . . . . 118 ARG CA . 25860 1 540 . 1 1 118 118 ARG CB C 13 29.69 0.1 . 1 . . . . 118 ARG CB . 25860 1 541 . 1 1 118 118 ARG N N 15 121.2 0.1 . 1 . . . . 118 ARG N . 25860 1 542 . 1 1 119 119 GLY H H 1 8.232 0.02 . 1 . . . . 119 GLY H . 25860 1 543 . 1 1 119 119 GLY C C 13 173.2 0.1 . 1 . . . . 119 GLY C . 25860 1 544 . 1 1 119 119 GLY CA C 13 45.9 0.1 . 1 . . . . 119 GLY CA . 25860 1 545 . 1 1 119 119 GLY N N 15 108 0.1 . 1 . . . . 119 GLY N . 25860 1 546 . 1 1 120 120 ASP H H 1 9.413 0.02 . 1 . . . . 120 ASP H . 25860 1 547 . 1 1 120 120 ASP C C 13 176.2 0.1 . 1 . . . . 120 ASP C . 25860 1 548 . 1 1 120 120 ASP CA C 13 53.04 0.1 . 1 . . . . 120 ASP CA . 25860 1 549 . 1 1 120 120 ASP CB C 13 42.88 0.1 . 1 . . . . 120 ASP CB . 25860 1 550 . 1 1 120 120 ASP N N 15 116.3 0.1 . 1 . . . . 120 ASP N . 25860 1 551 . 1 1 121 121 THR H H 1 7.38 0.02 . 1 . . . . 121 THR H . 25860 1 552 . 1 1 121 121 THR C C 13 174.8 0.1 . 1 . . . . 121 THR C . 25860 1 553 . 1 1 121 121 THR CA C 13 60.84 0.1 . 1 . . . . 121 THR CA . 25860 1 554 . 1 1 121 121 THR CB C 13 73.57 0.1 . 1 . . . . 121 THR CB . 25860 1 555 . 1 1 121 121 THR N N 15 112.7 0.1 . 1 . . . . 121 THR N . 25860 1 556 . 1 1 122 122 PHE H H 1 8.976 0.02 . 1 . . . . 122 PHE H . 25860 1 557 . 1 1 122 122 PHE C C 13 175 0.1 . 1 . . . . 122 PHE C . 25860 1 558 . 1 1 122 122 PHE CA C 13 57.58 0.1 . 1 . . . . 122 PHE CA . 25860 1 559 . 1 1 122 122 PHE CB C 13 44.18 0.1 . 1 . . . . 122 PHE CB . 25860 1 560 . 1 1 122 122 PHE N N 15 122.1 0.1 . 1 . . . . 122 PHE N . 25860 1 561 . 1 1 123 123 PHE H H 1 9.597 0.02 . 1 . . . . 123 PHE H . 25860 1 562 . 1 1 123 123 PHE CA C 13 56.11 0.1 . 1 . . . . 123 PHE CA . 25860 1 563 . 1 1 123 123 PHE CB C 13 41.62 0.1 . 1 . . . . 123 PHE CB . 25860 1 564 . 1 1 123 123 PHE N N 15 124.9 0.1 . 1 . . . . 123 PHE N . 25860 1 565 . 1 1 125 125 PRO C C 13 176.4 0.1 . 1 . . . . 125 PRO C . 25860 1 566 . 1 1 125 125 PRO CA C 13 62.95 0.1 . 1 . . . . 125 PRO CA . 25860 1 567 . 1 1 125 125 PRO CB C 13 32.05 0.1 . 1 . . . . 125 PRO CB . 25860 1 568 . 1 1 126 126 TYR H H 1 7.141 0.02 . 1 . . . . 126 TYR H . 25860 1 569 . 1 1 126 126 TYR C C 13 174.4 0.1 . 1 . . . . 126 TYR C . 25860 1 570 . 1 1 126 126 TYR CA C 13 55.54 0.1 . 1 . . . . 126 TYR CA . 25860 1 571 . 1 1 126 126 TYR CB C 13 39.73 0.1 . 1 . . . . 126 TYR CB . 25860 1 572 . 1 1 126 126 TYR N N 15 114.3 0.1 . 1 . . . . 126 TYR N . 25860 1 573 . 1 1 127 127 THR H H 1 9.109 0.02 . 1 . . . . 127 THR H . 25860 1 574 . 1 1 127 127 THR C C 13 175.7 0.1 . 1 . . . . 127 THR C . 25860 1 575 . 1 1 127 127 THR CA C 13 58.94 0.1 . 1 . . . . 127 THR CA . 25860 1 576 . 1 1 127 127 THR CB C 13 71.38 0.1 . 1 . . . . 127 THR CB . 25860 1 577 . 1 1 127 127 THR N N 15 113 0.1 . 1 . . . . 127 THR N . 25860 1 578 . 1 1 128 128 PHE H H 1 8.826 0.02 . 1 . . . . 128 PHE H . 25860 1 579 . 1 1 128 128 PHE C C 13 176.7 0.1 . 1 . . . . 128 PHE C . 25860 1 580 . 1 1 128 128 PHE CA C 13 59.69 0.1 . 1 . . . . 128 PHE CA . 25860 1 581 . 1 1 128 128 PHE CB C 13 37.89 0.1 . 1 . . . . 128 PHE CB . 25860 1 582 . 1 1 128 128 PHE N N 15 121.7 0.1 . 1 . . . . 128 PHE N . 25860 1 583 . 1 1 129 129 GLU H H 1 8.284 0.02 . 1 . . . . 129 GLU H . 25860 1 584 . 1 1 129 129 GLU C C 13 177.9 0.1 . 1 . . . . 129 GLU C . 25860 1 585 . 1 1 129 129 GLU CA C 13 58.97 0.1 . 1 . . . . 129 GLU CA . 25860 1 586 . 1 1 129 129 GLU CB C 13 29.67 0.1 . 1 . . . . 129 GLU CB . 25860 1 587 . 1 1 129 129 GLU N N 15 117.1 0.1 . 1 . . . . 129 GLU N . 25860 1 588 . 1 1 130 130 ASP H H 1 7.368 0.02 . 1 . . . . 130 ASP H . 25860 1 589 . 1 1 130 130 ASP C C 13 175.7 0.1 . 1 . . . . 130 ASP C . 25860 1 590 . 1 1 130 130 ASP CA C 13 54.89 0.1 . 1 . . . . 130 ASP CA . 25860 1 591 . 1 1 130 130 ASP CB C 13 42.67 0.1 . 1 . . . . 130 ASP CB . 25860 1 592 . 1 1 130 130 ASP N N 15 114.9 0.1 . 1 . . . . 130 ASP N . 25860 1 593 . 1 1 131 131 TRP H H 1 7.509 0.02 . 1 . . . . 131 TRP H . 25860 1 594 . 1 1 131 131 TRP C C 13 174.5 0.1 . 1 . . . . 131 TRP C . 25860 1 595 . 1 1 131 131 TRP CA C 13 55.96 0.1 . 1 . . . . 131 TRP CA . 25860 1 596 . 1 1 131 131 TRP CB C 13 33.63 0.1 . 1 . . . . 131 TRP CB . 25860 1 597 . 1 1 131 131 TRP N N 15 119.3 0.1 . 1 . . . . 131 TRP N . 25860 1 598 . 1 1 132 132 GLU H H 1 9.515 0.02 . 1 . . . . 132 GLU H . 25860 1 599 . 1 1 132 132 GLU C C 13 176.7 0.1 . 1 . . . . 132 GLU C . 25860 1 600 . 1 1 132 132 GLU CA C 13 54.32 0.1 . 1 . . . . 132 GLU CA . 25860 1 601 . 1 1 132 132 GLU CB C 13 32.58 0.1 . 1 . . . . 132 GLU CB . 25860 1 602 . 1 1 132 132 GLU N N 15 121.1 0.1 . 1 . . . . 132 GLU N . 25860 1 603 . 1 1 133 133 VAL H H 1 8.992 0.02 . 1 . . . . 133 VAL H . 25860 1 604 . 1 1 133 133 VAL C C 13 176.1 0.1 . 1 . . . . 133 VAL C . 25860 1 605 . 1 1 133 133 VAL CA C 13 63.16 0.1 . 1 . . . . 133 VAL CA . 25860 1 606 . 1 1 133 133 VAL CB C 13 30.95 0.1 . 1 . . . . 133 VAL CB . 25860 1 607 . 1 1 133 133 VAL N N 15 125.5 0.1 . 1 . . . . 133 VAL N . 25860 1 608 . 1 1 134 134 ALA H H 1 9.285 0.02 . 1 . . . . 134 ALA H . 25860 1 609 . 1 1 134 134 ALA C C 13 179 0.1 . 1 . . . . 134 ALA C . 25860 1 610 . 1 1 134 134 ALA CA C 13 53.73 0.1 . 1 . . . . 134 ALA CA . 25860 1 611 . 1 1 134 134 ALA CB C 13 19.78 0.1 . 1 . . . . 134 ALA CB . 25860 1 612 . 1 1 134 134 ALA N N 15 134.6 0.1 . 1 . . . . 134 ALA N . 25860 1 613 . 1 1 135 135 SER H H 1 7.72 0.02 . 1 . . . . 135 SER H . 25860 1 614 . 1 1 135 135 SER C C 13 173 0.1 . 1 . . . . 135 SER C . 25860 1 615 . 1 1 135 135 SER CA C 13 58.13 0.1 . 1 . . . . 135 SER CA . 25860 1 616 . 1 1 135 135 SER CB C 13 64.92 0.1 . 1 . . . . 135 SER CB . 25860 1 617 . 1 1 135 135 SER N N 15 108.2 0.1 . 1 . . . . 135 SER N . 25860 1 618 . 1 1 136 136 SER H H 1 8.315 0.02 . 1 . . . . 136 SER H . 25860 1 619 . 1 1 136 136 SER C C 13 174.1 0.1 . 1 . . . . 136 SER C . 25860 1 620 . 1 1 136 136 SER CA C 13 57.47 0.1 . 1 . . . . 136 SER CA . 25860 1 621 . 1 1 136 136 SER CB C 13 63.92 0.1 . 1 . . . . 136 SER CB . 25860 1 622 . 1 1 136 136 SER N N 15 117.2 0.1 . 1 . . . . 136 SER N . 25860 1 623 . 1 1 137 137 VAL H H 1 8.903 0.02 . 1 . . . . 137 VAL H . 25860 1 624 . 1 1 137 137 VAL C C 13 175 0.1 . 1 . . . . 137 VAL C . 25860 1 625 . 1 1 137 137 VAL CA C 13 61.37 0.1 . 1 . . . . 137 VAL CA . 25860 1 626 . 1 1 137 137 VAL CB C 13 36.23 0.1 . 1 . . . . 137 VAL CB . 25860 1 627 . 1 1 137 137 VAL N N 15 127.4 0.1 . 1 . . . . 137 VAL N . 25860 1 628 . 1 1 138 138 GLU H H 1 8.785 0.02 . 1 . . . . 138 GLU H . 25860 1 629 . 1 1 138 138 GLU C C 13 177.5 0.1 . 1 . . . . 138 GLU C . 25860 1 630 . 1 1 138 138 GLU CA C 13 57.13 0.1 . 1 . . . . 138 GLU CA . 25860 1 631 . 1 1 138 138 GLU CB C 13 30.54 0.1 . 1 . . . . 138 GLU CB . 25860 1 632 . 1 1 138 138 GLU N N 15 127.9 0.1 . 1 . . . . 138 GLU N . 25860 1 633 . 1 1 139 139 GLY H H 1 8.595 0.02 . 1 . . . . 139 GLY H . 25860 1 634 . 1 1 139 139 GLY C C 13 173.8 0.1 . 1 . . . . 139 GLY C . 25860 1 635 . 1 1 139 139 GLY CA C 13 44.7 0.1 . 1 . . . . 139 GLY CA . 25860 1 636 . 1 1 139 139 GLY N N 15 114.3 0.1 . 1 . . . . 139 GLY N . 25860 1 637 . 1 1 140 140 LYS H H 1 8.309 0.02 . 1 . . . . 140 LYS H . 25860 1 638 . 1 1 140 140 LYS C C 13 176 0.1 . 1 . . . . 140 LYS C . 25860 1 639 . 1 1 140 140 LYS CA C 13 56 0.1 . 1 . . . . 140 LYS CA . 25860 1 640 . 1 1 140 140 LYS CB C 13 33.17 0.1 . 1 . . . . 140 LYS CB . 25860 1 641 . 1 1 140 140 LYS N N 15 125.1 0.1 . 1 . . . . 140 LYS N . 25860 1 642 . 1 1 141 141 LEU H H 1 8.249 0.02 . 1 . . . . 141 LEU H . 25860 1 643 . 1 1 141 141 LEU CA C 13 53.98 0.1 . 1 . . . . 141 LEU CA . 25860 1 644 . 1 1 141 141 LEU CB C 13 42.15 0.1 . 1 . . . . 141 LEU CB . 25860 1 645 . 1 1 141 141 LEU N N 15 123.6 0.1 . 1 . . . . 141 LEU N . 25860 1 646 . 1 1 142 142 ASP C C 13 178.6 0.1 . 1 . . . . 142 ASP C . 25860 1 647 . 1 1 142 142 ASP CA C 13 59.12 0.1 . 1 . . . . 142 ASP CA . 25860 1 648 . 1 1 142 142 ASP CB C 13 38.79 0.1 . 1 . . . . 142 ASP CB . 25860 1 649 . 1 1 143 143 GLU H H 1 8.896 0.02 . 1 . . . . 143 GLU H . 25860 1 650 . 1 1 143 143 GLU C C 13 177.9 0.1 . 1 . . . . 143 GLU C . 25860 1 651 . 1 1 143 143 GLU CA C 13 59.68 0.1 . 1 . . . . 143 GLU CA . 25860 1 652 . 1 1 143 143 GLU CB C 13 29.54 0.1 . 1 . . . . 143 GLU CB . 25860 1 653 . 1 1 143 143 GLU N N 15 116 0.1 . 1 . . . . 143 GLU N . 25860 1 654 . 1 1 144 144 LYS H H 1 7.947 0.02 . 1 . . . . 144 LYS H . 25860 1 655 . 1 1 144 144 LYS C C 13 176.2 0.1 . 1 . . . . 144 LYS C . 25860 1 656 . 1 1 144 144 LYS CA C 13 55.87 0.1 . 1 . . . . 144 LYS CA . 25860 1 657 . 1 1 144 144 LYS CB C 13 34.45 0.1 . 1 . . . . 144 LYS CB . 25860 1 658 . 1 1 144 144 LYS N N 15 114.8 0.1 . 1 . . . . 144 LYS N . 25860 1 659 . 1 1 145 145 ASN H H 1 7.923 0.02 . 1 . . . . 145 ASN H . 25860 1 660 . 1 1 145 145 ASN C C 13 174.1 0.1 . 1 . . . . 145 ASN C . 25860 1 661 . 1 1 145 145 ASN CA C 13 52.73 0.1 . 1 . . . . 145 ASN CA . 25860 1 662 . 1 1 145 145 ASN CB C 13 41.33 0.1 . 1 . . . . 145 ASN CB . 25860 1 663 . 1 1 145 145 ASN N N 15 121.2 0.1 . 1 . . . . 145 ASN N . 25860 1 664 . 1 1 146 146 THR H H 1 8.608 0.02 . 1 . . . . 146 THR H . 25860 1 665 . 1 1 146 146 THR C C 13 174.5 0.1 . 1 . . . . 146 THR C . 25860 1 666 . 1 1 146 146 THR CA C 13 62.19 0.1 . 1 . . . . 146 THR CA . 25860 1 667 . 1 1 146 146 THR CB C 13 69.83 0.1 . 1 . . . . 146 THR CB . 25860 1 668 . 1 1 146 146 THR N N 15 108.4 0.1 . 1 . . . . 146 THR N . 25860 1 669 . 1 1 147 147 ILE H H 1 6.723 0.02 . 1 . . . . 147 ILE H . 25860 1 670 . 1 1 147 147 ILE CA C 13 57.68 0.1 . 1 . . . . 147 ILE CA . 25860 1 671 . 1 1 147 147 ILE CB C 13 42 0.1 . 1 . . . . 147 ILE CB . 25860 1 672 . 1 1 147 147 ILE N N 15 122.3 0.1 . 1 . . . . 147 ILE N . 25860 1 673 . 1 1 148 148 PRO C C 13 174.1 0.1 . 1 . . . . 148 PRO C . 25860 1 674 . 1 1 148 148 PRO CA C 13 63.37 0.1 . 1 . . . . 148 PRO CA . 25860 1 675 . 1 1 148 148 PRO CB C 13 31.26 0.1 . 1 . . . . 148 PRO CB . 25860 1 676 . 1 1 149 149 HIS H H 1 8.161 0.02 . 1 . . . . 149 HIS H . 25860 1 677 . 1 1 149 149 HIS C C 13 173.2 0.1 . 1 . . . . 149 HIS C . 25860 1 678 . 1 1 149 149 HIS CA C 13 54.77 0.1 . 1 . . . . 149 HIS CA . 25860 1 679 . 1 1 149 149 HIS CB C 13 30.58 0.1 . 1 . . . . 149 HIS CB . 25860 1 680 . 1 1 149 149 HIS N N 15 117.5 0.1 . 1 . . . . 149 HIS N . 25860 1 681 . 1 1 150 150 THR H H 1 8.201 0.02 . 1 . . . . 150 THR H . 25860 1 682 . 1 1 150 150 THR C C 13 172.7 0.1 . 1 . . . . 150 THR C . 25860 1 683 . 1 1 150 150 THR CA C 13 61.72 0.1 . 1 . . . . 150 THR CA . 25860 1 684 . 1 1 150 150 THR CB C 13 72.48 0.1 . 1 . . . . 150 THR CB . 25860 1 685 . 1 1 150 150 THR N N 15 116.2 0.1 . 1 . . . . 150 THR N . 25860 1 686 . 1 1 151 151 PHE H H 1 9.236 0.02 . 1 . . . . 151 PHE H . 25860 1 687 . 1 1 151 151 PHE C C 13 176.4 0.1 . 1 . . . . 151 PHE C . 25860 1 688 . 1 1 151 151 PHE CA C 13 57.23 0.1 . 1 . . . . 151 PHE CA . 25860 1 689 . 1 1 151 151 PHE CB C 13 39.17 0.1 . 1 . . . . 151 PHE CB . 25860 1 690 . 1 1 151 151 PHE N N 15 123.9 0.1 . 1 . . . . 151 PHE N . 25860 1 691 . 1 1 152 152 LEU H H 1 10.12 0.02 . 1 . . . . 152 LEU H . 25860 1 692 . 1 1 152 152 LEU C C 13 177.3 0.1 . 1 . . . . 152 LEU C . 25860 1 693 . 1 1 152 152 LEU CA C 13 54.03 0.1 . 1 . . . . 152 LEU CA . 25860 1 694 . 1 1 152 152 LEU CB C 13 46.67 0.1 . 1 . . . . 152 LEU CB . 25860 1 695 . 1 1 152 152 LEU N N 15 127.4 0.1 . 1 . . . . 152 LEU N . 25860 1 696 . 1 1 153 153 HIS H H 1 8.567 0.02 . 1 . . . . 153 HIS H . 25860 1 697 . 1 1 153 153 HIS CA C 13 53.71 0.1 . 1 . . . . 153 HIS CA . 25860 1 698 . 1 1 153 153 HIS CB C 13 33.81 0.1 . 1 . . . . 153 HIS CB . 25860 1 699 . 1 1 153 153 HIS N N 15 124.1 0.1 . 1 . . . . 153 HIS N . 25860 1 700 . 1 1 154 154 LEU H H 1 9.512 0.02 . 1 . . . . 154 LEU H . 25860 1 701 . 1 1 154 154 LEU C C 13 175.8 0.1 . 1 . . . . 154 LEU C . 25860 1 702 . 1 1 154 154 LEU CA C 13 53.27 0.1 . 1 . . . . 154 LEU CA . 25860 1 703 . 1 1 154 154 LEU CB C 13 44.9 0.1 . 1 . . . . 154 LEU CB . 25860 1 704 . 1 1 154 154 LEU N N 15 128.7 0.1 . 1 . . . . 154 LEU N . 25860 1 705 . 1 1 155 155 ILE H H 1 9.318 0.02 . 1 . . . . 155 ILE H . 25860 1 706 . 1 1 155 155 ILE C C 13 176.4 0.1 . 1 . . . . 155 ILE C . 25860 1 707 . 1 1 155 155 ILE CA C 13 59.95 0.1 . 1 . . . . 155 ILE CA . 25860 1 708 . 1 1 155 155 ILE CB C 13 40.74 0.1 . 1 . . . . 155 ILE CB . 25860 1 709 . 1 1 155 155 ILE N N 15 119 0.1 . 1 . . . . 155 ILE N . 25860 1 710 . 1 1 156 156 ARG H H 1 8.145 0.02 . 1 . . . . 156 ARG H . 25860 1 711 . 1 1 156 156 ARG C C 13 177.3 0.1 . 1 . . . . 156 ARG C . 25860 1 712 . 1 1 156 156 ARG CA C 13 57.96 0.1 . 1 . . . . 156 ARG CA . 25860 1 713 . 1 1 156 156 ARG CB C 13 29.76 0.1 . 1 . . . . 156 ARG CB . 25860 1 714 . 1 1 156 156 ARG N N 15 127.7 0.1 . 1 . . . . 156 ARG N . 25860 1 715 . 1 1 157 157 LYS H H 1 7.835 0.02 . 1 . . . . 157 LYS H . 25860 1 716 . 1 1 157 157 LYS C C 13 175.9 0.1 . 1 . . . . 157 LYS C . 25860 1 717 . 1 1 157 157 LYS CA C 13 57.35 0.1 . 1 . . . . 157 LYS CA . 25860 1 718 . 1 1 157 157 LYS CB C 13 32.94 0.1 . 1 . . . . 157 LYS CB . 25860 1 719 . 1 1 157 157 LYS N N 15 126.5 0.1 . 1 . . . . 157 LYS N . 25860 1 720 . 1 1 158 158 LYS H H 1 8.002 0.02 . 1 . . . . 158 LYS H . 25860 1 721 . 1 1 158 158 LYS CA C 13 57.72 0.1 . 1 . . . . 158 LYS CA . 25860 1 722 . 1 1 158 158 LYS CB C 13 34.01 0.1 . 1 . . . . 158 LYS CB . 25860 1 723 . 1 1 158 158 LYS N N 15 129.2 0.1 . 1 . . . . 158 LYS N . 25860 1 stop_ save_