data_50576 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50576 _Entry.Title ; NfsB + nicotinate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-18 _Entry.Accession_date 2020-11-18 _Entry.Last_release_date 2020-11-18 _Entry.Original_release_date 2020-11-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '15N and 1H shifts of E. coli NfsB in the presence of nicotinate' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Eva Hyde . I. . 0000-0003-3440-2799 50576 2 Alex Chau . K.-.W. . . 50576 3 Lorna Smith . J. . 0000-0001-5040-9267 50576 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50576 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 199 50576 '1H chemical shifts' 199 50576 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-05-26 2020-11-18 update BMRB 'update entry citation' 50576 1 . . 2021-01-25 2020-11-18 original author 'original release' 50576 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50476 'Chemical shifts of free protein' 50576 PDB 1ICR 'Crystal structure of complex' 50576 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50576 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33423170 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone assignment of E. coli NfsB and the effects of addition of the cofactor analogue nicotinic acid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 1 _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 143 _Citation.Page_last 151 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eva Hyde . I. . . 50576 1 2 Alex Chau . K.W. . . 50576 1 3 Lorna Smith . J. . . 50576 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Nitroreductase, Flavoprotein, Nicotinic acid, Titration' 50576 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50576 _Assembly.ID 1 _Assembly.Name 'NfsB dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands 4 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 48000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Protein dimer with FMN cofactor bound, and nicotinate ligand bound' _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 'E. coli NfsB, chain 1' 1 $entity_1 . . yes native yes yes . . . 50576 1 2 'E. coli NfsB, chain 2' 1 $entity_1 . . yes native yes yes . . . 50576 1 3 'NIO, 1' 2 $entity_NIO . . no native yes yes . . . 50576 1 4 'NIO, 2' 2 $entity_NIO . . no native yes yes . . . 50576 1 5 'FMN, 1' 3 $entity_FMN . . no native no no . . . 50576 1 6 'FMN, 2' 3 $entity_FMN . . no native no no . . . 50576 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ICR . . 'X-ray crystallography' 1.70 'Structure of complex' . 50576 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 50576 1 2 1 3 'Fast exchange' 50576 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Nicotinate is an inhibitor of the reaction, as an NADH mimic' 50576 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50576 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDIISVALKRHSTKAFDASK KLTPEQAEQIKTLLQYSPSS TNSQPWHFIVASTEEGKARV AKSAAGNYVFNERKMLDASH VVVFCAKTAMDDVWLKLVVD QEDADGRFATPEAKAANDKG RKFFADMHRKDLHDDAEWMA KQVYLNVGNFLLGVAALGLD AVPIEGFDAAILDAEFGLKE KGYTSLVVVPVGHHSVEDFN ATLPKSRLPQNITLTEV ; _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 217 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 1 yes UNP P38489 . NFSB_ECOLI . . . . . . . . . . . . . . 50576 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Redox. Uses NADH and NADPH to reduce quinones and nitroaromatics' 50576 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50576 1 2 . ASP . 50576 1 3 . ILE . 50576 1 4 . ILE . 50576 1 5 . SER . 50576 1 6 . VAL . 50576 1 7 . ALA . 50576 1 8 . LEU . 50576 1 9 . LYS . 50576 1 10 . ARG . 50576 1 11 . HIS . 50576 1 12 . SER . 50576 1 13 . THR . 50576 1 14 . LYS . 50576 1 15 . ALA . 50576 1 16 . PHE . 50576 1 17 . ASP . 50576 1 18 . ALA . 50576 1 19 . SER . 50576 1 20 . LYS . 50576 1 21 . LYS . 50576 1 22 . LEU . 50576 1 23 . THR . 50576 1 24 . PRO . 50576 1 25 . GLU . 50576 1 26 . GLN . 50576 1 27 . ALA . 50576 1 28 . GLU . 50576 1 29 . GLN . 50576 1 30 . ILE . 50576 1 31 . LYS . 50576 1 32 . THR . 50576 1 33 . LEU . 50576 1 34 . LEU . 50576 1 35 . GLN . 50576 1 36 . TYR . 50576 1 37 . SER . 50576 1 38 . PRO . 50576 1 39 . SER . 50576 1 40 . SER . 50576 1 41 . THR . 50576 1 42 . ASN . 50576 1 43 . SER . 50576 1 44 . GLN . 50576 1 45 . PRO . 50576 1 46 . TRP . 50576 1 47 . HIS . 50576 1 48 . PHE . 50576 1 49 . ILE . 50576 1 50 . VAL . 50576 1 51 . ALA . 50576 1 52 . SER . 50576 1 53 . THR . 50576 1 54 . GLU . 50576 1 55 . GLU . 50576 1 56 . GLY . 50576 1 57 . LYS . 50576 1 58 . ALA . 50576 1 59 . ARG . 50576 1 60 . VAL . 50576 1 61 . ALA . 50576 1 62 . LYS . 50576 1 63 . SER . 50576 1 64 . ALA . 50576 1 65 . ALA . 50576 1 66 . GLY . 50576 1 67 . ASN . 50576 1 68 . TYR . 50576 1 69 . VAL . 50576 1 70 . PHE . 50576 1 71 . ASN . 50576 1 72 . GLU . 50576 1 73 . ARG . 50576 1 74 . LYS . 50576 1 75 . MET . 50576 1 76 . LEU . 50576 1 77 . ASP . 50576 1 78 . ALA . 50576 1 79 . SER . 50576 1 80 . HIS . 50576 1 81 . VAL . 50576 1 82 . VAL . 50576 1 83 . VAL . 50576 1 84 . PHE . 50576 1 85 . CYS . 50576 1 86 . ALA . 50576 1 87 . LYS . 50576 1 88 . THR . 50576 1 89 . ALA . 50576 1 90 . MET . 50576 1 91 . ASP . 50576 1 92 . ASP . 50576 1 93 . VAL . 50576 1 94 . TRP . 50576 1 95 . LEU . 50576 1 96 . LYS . 50576 1 97 . LEU . 50576 1 98 . VAL . 50576 1 99 . VAL . 50576 1 100 . ASP . 50576 1 101 . GLN . 50576 1 102 . GLU . 50576 1 103 . ASP . 50576 1 104 . ALA . 50576 1 105 . ASP . 50576 1 106 . GLY . 50576 1 107 . ARG . 50576 1 108 . PHE . 50576 1 109 . ALA . 50576 1 110 . THR . 50576 1 111 . PRO . 50576 1 112 . GLU . 50576 1 113 . ALA . 50576 1 114 . LYS . 50576 1 115 . ALA . 50576 1 116 . ALA . 50576 1 117 . ASN . 50576 1 118 . ASP . 50576 1 119 . LYS . 50576 1 120 . GLY . 50576 1 121 . ARG . 50576 1 122 . LYS . 50576 1 123 . PHE . 50576 1 124 . PHE . 50576 1 125 . ALA . 50576 1 126 . ASP . 50576 1 127 . MET . 50576 1 128 . HIS . 50576 1 129 . ARG . 50576 1 130 . LYS . 50576 1 131 . ASP . 50576 1 132 . LEU . 50576 1 133 . HIS . 50576 1 134 . ASP . 50576 1 135 . ASP . 50576 1 136 . ALA . 50576 1 137 . GLU . 50576 1 138 . TRP . 50576 1 139 . MET . 50576 1 140 . ALA . 50576 1 141 . LYS . 50576 1 142 . GLN . 50576 1 143 . VAL . 50576 1 144 . TYR . 50576 1 145 . LEU . 50576 1 146 . ASN . 50576 1 147 . VAL . 50576 1 148 . GLY . 50576 1 149 . ASN . 50576 1 150 . PHE . 50576 1 151 . LEU . 50576 1 152 . LEU . 50576 1 153 . GLY . 50576 1 154 . VAL . 50576 1 155 . ALA . 50576 1 156 . ALA . 50576 1 157 . LEU . 50576 1 158 . GLY . 50576 1 159 . LEU . 50576 1 160 . ASP . 50576 1 161 . ALA . 50576 1 162 . VAL . 50576 1 163 . PRO . 50576 1 164 . ILE . 50576 1 165 . GLU . 50576 1 166 . GLY . 50576 1 167 . PHE . 50576 1 168 . ASP . 50576 1 169 . ALA . 50576 1 170 . ALA . 50576 1 171 . ILE . 50576 1 172 . LEU . 50576 1 173 . ASP . 50576 1 174 . ALA . 50576 1 175 . GLU . 50576 1 176 . PHE . 50576 1 177 . GLY . 50576 1 178 . LEU . 50576 1 179 . LYS . 50576 1 180 . GLU . 50576 1 181 . LYS . 50576 1 182 . GLY . 50576 1 183 . TYR . 50576 1 184 . THR . 50576 1 185 . SER . 50576 1 186 . LEU . 50576 1 187 . VAL . 50576 1 188 . VAL . 50576 1 189 . VAL . 50576 1 190 . PRO . 50576 1 191 . VAL . 50576 1 192 . GLY . 50576 1 193 . HIS . 50576 1 194 . HIS . 50576 1 195 . SER . 50576 1 196 . VAL . 50576 1 197 . GLU . 50576 1 198 . ASP . 50576 1 199 . PHE . 50576 1 200 . ASN . 50576 1 201 . ALA . 50576 1 202 . THR . 50576 1 203 . LEU . 50576 1 204 . PRO . 50576 1 205 . LYS . 50576 1 206 . SER . 50576 1 207 . ARG . 50576 1 208 . LEU . 50576 1 209 . PRO . 50576 1 210 . GLN . 50576 1 211 . ASN . 50576 1 212 . ILE . 50576 1 213 . THR . 50576 1 214 . LEU . 50576 1 215 . THR . 50576 1 216 . GLU . 50576 1 217 . VAL . 50576 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50576 1 . ASP 2 2 50576 1 . ILE 3 3 50576 1 . ILE 4 4 50576 1 . SER 5 5 50576 1 . VAL 6 6 50576 1 . ALA 7 7 50576 1 . LEU 8 8 50576 1 . LYS 9 9 50576 1 . ARG 10 10 50576 1 . HIS 11 11 50576 1 . SER 12 12 50576 1 . THR 13 13 50576 1 . LYS 14 14 50576 1 . ALA 15 15 50576 1 . PHE 16 16 50576 1 . ASP 17 17 50576 1 . ALA 18 18 50576 1 . SER 19 19 50576 1 . LYS 20 20 50576 1 . LYS 21 21 50576 1 . LEU 22 22 50576 1 . THR 23 23 50576 1 . PRO 24 24 50576 1 . GLU 25 25 50576 1 . GLN 26 26 50576 1 . ALA 27 27 50576 1 . GLU 28 28 50576 1 . GLN 29 29 50576 1 . ILE 30 30 50576 1 . LYS 31 31 50576 1 . THR 32 32 50576 1 . LEU 33 33 50576 1 . LEU 34 34 50576 1 . GLN 35 35 50576 1 . TYR 36 36 50576 1 . SER 37 37 50576 1 . PRO 38 38 50576 1 . SER 39 39 50576 1 . SER 40 40 50576 1 . THR 41 41 50576 1 . ASN 42 42 50576 1 . SER 43 43 50576 1 . GLN 44 44 50576 1 . PRO 45 45 50576 1 . TRP 46 46 50576 1 . HIS 47 47 50576 1 . PHE 48 48 50576 1 . ILE 49 49 50576 1 . VAL 50 50 50576 1 . ALA 51 51 50576 1 . SER 52 52 50576 1 . THR 53 53 50576 1 . GLU 54 54 50576 1 . GLU 55 55 50576 1 . GLY 56 56 50576 1 . LYS 57 57 50576 1 . ALA 58 58 50576 1 . ARG 59 59 50576 1 . VAL 60 60 50576 1 . ALA 61 61 50576 1 . LYS 62 62 50576 1 . SER 63 63 50576 1 . ALA 64 64 50576 1 . ALA 65 65 50576 1 . GLY 66 66 50576 1 . ASN 67 67 50576 1 . TYR 68 68 50576 1 . VAL 69 69 50576 1 . PHE 70 70 50576 1 . ASN 71 71 50576 1 . GLU 72 72 50576 1 . ARG 73 73 50576 1 . LYS 74 74 50576 1 . MET 75 75 50576 1 . LEU 76 76 50576 1 . ASP 77 77 50576 1 . ALA 78 78 50576 1 . SER 79 79 50576 1 . HIS 80 80 50576 1 . VAL 81 81 50576 1 . VAL 82 82 50576 1 . VAL 83 83 50576 1 . PHE 84 84 50576 1 . CYS 85 85 50576 1 . ALA 86 86 50576 1 . LYS 87 87 50576 1 . THR 88 88 50576 1 . ALA 89 89 50576 1 . MET 90 90 50576 1 . ASP 91 91 50576 1 . ASP 92 92 50576 1 . VAL 93 93 50576 1 . TRP 94 94 50576 1 . LEU 95 95 50576 1 . LYS 96 96 50576 1 . LEU 97 97 50576 1 . VAL 98 98 50576 1 . VAL 99 99 50576 1 . ASP 100 100 50576 1 . GLN 101 101 50576 1 . GLU 102 102 50576 1 . ASP 103 103 50576 1 . ALA 104 104 50576 1 . ASP 105 105 50576 1 . GLY 106 106 50576 1 . ARG 107 107 50576 1 . PHE 108 108 50576 1 . ALA 109 109 50576 1 . THR 110 110 50576 1 . PRO 111 111 50576 1 . GLU 112 112 50576 1 . ALA 113 113 50576 1 . LYS 114 114 50576 1 . ALA 115 115 50576 1 . ALA 116 116 50576 1 . ASN 117 117 50576 1 . ASP 118 118 50576 1 . LYS 119 119 50576 1 . GLY 120 120 50576 1 . ARG 121 121 50576 1 . LYS 122 122 50576 1 . PHE 123 123 50576 1 . PHE 124 124 50576 1 . ALA 125 125 50576 1 . ASP 126 126 50576 1 . MET 127 127 50576 1 . HIS 128 128 50576 1 . ARG 129 129 50576 1 . LYS 130 130 50576 1 . ASP 131 131 50576 1 . LEU 132 132 50576 1 . HIS 133 133 50576 1 . ASP 134 134 50576 1 . ASP 135 135 50576 1 . ALA 136 136 50576 1 . GLU 137 137 50576 1 . TRP 138 138 50576 1 . MET 139 139 50576 1 . ALA 140 140 50576 1 . LYS 141 141 50576 1 . GLN 142 142 50576 1 . VAL 143 143 50576 1 . TYR 144 144 50576 1 . LEU 145 145 50576 1 . ASN 146 146 50576 1 . VAL 147 147 50576 1 . GLY 148 148 50576 1 . ASN 149 149 50576 1 . PHE 150 150 50576 1 . LEU 151 151 50576 1 . LEU 152 152 50576 1 . GLY 153 153 50576 1 . VAL 154 154 50576 1 . ALA 155 155 50576 1 . ALA 156 156 50576 1 . LEU 157 157 50576 1 . GLY 158 158 50576 1 . LEU 159 159 50576 1 . ASP 160 160 50576 1 . ALA 161 161 50576 1 . VAL 162 162 50576 1 . PRO 163 163 50576 1 . ILE 164 164 50576 1 . GLU 165 165 50576 1 . GLY 166 166 50576 1 . PHE 167 167 50576 1 . ASP 168 168 50576 1 . ALA 169 169 50576 1 . ALA 170 170 50576 1 . ILE 171 171 50576 1 . LEU 172 172 50576 1 . ASP 173 173 50576 1 . ALA 174 174 50576 1 . GLU 175 175 50576 1 . PHE 176 176 50576 1 . GLY 177 177 50576 1 . LEU 178 178 50576 1 . LYS 179 179 50576 1 . GLU 180 180 50576 1 . LYS 181 181 50576 1 . GLY 182 182 50576 1 . TYR 183 183 50576 1 . THR 184 184 50576 1 . SER 185 185 50576 1 . LEU 186 186 50576 1 . VAL 187 187 50576 1 . VAL 188 188 50576 1 . VAL 189 189 50576 1 . PRO 190 190 50576 1 . VAL 191 191 50576 1 . GLY 192 192 50576 1 . HIS 193 193 50576 1 . HIS 194 194 50576 1 . SER 195 195 50576 1 . VAL 196 196 50576 1 . GLU 197 197 50576 1 . ASP 198 198 50576 1 . PHE 199 199 50576 1 . ASN 200 200 50576 1 . ALA 201 201 50576 1 . THR 202 202 50576 1 . LEU 203 203 50576 1 . PRO 204 204 50576 1 . LYS 205 205 50576 1 . SER 206 206 50576 1 . ARG 207 207 50576 1 . LEU 208 208 50576 1 . PRO 209 209 50576 1 . GLN 210 210 50576 1 . ASN 211 211 50576 1 . ILE 212 212 50576 1 . THR 213 213 50576 1 . LEU 214 214 50576 1 . THR 215 215 50576 1 . GLU 216 216 50576 1 . VAL 217 217 50576 1 stop_ save_ save_entity_NIO _Entity.Sf_category entity _Entity.Sf_framecode entity_NIO _Entity.Entry_ID 50576 _Entity.ID 2 _Entity.BMRB_code NIO _Entity.Name entity_NIO _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 NIO _Entity.Nonpolymer_comp_label $chem_comp_NIO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _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 123.109 _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 'NICOTINIC ACID' BMRB 50576 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NICOTINIC ACID' BMRB 50576 2 NIO 'Three letter code' 50576 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 NIO $chem_comp_NIO 50576 2 stop_ save_ save_entity_FMN _Entity.Sf_category entity _Entity.Sf_framecode entity_FMN _Entity.Entry_ID 50576 _Entity.ID 3 _Entity.BMRB_code FMN _Entity.Name entity_FMN _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 FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _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 456.344 _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 'FLAVIN MONONUCLEOTIDE' BMRB 50576 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN MONONUCLEOTIDE' BMRB 50576 3 FMN 'Three letter code' 50576 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 FMN $chem_comp_FMN 50576 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50576 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli DH5a . . . . . . . . . . nfsB . 50576 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50576 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DH5a BL21 . plasmid . . pET11c-NfsB . . . 50576 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NIO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NIO _Chem_comp.Entry_ID 50576 _Chem_comp.ID NIO _Chem_comp.Provenance PDB _Chem_comp.Name 'NICOTINIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NIO _Chem_comp.PDB_code NIO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NIO _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H5 N O2' _Chem_comp.Formula_weight 123.109 _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 1D0V _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 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) InChI InChI 1.03 50576 NIO O=C(O)c1cccnc1 SMILES ACDLabs 10.04 50576 NIO OC(=O)c1cccnc1 SMILES CACTVS 3.341 50576 NIO OC(=O)c1cccnc1 SMILES_CANONICAL CACTVS 3.341 50576 NIO PVNIIMVLHYAWGP-UHFFFAOYSA-N InChIKey InChI 1.03 50576 NIO c1cc(cnc1)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 50576 NIO c1cc(cnc1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50576 NIO 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 'pyridine-3-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 50576 NIO 'pyridine-3-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50576 NIO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 Y N . . . . 54.272 . 40.203 . 8.275 . 1.206 -0.001 -1.822 1 . 50576 NIO C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 53.052 . 39.721 . 8.476 . 1.174 0.004 -0.505 2 . 50576 NIO C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 52.044 . 39.925 . 7.507 . -0.044 -0.000 0.174 3 . 50576 NIO C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 52.356 . 40.591 . 6.295 . -1.233 0.000 -0.567 4 . 50576 NIO C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 53.652 . 41.024 . 6.122 . -1.144 0.000 -1.947 5 . 50576 NIO C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 54.588 . 40.820 . 7.140 . 0.103 -0.000 -2.546 6 . 50576 NIO C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 50.675 . 39.411 . 7.731 . -0.081 -0.000 1.651 7 . 50576 NIO O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 49.793 . 39.599 . 6.835 . -1.147 0.000 2.232 8 . 50576 NIO O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 50.380 . 38.777 . 8.803 . 1.068 -0.001 2.353 9 . 50576 NIO H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 52.881 . 39.169 . 9.416 . 2.098 0.003 0.052 10 . 50576 NIO H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 51.607 . 40.768 . 5.504 . -2.193 0.000 -0.074 11 . 50576 NIO H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 53.936 . 41.526 . 5.182 . -2.039 0.000 -2.552 12 . 50576 NIO H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 55.631 . 41.164 . 7.042 . 0.175 -0.000 -3.623 13 . 50576 NIO HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 49.500 . 38.446 . 8.946 . 1.045 -0.001 3.319 14 . 50576 NIO 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 N C1 Y N 1 . 50576 NIO 2 . SING N C5 Y N 2 . 50576 NIO 3 . SING C1 C2 Y N 3 . 50576 NIO 4 . SING C1 H1 N N 4 . 50576 NIO 5 . DOUB C2 C3 Y N 5 . 50576 NIO 6 . SING C2 C6 N N 6 . 50576 NIO 7 . SING C3 C4 Y N 7 . 50576 NIO 8 . SING C3 H3 N N 8 . 50576 NIO 9 . DOUB C4 C5 Y N 9 . 50576 NIO 10 . SING C4 H4 N N 10 . 50576 NIO 11 . SING C5 H5 N N 11 . 50576 NIO 12 . DOUB C6 O1 N N 12 . 50576 NIO 13 . SING C6 O2 N N 13 . 50576 NIO 14 . SING O2 HO2 N N 14 . 50576 NIO stop_ save_ save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 50576 _Chem_comp.ID FMN _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FMN _Chem_comp.PDB_code FMN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FMN _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FLM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details Cofactor _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 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.385 50576 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.385 50576 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 50576 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50576 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 50576 FMN ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; InChI InChI 1.03 50576 FMN N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O SMILES ACDLabs 12.01 50576 FMN 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 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 12.01 50576 FMN '[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50576 FMN 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 33.864 . 7.225 . 13.583 . 2.118 -2.493 0.531 1 . 50576 FMN C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 33.031 . 6.319 . 13.062 . 2.713 -3.638 0.206 2 . 50576 FMN O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 33.185 . 5.133 . 13.215 . 2.122 -4.677 0.445 3 . 50576 FMN N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 31.974 . 6.721 . 12.176 . 3.921 -3.721 -0.368 4 . 50576 FMN C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 31.788 . 8.007 . 11.826 . 4.636 -2.610 -0.664 5 . 50576 FMN O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 30.899 . 8.358 . 11.037 . 5.732 -2.682 -1.185 6 . 50576 FMN C4A C4A C4A C4A . C . . N 0 . . . 1 N N . . . . 32.736 . 8.990 . 12.357 . 4.027 -1.305 -0.325 7 . 50576 FMN N5 N5 N5 N5 . N . . N 0 . . . 1 N N . . . . 32.559 . 10.279 . 12.130 . 4.631 -0.170 -0.566 8 . 50576 FMN C5A C5A C5A C5A . C . . N 0 . . . 1 Y N . . . . 33.345 . 11.186 . 12.722 . 4.051 0.995 -0.246 9 . 50576 FMN C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 33.122 . 12.607 . 12.487 . 4.718 2.206 -0.514 10 . 50576 FMN C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 33.814 . 13.518 . 13.226 . 4.131 3.392 -0.190 11 . 50576 FMN C7M C7M C7M C7M . C . . N 0 . . . 1 N N . . . . 33.489 . 15.018 . 13.122 . 4.850 4.683 -0.480 12 . 50576 FMN C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 34.893 . 13.117 . 14.090 . 2.874 3.423 0.405 13 . 50576 FMN C8M C8M C8M C8M . C . . N 0 . . . 1 N N . . . . 35.812 . 14.115 . 14.778 . 2.246 4.748 0.752 14 . 50576 FMN C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 35.153 . 11.792 . 14.273 . 2.197 2.255 0.678 15 . 50576 FMN C9A C9A C9A C9A . C . . N 0 . . . 1 Y N . . . . 34.382 . 10.809 . 13.674 . 2.774 1.029 0.359 16 . 50576 FMN N10 N10 N10 N10 . N . . N 0 . . . 1 N N . . . . 34.557 . 9.434 . 13.883 . 2.101 -0.144 0.631 17 . 50576 FMN C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 33.786 . 8.495 . 13.263 . 2.695 -1.325 0.304 18 . 50576 FMN C1' C1' C1' C1' . C . . N 0 . . . 1 N N . . . . 35.554 . 8.925 . 14.861 . 0.777 -0.119 1.258 19 . 50576 FMN C2' C2' C2' C2' . C . . S 0 . . . 1 N N . . . . 34.789 . 8.587 . 16.157 . -0.300 -0.060 0.173 20 . 50576 FMN O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 34.417 . 9.829 . 16.794 . -0.122 1.121 -0.611 21 . 50576 FMN C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 35.681 . 7.821 . 17.150 . -1.683 -0.035 0.827 22 . 50576 FMN O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 36.849 . 8.662 . 17.488 . -1.860 -1.217 1.611 23 . 50576 FMN C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 36.212 . 6.518 . 16.591 . -2.760 0.024 -0.258 24 . 50576 FMN O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 35.149 . 5.804 . 15.909 . -2.582 1.206 -1.042 25 . 50576 FMN C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 36.712 . 5.634 . 17.721 . -4.142 0.049 0.397 26 . 50576 FMN O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 35.604 . 5.252 . 18.579 . -5.149 -0.013 -0.615 27 . 50576 FMN P P P P . P . . N 0 . . . 1 N N . . . . 35.837 . 4.628 . 20.038 . -6.725 -0.007 -0.285 28 . 50576 FMN O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 36.585 . 5.692 . 20.802 . -7.053 1.180 0.536 29 . 50576 FMN O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 36.682 . 3.364 . 19.847 . -7.561 0.045 -1.660 30 . 50576 FMN O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 34.436 . 4.306 . 20.554 . -7.109 -1.344 0.526 31 . 50576 FMN HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 31.358 . 6.024 . 11.808 . 4.291 -4.593 -0.577 32 . 50576 FMN H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 32.417 . 12.933 . 11.737 . 5.695 2.195 -0.975 33 . 50576 FMN HM71 HM71 HM71 HM71 . H . . N 0 . . . 0 N N . . . . 32.733 . 15.283 . 13.876 . 4.585 5.031 -1.479 34 . 50576 FMN HM72 HM72 HM72 HM72 . H . . N 0 . . . 0 N N . . . . 34.403 . 15.604 . 13.297 . 4.560 5.434 0.255 35 . 50576 FMN HM73 HM73 HM73 HM73 . H . . N 0 . . . 0 N N . . . . 33.098 . 15.240 . 12.118 . 5.927 4.520 -0.427 36 . 50576 FMN HM81 HM81 HM81 HM81 . H . . N 0 . . . 0 N N . . . . 35.406 . 14.366 . 15.769 . 1.656 5.103 -0.093 37 . 50576 FMN HM82 HM82 HM82 HM82 . H . . N 0 . . . 0 N N . . . . 36.813 . 13.673 . 14.893 . 1.599 4.627 1.622 38 . 50576 FMN HM83 HM83 HM83 HM83 . H . . N 0 . . . 0 N N . . . . 35.883 . 15.028 . 14.169 . 3.028 5.473 0.979 39 . 50576 FMN H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 35.982 . 11.500 . 14.901 . 1.222 2.290 1.141 40 . 50576 FMN H1'1 H1'1 H1'1 H1'1 . H . . N 0 . . . 0 N N . . . . 36.043 . 8.023 . 14.466 . 0.642 -1.021 1.856 41 . 50576 FMN H1'2 H1'2 H1'2 H1'2 . H . . N 0 . . . 0 N N . . . . 36.313 . 9.696 . 15.061 . 0.695 0.758 1.899 42 . 50576 FMN H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 33.900 . 7.985 . 15.916 . -0.218 -0.938 -0.469 43 . 50576 FMN HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 33.943 . 9.644 . 17.597 . -0.183 1.942 -0.104 44 . 50576 FMN H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 35.100 . 7.613 . 18.061 . -1.765 0.842 1.469 45 . 50576 FMN HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 37.407 . 8.198 . 18.101 . -1.800 -2.038 1.104 46 . 50576 FMN H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 37.039 . 6.727 . 15.897 . -2.677 -0.853 -0.900 47 . 50576 FMN HO4' HO4' HO4' HO4' . H . . N 0 . . . 0 N N . . . . 35.488 . 4.988 . 15.561 . -2.642 2.027 -0.535 48 . 50576 FMN H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . 37.175 . 4.730 . 17.299 . -4.244 -0.807 1.064 49 . 50576 FMN H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . 37.458 . 6.185 . 18.312 . -4.257 0.971 0.967 50 . 50576 FMN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 37.533 . 3.487 . 20.251 . -8.520 0.051 -1.537 51 . 50576 FMN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . 34.244 . 4.849 . 21.309 . -6.921 -2.162 0.047 52 . 50576 FMN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 N N 1 . 50576 FMN 2 . DOUB N1 C10 N N 2 . 50576 FMN 3 . DOUB C2 O2 N N 3 . 50576 FMN 4 . SING C2 N3 N N 4 . 50576 FMN 5 . SING N3 C4 N N 5 . 50576 FMN 6 . SING N3 HN3 N N 6 . 50576 FMN 7 . DOUB C4 O4 N N 7 . 50576 FMN 8 . SING C4 C4A N N 8 . 50576 FMN 9 . DOUB C4A N5 N N 9 . 50576 FMN 10 . SING C4A C10 N N 10 . 50576 FMN 11 . SING N5 C5A N N 11 . 50576 FMN 12 . DOUB C5A C6 Y N 12 . 50576 FMN 13 . SING C5A C9A Y N 13 . 50576 FMN 14 . SING C6 C7 Y N 14 . 50576 FMN 15 . SING C6 H6 N N 15 . 50576 FMN 16 . SING C7 C7M N N 16 . 50576 FMN 17 . DOUB C7 C8 Y N 17 . 50576 FMN 18 . SING C7M HM71 N N 18 . 50576 FMN 19 . SING C7M HM72 N N 19 . 50576 FMN 20 . SING C7M HM73 N N 20 . 50576 FMN 21 . SING C8 C8M N N 21 . 50576 FMN 22 . SING C8 C9 Y N 22 . 50576 FMN 23 . SING C8M HM81 N N 23 . 50576 FMN 24 . SING C8M HM82 N N 24 . 50576 FMN 25 . SING C8M HM83 N N 25 . 50576 FMN 26 . DOUB C9 C9A Y N 26 . 50576 FMN 27 . SING C9 H9 N N 27 . 50576 FMN 28 . SING C9A N10 N N 28 . 50576 FMN 29 . SING N10 C10 N N 29 . 50576 FMN 30 . SING N10 C1' N N 30 . 50576 FMN 31 . SING C1' C2' N N 31 . 50576 FMN 32 . SING C1' H1'1 N N 32 . 50576 FMN 33 . SING C1' H1'2 N N 33 . 50576 FMN 34 . SING C2' O2' N N 34 . 50576 FMN 35 . SING C2' C3' N N 35 . 50576 FMN 36 . SING C2' H2' N N 36 . 50576 FMN 37 . SING O2' HO2' N N 37 . 50576 FMN 38 . SING C3' O3' N N 38 . 50576 FMN 39 . SING C3' C4' N N 39 . 50576 FMN 40 . SING C3' H3' N N 40 . 50576 FMN 41 . SING O3' HO3' N N 41 . 50576 FMN 42 . SING C4' O4' N N 42 . 50576 FMN 43 . SING C4' C5' N N 43 . 50576 FMN 44 . SING C4' H4' N N 44 . 50576 FMN 45 . SING O4' HO4' N N 45 . 50576 FMN 46 . SING C5' O5' N N 46 . 50576 FMN 47 . SING C5' H5'1 N N 47 . 50576 FMN 48 . SING C5' H5'2 N N 48 . 50576 FMN 49 . SING O5' P N N 49 . 50576 FMN 50 . DOUB P O1P N N 50 . 50576 FMN 51 . SING P O2P N N 51 . 50576 FMN 52 . SING P O3P N N 52 . 50576 FMN 53 . SING O2P HOP2 N N 53 . 50576 FMN 54 . SING O3P HOP3 N N 54 . 50576 FMN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50576 _Sample.ID 1 _Sample.Name 15N-NfsB _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labelled protein' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NfsB '[U-100% 15N]' . . 1 $entity_1 . . 0.53 . . mM . . . . 50576 1 2 'Nicotinic acid' 'natural abundance' . . 2 $entity_NIO . . 8.9 . 8.9 mM . . . . 50576 1 3 D2O [U-2H] . . . . . . 10 . . % . . . . 50576 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50576 1 5 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 50576 1 6 'sodium azide' 'natural abundance' . . . . . . 1 . . uM . . . . 50576 1 7 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 1 . . uM . . . . 50576 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 50576 _Sample_condition_list.ID 1 _Sample_condition_list.Name Titration _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.06 . M 50576 1 pH 7.0 . pH 50576 1 pressure 1 . atm 50576 1 temperature 308 . K 50576 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50576 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50576 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50576 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50576 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50576 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50576 _Experiment_list.ID 1 _Experiment_list.Details ; 2D 1H-15N HSQC: A series of 2D experiments with increasing nicotinic acid added. 1D 1H: A series of 1D experiments with increasing nicotinic acid added. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50576 1 2 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50576 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50576 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'ref 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.677 internal direct 1 . . . . . 50576 1 N 15 water protons . . . . ppm 4.677 internal indirect 0.101329118 . . . . . 50576 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50576 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name nic_NfsB _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _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 'variation in a series of spectra' _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' . . . 50576 1 2 '1D 1H' . . . 50576 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50576 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ILE H H 1 8.5337 0.01 . . . . . . . 3 I HN . 50576 1 2 . 1 . 1 3 3 ILE N N 15 122.0015 0.03 . . . . . . . 3 I N . 50576 1 3 . 1 . 1 4 4 ILE H H 1 7.7826 0.01 . . . . . . . 4 I HN . 50576 1 4 . 1 . 1 4 4 ILE N N 15 123.5966 0.03 . . . . . . . 4 I N . 50576 1 5 . 1 . 1 5 5 SER H H 1 7.6255 0.01 . . . . . . . 5 S HN . 50576 1 6 . 1 . 1 5 5 SER N N 15 115.3560 0.03 . . . . . . . 5 S N . 50576 1 7 . 1 . 1 6 6 VAL H H 1 7.2188 0.01 . . . . . . . 6 V HN . 50576 1 8 . 1 . 1 6 6 VAL N N 15 119.3775 0.03 . . . . . . . 6 V N . 50576 1 9 . 1 . 1 7 7 ALA H H 1 8.1316 0.01 . . . . . . . 7 A HN . 50576 1 10 . 1 . 1 7 7 ALA N N 15 123.2978 0.03 . . . . . . . 7 A N . 50576 1 11 . 1 . 1 8 8 LEU H H 1 7.8463 0.01 . . . . . . . 8 L HN . 50576 1 12 . 1 . 1 8 8 LEU N N 15 114.1731 0.03 . . . . . . . 8 L N . 50576 1 13 . 1 . 1 9 9 LYS H H 1 7.5031 0.01 . . . . . . . 9 K HN . 50576 1 14 . 1 . 1 9 9 LYS N N 15 117.3095 0.03 . . . . . . . 9 K N . 50576 1 15 . 1 . 1 10 10 ARG H H 1 7.9636 0.01 . . . . . . . 10 R HN . 50576 1 16 . 1 . 1 10 10 ARG N N 15 118.8055 0.03 . . . . . . . 10 R N . 50576 1 17 . 1 . 1 12 12 SER H H 1 10.0861 0.01 . . . . . . . 12 S HN . 50576 1 18 . 1 . 1 12 12 SER N N 15 121.2057 0.03 . . . . . . . 12 S N . 50576 1 19 . 1 . 1 13 13 THR H H 1 7.6004 0.01 . . . . . . . 13 T HN . 50576 1 20 . 1 . 1 13 13 THR N N 15 128.6375 0.03 . . . . . . . 13 T N . 50576 1 21 . 1 . 1 15 15 ALA H H 1 6.8300 0.01 . . . . . . . 15 A HN . 50576 1 22 . 1 . 1 15 15 ALA N N 15 119.8540 0.03 . . . . . . . 15 A N . 50576 1 23 . 1 . 1 16 16 PHE H H 1 9.2979 0.01 . . . . . . . 16 F HN . 50576 1 24 . 1 . 1 16 16 PHE N N 15 121.6501 0.03 . . . . . . . 16 F N . 50576 1 25 . 1 . 1 17 17 ASP H H 1 8.9571 0.01 . . . . . . . 17 D HN . 50576 1 26 . 1 . 1 17 17 ASP N N 15 119.3678 0.03 . . . . . . . 17 D N . 50576 1 27 . 1 . 1 18 18 ALA H H 1 8.8796 0.01 . . . . . . . 18 A HN . 50576 1 28 . 1 . 1 18 18 ALA N N 15 131.0358 0.03 . . . . . . . 18 A N . 50576 1 29 . 1 . 1 19 19 SER H H 1 8.7100 0.01 . . . . . . . 19 S HN . 50576 1 30 . 1 . 1 19 19 SER N N 15 112.0007 0.03 . . . . . . . 19 S N . 50576 1 31 . 1 . 1 20 20 LYS H H 1 7.3038 0.01 . . . . . . . 20 K HN . 50576 1 32 . 1 . 1 20 20 LYS N N 15 122.9156 0.03 . . . . . . . 20 K N . 50576 1 33 . 1 . 1 21 21 LYS H H 1 8.5005 0.01 . . . . . . . 21 K HN . 50576 1 34 . 1 . 1 21 21 LYS N N 15 123.0992 0.03 . . . . . . . 21 K N . 50576 1 35 . 1 . 1 22 22 LEU H H 1 8.6397 0.01 . . . . . . . 22 L HN . 50576 1 36 . 1 . 1 22 22 LEU N N 15 122.4356 0.03 . . . . . . . 22 L N . 50576 1 37 . 1 . 1 23 23 THR H H 1 8.6237 0.01 . . . . . . . 23 T HN . 50576 1 38 . 1 . 1 23 23 THR N N 15 113.5922 0.03 . . . . . . . 23 T N . 50576 1 39 . 1 . 1 25 25 GLU H H 1 8.3659 0.01 . . . . . . . 25 E HN . 50576 1 40 . 1 . 1 25 25 GLU N N 15 116.9536 0.03 . . . . . . . 25 E N . 50576 1 41 . 1 . 1 26 26 GLN H H 1 7.7329 0.01 . . . . . . . 26 Q HN . 50576 1 42 . 1 . 1 26 26 GLN N N 15 119.6880 0.03 . . . . . . . 26 Q N . 50576 1 43 . 1 . 1 27 27 ALA H H 1 8.2911 0.01 . . . . . . . 27 A HN . 50576 1 44 . 1 . 1 27 27 ALA N N 15 121.0098 0.03 . . . . . . . 27 A N . 50576 1 45 . 1 . 1 28 28 GLU H H 1 7.4447 0.01 . . . . . . . 28 E HN . 50576 1 46 . 1 . 1 28 28 GLU N N 15 115.4966 0.03 . . . . . . . 28 E N . 50576 1 47 . 1 . 1 29 29 GLN H H 1 8.0834 0.01 . . . . . . . 29 Q HN . 50576 1 48 . 1 . 1 29 29 GLN N N 15 120.3472 0.03 . . . . . . . 29 Q N . 50576 1 49 . 1 . 1 30 30 ILE H H 1 8.2019 0.01 . . . . . . . 30 I HN . 50576 1 50 . 1 . 1 30 30 ILE N N 15 112.8048 0.03 . . . . . . . 30 I N . 50576 1 51 . 1 . 1 31 31 LYS H H 1 6.9848 0.01 . . . . . . . 31 K HN . 50576 1 52 . 1 . 1 31 31 LYS N N 15 120.0026 0.03 . . . . . . . 31 K N . 50576 1 53 . 1 . 1 32 32 THR H H 1 7.8078 0.01 . . . . . . . 32 T HN . 50576 1 54 . 1 . 1 32 32 THR N N 15 116.7991 0.03 . . . . . . . 32 T N . 50576 1 55 . 1 . 1 33 33 LEU H H 1 7.6456 0.01 . . . . . . . 33 L HN . 50576 1 56 . 1 . 1 33 33 LEU N N 15 119.3111 0.03 . . . . . . . 33 L N . 50576 1 57 . 1 . 1 34 34 LEU H H 1 7.1327 0.01 . . . . . . . 34 L HN . 50576 1 58 . 1 . 1 34 34 LEU N N 15 119.8657 0.03 . . . . . . . 34 L N . 50576 1 59 . 1 . 1 35 35 GLN H H 1 7.2767 0.01 . . . . . . . 35 Q HN . 50576 1 60 . 1 . 1 35 35 GLN N N 15 114.5889 0.03 . . . . . . . 35 Q N . 50576 1 61 . 1 . 1 36 36 TYR H H 1 8.0377 0.01 . . . . . . . 36 Y HN . 50576 1 62 . 1 . 1 36 36 TYR N N 15 110.4156 0.03 . . . . . . . 36 Y N . 50576 1 63 . 1 . 1 37 37 SER H H 1 6.7289 0.01 . . . . . . . 37 S HN . 50576 1 64 . 1 . 1 37 37 SER N N 15 117.5110 0.03 . . . . . . . 37 S N . 50576 1 65 . 1 . 1 39 39 SER H H 1 6.9676 0.01 . . . . . . . 39 S HN . 50576 1 66 . 1 . 1 39 39 SER N N 15 105.6865 0.03 . . . . . . . 39 S N . 50576 1 67 . 1 . 1 40 40 SER H H 1 8.7900 0.01 . . . . . . . 40 S HN . 50576 1 68 . 1 . 1 40 40 SER N N 15 117.6857 0.03 . . . . . . . 40 S N . 50576 1 69 . 1 . 1 42 42 ASN H H 1 8.8689 0.01 . . . . . . . 42 N HN . 50576 1 70 . 1 . 1 42 42 ASN N N 15 120.2437 0.03 . . . . . . . 42 N N . 50576 1 71 . 1 . 1 43 43 SER H H 1 7.3056 0.01 . . . . . . . 43 S HN . 50576 1 72 . 1 . 1 43 43 SER N N 15 110.6106 0.03 . . . . . . . 43 S N . 50576 1 73 . 1 . 1 46 46 TRP H H 1 8.6708 0.01 . . . . . . . 46 W HN . 50576 1 74 . 1 . 1 46 46 TRP N N 15 118.0175 0.03 . . . . . . . 46 W N . 50576 1 75 . 1 . 1 47 47 HIS H H 1 7.9404 0.01 . . . . . . . 47 H HN . 50576 1 76 . 1 . 1 47 47 HIS N N 15 117.3869 0.03 . . . . . . . 47 H N . 50576 1 77 . 1 . 1 48 48 PHE H H 1 8.4343 0.01 . . . . . . . 48 F HN . 50576 1 78 . 1 . 1 48 48 PHE N N 15 123.6624 0.03 . . . . . . . 48 F N . 50576 1 79 . 1 . 1 49 49 ILE H H 1 8.3080 0.01 . . . . . . . 49 I HN . 50576 1 80 . 1 . 1 49 49 ILE N N 15 122.9251 0.03 . . . . . . . 49 I N . 50576 1 81 . 1 . 1 50 50 VAL H H 1 9.0652 0.01 . . . . . . . 50 V HN . 50576 1 82 . 1 . 1 50 50 VAL N N 15 126.6629 0.03 . . . . . . . 50 V N . 50576 1 83 . 1 . 1 51 51 ALA H H 1 9.5400 0.01 . . . . . . . 51 A HN . 50576 1 84 . 1 . 1 51 51 ALA N N 15 132.4240 0.03 . . . . . . . 51 A N . 50576 1 85 . 1 . 1 52 52 SER H H 1 9.3223 0.01 . . . . . . . 52 S HN . 50576 1 86 . 1 . 1 52 52 SER N N 15 116.5133 0.03 . . . . . . . 52 S N . 50576 1 87 . 1 . 1 53 53 THR H H 1 7.6399 0.01 . . . . . . . 53 T HN . 50576 1 88 . 1 . 1 53 53 THR N N 15 114.4464 0.03 . . . . . . . 53 T N . 50576 1 89 . 1 . 1 54 54 GLU H H 1 9.0154 0.01 . . . . . . . 54 E HN . 50576 1 90 . 1 . 1 54 54 GLU N N 15 122.1443 0.03 . . . . . . . 54 E N . 50576 1 91 . 1 . 1 55 55 GLU H H 1 9.0345 0.01 . . . . . . . 55 E HN . 50576 1 92 . 1 . 1 55 55 GLU N N 15 119.3361 0.03 . . . . . . . 55 E N . 50576 1 93 . 1 . 1 56 56 GLY H H 1 8.8783 0.01 . . . . . . . 56 G HN . 50576 1 94 . 1 . 1 56 56 GLY N N 15 110.2029 0.03 . . . . . . . 56 G N . 50576 1 95 . 1 . 1 57 57 LYS H H 1 8.4000 0.01 . . . . . . . 57 K HN . 50576 1 96 . 1 . 1 57 57 LYS N N 15 120.3873 0.03 . . . . . . . 57 K N . 50576 1 97 . 1 . 1 58 58 ALA H H 1 7.7884 0.01 . . . . . . . 58 A HN . 50576 1 98 . 1 . 1 58 58 ALA N N 15 120.4640 0.03 . . . . . . . 58 A N . 50576 1 99 . 1 . 1 59 59 ARG H H 1 7.6499 0.01 . . . . . . . 59 R HN . 50576 1 100 . 1 . 1 59 59 ARG N N 15 117.6555 0.03 . . . . . . . 59 R N . 50576 1 101 . 1 . 1 60 60 VAL H H 1 7.5031 0.01 . . . . . . . 60 V HN . 50576 1 102 . 1 . 1 60 60 VAL N N 15 117.3095 0.03 . . . . . . . 60 V N . 50576 1 103 . 1 . 1 61 61 ALA H H 1 8.6753 0.01 . . . . . . . 61 A HN . 50576 1 104 . 1 . 1 61 61 ALA N N 15 121.6871 0.03 . . . . . . . 61 A N . 50576 1 105 . 1 . 1 62 62 LYS H H 1 7.4391 0.01 . . . . . . . 62 K HN . 50576 1 106 . 1 . 1 62 62 LYS N N 15 120.9047 0.03 . . . . . . . 62 K N . 50576 1 107 . 1 . 1 63 63 SER H H 1 8.1190 0.01 . . . . . . . 63 S HN . 50576 1 108 . 1 . 1 63 63 SER N N 15 110.7713 0.03 . . . . . . . 63 S N . 50576 1 109 . 1 . 1 64 64 ALA H H 1 8.0298 0.01 . . . . . . . 64 A HN . 50576 1 110 . 1 . 1 64 64 ALA N N 15 131.2306 0.03 . . . . . . . 64 A N . 50576 1 111 . 1 . 1 65 65 ALA H H 1 6.9949 0.01 . . . . . . . 65 A HN . 50576 1 112 . 1 . 1 65 65 ALA N N 15 120.6927 0.03 . . . . . . . 65 A N . 50576 1 113 . 1 . 1 66 66 GLY H H 1 8.9446 0.01 . . . . . . . 66 G HN . 50576 1 114 . 1 . 1 66 66 GLY N N 15 109.9907 0.03 . . . . . . . 66 G N . 50576 1 115 . 1 . 1 68 68 TYR H H 1 7.7166 0.01 . . . . . . . 68 Y HN . 50576 1 116 . 1 . 1 68 68 TYR N N 15 116.7946 0.03 . . . . . . . 68 Y N . 50576 1 117 . 1 . 1 69 69 VAL H H 1 7.2508 0.01 . . . . . . . 69 V HN . 50576 1 118 . 1 . 1 69 69 VAL N N 15 120.0327 0.03 . . . . . . . 69 V N . 50576 1 119 . 1 . 1 70 70 PHE H H 1 7.5899 0.01 . . . . . . . 70 F HN . 50576 1 120 . 1 . 1 70 70 PHE N N 15 118.5849 0.03 . . . . . . . 70 F N . 50576 1 121 . 1 . 1 71 71 ASN H H 1 8.2936 0.01 . . . . . . . 71 N HN . 50576 1 122 . 1 . 1 71 71 ASN N N 15 117.0112 0.03 . . . . . . . 71 N N . 50576 1 123 . 1 . 1 72 72 GLU H H 1 8.1316 0.01 . . . . . . . 72 E HN . 50576 1 124 . 1 . 1 72 72 GLU N N 15 123.2978 0.03 . . . . . . . 72 E N . 50576 1 125 . 1 . 1 73 73 ARG H H 1 8.8154 0.01 . . . . . . . 73 R HN . 50576 1 126 . 1 . 1 73 73 ARG N N 15 116.4374 0.03 . . . . . . . 73 R N . 50576 1 127 . 1 . 1 74 74 LYS H H 1 7.3331 0.01 . . . . . . . 74 K HN . 50576 1 128 . 1 . 1 74 74 LYS N N 15 116.5475 0.03 . . . . . . . 74 K N . 50576 1 129 . 1 . 1 75 75 MET H H 1 6.6588 0.01 . . . . . . . 75 M HN . 50576 1 130 . 1 . 1 75 75 MET N N 15 109.8817 0.03 . . . . . . . 75 M N . 50576 1 131 . 1 . 1 76 76 LEU H H 1 7.2052 0.01 . . . . . . . 76 L HN . 50576 1 132 . 1 . 1 76 76 LEU N N 15 112.2173 0.03 . . . . . . . 76 L N . 50576 1 133 . 1 . 1 77 77 ASP H H 1 8.2102 0.01 . . . . . . . 77 D HN . 50576 1 134 . 1 . 1 77 77 ASP N N 15 117.0101 0.03 . . . . . . . 77 D N . 50576 1 135 . 1 . 1 78 78 ALA H H 1 6.0605 0.01 . . . . . . . 78 A HN . 50576 1 136 . 1 . 1 78 78 ALA N N 15 118.8088 0.03 . . . . . . . 78 A N . 50576 1 137 . 1 . 1 79 79 SER H H 1 6.9223 0.01 . . . . . . . 79 S HN . 50576 1 138 . 1 . 1 79 79 SER N N 15 110.7441 0.03 . . . . . . . 79 S N . 50576 1 139 . 1 . 1 80 80 HIS H H 1 8.0903 0.01 . . . . . . . 80 H HN . 50576 1 140 . 1 . 1 80 80 HIS N N 15 116.2910 0.03 . . . . . . . 80 H N . 50576 1 141 . 1 . 1 81 81 VAL H H 1 9.1621 0.01 . . . . . . . 81 V HN . 50576 1 142 . 1 . 1 81 81 VAL N N 15 121.8080 0.03 . . . . . . . 81 V N . 50576 1 143 . 1 . 1 82 82 VAL H H 1 7.8188 0.01 . . . . . . . 82 V HN . 50576 1 144 . 1 . 1 82 82 VAL N N 15 127.7328 0.03 . . . . . . . 82 V N . 50576 1 145 . 1 . 1 83 83 VAL H H 1 9.7730 0.01 . . . . . . . 83 V HN . 50576 1 146 . 1 . 1 83 83 VAL N N 15 128.0118 0.03 . . . . . . . 83 V N . 50576 1 147 . 1 . 1 84 84 PHE H H 1 9.3329 0.01 . . . . . . . 84 F HN . 50576 1 148 . 1 . 1 84 84 PHE N N 15 126.5833 0.03 . . . . . . . 84 F N . 50576 1 149 . 1 . 1 85 85 CYS H H 1 8.4184 0.01 . . . . . . . 85 C HN . 50576 1 150 . 1 . 1 85 85 CYS N N 15 120.8492 0.03 . . . . . . . 85 C N . 50576 1 151 . 1 . 1 86 86 ALA H H 1 8.8822 0.01 . . . . . . . 86 A HN . 50576 1 152 . 1 . 1 86 86 ALA N N 15 122.6856 0.03 . . . . . . . 86 A N . 50576 1 153 . 1 . 1 87 87 LYS H H 1 7.3151 0.01 . . . . . . . 87 K HN . 50576 1 154 . 1 . 1 87 87 LYS N N 15 119.8734 0.03 . . . . . . . 87 K N . 50576 1 155 . 1 . 1 88 88 THR H H 1 7.5799 0.01 . . . . . . . 88 T HN . 50576 1 156 . 1 . 1 88 88 THR N N 15 108.1379 0.03 . . . . . . . 88 T N . 50576 1 157 . 1 . 1 89 89 ALA H H 1 7.3532 0.01 . . . . . . . 89 A HN . 50576 1 158 . 1 . 1 89 89 ALA N N 15 122.2509 0.03 . . . . . . . 89 A N . 50576 1 159 . 1 . 1 90 90 MET H H 1 9.0658 0.01 . . . . . . . 90 M HN . 50576 1 160 . 1 . 1 90 90 MET N N 15 121.8073 0.03 . . . . . . . 90 M N . 50576 1 161 . 1 . 1 91 91 ASP H H 1 8.5018 0.01 . . . . . . . 91 D HN . 50576 1 162 . 1 . 1 91 91 ASP N N 15 127.3667 0.03 . . . . . . . 91 D N . 50576 1 163 . 1 . 1 93 93 VAL H H 1 7.8899 0.01 . . . . . . . 93 V HN . 50576 1 164 . 1 . 1 93 93 VAL N N 15 122.2848 0.03 . . . . . . . 93 V N . 50576 1 165 . 1 . 1 94 94 TRP H H 1 8.0132 0.01 . . . . . . . 94 W HN . 50576 1 166 . 1 . 1 94 94 TRP N N 15 124.1864 0.03 . . . . . . . 94 W N . 50576 1 167 . 1 . 1 95 95 LEU H H 1 7.2793 0.01 . . . . . . . 95 L HN . 50576 1 168 . 1 . 1 95 95 LEU N N 15 113.4759 0.03 . . . . . . . 95 L N . 50576 1 169 . 1 . 1 96 96 LYS H H 1 7.7536 0.01 . . . . . . . 96 K HN . 50576 1 170 . 1 . 1 96 96 LYS N N 15 122.4688 0.03 . . . . . . . 96 K N . 50576 1 171 . 1 . 1 97 97 LEU H H 1 8.0455 0.01 . . . . . . . 97 L HN . 50576 1 172 . 1 . 1 97 97 LEU N N 15 120.9366 0.03 . . . . . . . 97 L N . 50576 1 173 . 1 . 1 98 98 VAL H H 1 7.8304 0.01 . . . . . . . 98 V HN . 50576 1 174 . 1 . 1 98 98 VAL N N 15 115.7447 0.03 . . . . . . . 98 V N . 50576 1 175 . 1 . 1 99 99 VAL H H 1 7.4763 0.01 . . . . . . . 99 V HN . 50576 1 176 . 1 . 1 99 99 VAL N N 15 120.5217 0.03 . . . . . . . 99 V N . 50576 1 177 . 1 . 1 100 100 ASP H H 1 8.7946 0.01 . . . . . . . 100 D HN . 50576 1 178 . 1 . 1 100 100 ASP N N 15 125.2502 0.03 . . . . . . . 100 D N . 50576 1 179 . 1 . 1 101 101 GLN H H 1 8.0680 0.01 . . . . . . . 101 Q HN . 50576 1 180 . 1 . 1 101 101 GLN N N 15 124.7703 0.03 . . . . . . . 101 Q N . 50576 1 181 . 1 . 1 102 102 GLU H H 1 8.0968 0.01 . . . . . . . 102 E HN . 50576 1 182 . 1 . 1 102 102 GLU N N 15 120.2889 0.03 . . . . . . . 102 E N . 50576 1 183 . 1 . 1 103 103 ASP H H 1 8.1323 0.01 . . . . . . . 103 D HN . 50576 1 184 . 1 . 1 103 103 ASP N N 15 117.7704 0.03 . . . . . . . 103 D N . 50576 1 185 . 1 . 1 104 104 ALA H H 1 8.4778 0.01 . . . . . . . 104 A HN . 50576 1 186 . 1 . 1 104 104 ALA N N 15 125.8988 0.03 . . . . . . . 104 A N . 50576 1 187 . 1 . 1 105 105 ASP H H 1 8.0990 0.01 . . . . . . . 105 D HN . 50576 1 188 . 1 . 1 105 105 ASP N N 15 115.4740 0.03 . . . . . . . 105 D N . 50576 1 189 . 1 . 1 106 106 GLY H H 1 7.8810 0.01 . . . . . . . 106 G HN . 50576 1 190 . 1 . 1 106 106 GLY N N 15 106.0758 0.03 . . . . . . . 106 G N . 50576 1 191 . 1 . 1 107 107 ARG H H 1 7.5823 0.01 . . . . . . . 107 R HN . 50576 1 192 . 1 . 1 107 107 ARG N N 15 115.4086 0.03 . . . . . . . 107 R N . 50576 1 193 . 1 . 1 108 108 PHE H H 1 8.6892 0.01 . . . . . . . 108 F HN . 50576 1 194 . 1 . 1 108 108 PHE N N 15 117.3061 0.03 . . . . . . . 108 F N . 50576 1 195 . 1 . 1 110 110 THR H H 1 7.1852 0.01 . . . . . . . 110 T HN . 50576 1 196 . 1 . 1 110 110 THR N N 15 103.1245 0.03 . . . . . . . 110 T N . 50576 1 197 . 1 . 1 112 112 GLU H H 1 8.5548 0.01 . . . . . . . 112 E HN . 50576 1 198 . 1 . 1 112 112 GLU N N 15 118.9976 0.03 . . . . . . . 112 E N . 50576 1 199 . 1 . 1 113 113 ALA H H 1 8.0132 0.01 . . . . . . . 113 A HN . 50576 1 200 . 1 . 1 113 113 ALA N N 15 124.1864 0.03 . . . . . . . 113 A N . 50576 1 201 . 1 . 1 114 114 LYS H H 1 6.9981 0.01 . . . . . . . 114 K HN . 50576 1 202 . 1 . 1 114 114 LYS N N 15 121.2439 0.03 . . . . . . . 114 K N . 50576 1 203 . 1 . 1 115 115 ALA H H 1 7.7884 0.01 . . . . . . . 115 A HN . 50576 1 204 . 1 . 1 115 115 ALA N N 15 120.4640 0.03 . . . . . . . 115 A N . 50576 1 205 . 1 . 1 116 116 ALA H H 1 7.9958 0.01 . . . . . . . 116 A HN . 50576 1 206 . 1 . 1 116 116 ALA N N 15 120.0013 0.03 . . . . . . . 116 A N . 50576 1 207 . 1 . 1 117 117 ASN H H 1 7.5257 0.01 . . . . . . . 117 N HN . 50576 1 208 . 1 . 1 117 117 ASN N N 15 120.5454 0.03 . . . . . . . 117 N N . 50576 1 209 . 1 . 1 118 118 ASP H H 1 8.3022 0.01 . . . . . . . 118 D HN . 50576 1 210 . 1 . 1 118 118 ASP N N 15 120.0137 0.03 . . . . . . . 118 D N . 50576 1 211 . 1 . 1 119 119 LYS H H 1 8.2845 0.01 . . . . . . . 119 K HN . 50576 1 212 . 1 . 1 119 119 LYS N N 15 118.4690 0.03 . . . . . . . 119 K N . 50576 1 213 . 1 . 1 120 120 GLY H H 1 8.1170 0.01 . . . . . . . 120 G HN . 50576 1 214 . 1 . 1 120 120 GLY N N 15 106.9574 0.03 . . . . . . . 120 G N . 50576 1 215 . 1 . 1 121 121 ARG H H 1 8.0184 0.01 . . . . . . . 121 R HN . 50576 1 216 . 1 . 1 121 121 ARG N N 15 123.3886 0.03 . . . . . . . 121 R N . 50576 1 217 . 1 . 1 122 122 LYS H H 1 8.6853 0.01 . . . . . . . 122 K HN . 50576 1 218 . 1 . 1 122 122 LYS N N 15 118.7915 0.03 . . . . . . . 122 K N . 50576 1 219 . 1 . 1 123 123 PHE H H 1 8.1505 0.01 . . . . . . . 123 F HN . 50576 1 220 . 1 . 1 123 123 PHE N N 15 119.3819 0.03 . . . . . . . 123 F N . 50576 1 221 . 1 . 1 124 124 PHE H H 1 7.5339 0.01 . . . . . . . 124 F HN . 50576 1 222 . 1 . 1 124 124 PHE N N 15 118.7159 0.03 . . . . . . . 124 F N . 50576 1 223 . 1 . 1 125 125 ALA H H 1 9.0893 0.01 . . . . . . . 125 A HN . 50576 1 224 . 1 . 1 125 125 ALA N N 15 121.5579 0.03 . . . . . . . 125 A N . 50576 1 225 . 1 . 1 126 126 ASP H H 1 9.1052 0.01 . . . . . . . 126 D HN . 50576 1 226 . 1 . 1 126 126 ASP N N 15 119.2177 0.03 . . . . . . . 126 D N . 50576 1 227 . 1 . 1 127 127 MET H H 1 7.5222 0.01 . . . . . . . 127 M HN . 50576 1 228 . 1 . 1 127 127 MET N N 15 122.8177 0.03 . . . . . . . 127 M N . 50576 1 229 . 1 . 1 128 128 HIS H H 1 6.9878 0.01 . . . . . . . 128 H HN . 50576 1 230 . 1 . 1 128 128 HIS N N 15 113.2409 0.03 . . . . . . . 128 H N . 50576 1 231 . 1 . 1 129 129 ARG H H 1 9.2216 0.01 . . . . . . . 129 R HN . 50576 1 232 . 1 . 1 129 129 ARG N N 15 117.1510 0.03 . . . . . . . 129 R N . 50576 1 233 . 1 . 1 130 130 LYS H H 1 8.6708 0.01 . . . . . . . 130 K HN . 50576 1 234 . 1 . 1 130 130 LYS N N 15 118.0175 0.03 . . . . . . . 130 K N . 50576 1 235 . 1 . 1 131 131 ASP H H 1 6.9851 0.01 . . . . . . . 131 D HN . 50576 1 236 . 1 . 1 131 131 ASP N N 15 117.1776 0.03 . . . . . . . 131 D N . 50576 1 237 . 1 . 1 132 132 LEU H H 1 8.0592 0.01 . . . . . . . 132 L HN . 50576 1 238 . 1 . 1 132 132 LEU N N 15 115.9250 0.03 . . . . . . . 132 L N . 50576 1 239 . 1 . 1 133 133 HIS H H 1 6.9209 0.01 . . . . . . . 133 H HN . 50576 1 240 . 1 . 1 133 133 HIS N N 15 112.2761 0.03 . . . . . . . 133 H N . 50576 1 241 . 1 . 1 134 134 ASP H H 1 8.8011 0.01 . . . . . . . 134 D HN . 50576 1 242 . 1 . 1 134 134 ASP N N 15 119.1826 0.03 . . . . . . . 134 D N . 50576 1 243 . 1 . 1 135 135 ASP H H 1 8.8545 0.01 . . . . . . . 135 D HN . 50576 1 244 . 1 . 1 135 135 ASP N N 15 117.8211 0.03 . . . . . . . 135 D N . 50576 1 245 . 1 . 1 136 136 ALA H H 1 8.5052 0.01 . . . . . . . 136 A HN . 50576 1 246 . 1 . 1 136 136 ALA N N 15 123.5100 0.03 . . . . . . . 136 A N . 50576 1 247 . 1 . 1 137 137 GLU H H 1 8.4459 0.01 . . . . . . . 137 E HN . 50576 1 248 . 1 . 1 137 137 GLU N N 15 121.4080 0.03 . . . . . . . 137 E N . 50576 1 249 . 1 . 1 138 138 TRP H H 1 9.0359 0.01 . . . . . . . 138 W HN . 50576 1 250 . 1 . 1 138 138 TRP N N 15 122.8160 0.03 . . . . . . . 138 W N . 50576 1 251 . 1 . 1 139 139 MET H H 1 8.4796 0.01 . . . . . . . 139 M HN . 50576 1 252 . 1 . 1 139 139 MET N N 15 117.5372 0.03 . . . . . . . 139 M N . 50576 1 253 . 1 . 1 140 140 ALA H H 1 8.0845 0.01 . . . . . . . 140 A HN . 50576 1 254 . 1 . 1 140 140 ALA N N 15 121.4392 0.03 . . . . . . . 140 A N . 50576 1 255 . 1 . 1 141 141 LYS H H 1 8.0417 0.01 . . . . . . . 141 K HN . 50576 1 256 . 1 . 1 141 141 LYS N N 15 118.0245 0.03 . . . . . . . 141 K N . 50576 1 257 . 1 . 1 142 142 GLN H H 1 7.1503 0.01 . . . . . . . 142 Q HN . 50576 1 258 . 1 . 1 142 142 GLN N N 15 113.8100 0.03 . . . . . . . 142 Q N . 50576 1 259 . 1 . 1 143 143 VAL H H 1 7.7951 0.01 . . . . . . . 143 V HN . 50576 1 260 . 1 . 1 143 143 VAL N N 15 117.5659 0.03 . . . . . . . 143 V N . 50576 1 261 . 1 . 1 144 144 TYR H H 1 8.3190 0.01 . . . . . . . 144 Y HN . 50576 1 262 . 1 . 1 144 144 TYR N N 15 121.4153 0.03 . . . . . . . 144 Y N . 50576 1 263 . 1 . 1 145 145 LEU H H 1 7.8706 0.01 . . . . . . . 145 L HN . 50576 1 264 . 1 . 1 145 145 LEU N N 15 122.2140 0.03 . . . . . . . 145 L N . 50576 1 265 . 1 . 1 146 146 ASN H H 1 7.7676 0.01 . . . . . . . 146 N HN . 50576 1 266 . 1 . 1 146 146 ASN N N 15 121.4844 0.03 . . . . . . . 146 N N . 50576 1 267 . 1 . 1 147 147 VAL H H 1 8.2049 0.01 . . . . . . . 147 V HN . 50576 1 268 . 1 . 1 147 147 VAL N N 15 117.8021 0.03 . . . . . . . 147 V N . 50576 1 269 . 1 . 1 148 148 GLY H H 1 8.2932 0.01 . . . . . . . 148 G HN . 50576 1 270 . 1 . 1 148 148 GLY N N 15 107.2676 0.03 . . . . . . . 148 G N . 50576 1 271 . 1 . 1 149 149 ASN H H 1 7.8790 0.01 . . . . . . . 149 N HN . 50576 1 272 . 1 . 1 149 149 ASN N N 15 121.0756 0.03 . . . . . . . 149 N N . 50576 1 273 . 1 . 1 150 150 PHE H H 1 9.3982 0.01 . . . . . . . 150 F HN . 50576 1 274 . 1 . 1 150 150 PHE N N 15 119.9459 0.03 . . . . . . . 150 F N . 50576 1 275 . 1 . 1 151 151 LEU H H 1 8.9462 0.01 . . . . . . . 151 L HN . 50576 1 276 . 1 . 1 151 151 LEU N N 15 115.6711 0.03 . . . . . . . 151 L N . 50576 1 277 . 1 . 1 152 152 LEU H H 1 7.2309 0.01 . . . . . . . 152 L HN . 50576 1 278 . 1 . 1 152 152 LEU N N 15 120.7262 0.03 . . . . . . . 152 L N . 50576 1 279 . 1 . 1 153 153 GLY H H 1 8.4326 0.01 . . . . . . . 153 G HN . 50576 1 280 . 1 . 1 153 153 GLY N N 15 107.5444 0.03 . . . . . . . 153 G N . 50576 1 281 . 1 . 1 154 154 VAL H H 1 8.8383 0.01 . . . . . . . 154 V HN . 50576 1 282 . 1 . 1 154 154 VAL N N 15 116.5036 0.03 . . . . . . . 154 V N . 50576 1 283 . 1 . 1 155 155 ALA H H 1 6.9236 0.01 . . . . . . . 155 A HN . 50576 1 284 . 1 . 1 155 155 ALA N N 15 122.4456 0.03 . . . . . . . 155 A N . 50576 1 285 . 1 . 1 156 156 ALA H H 1 8.2967 0.01 . . . . . . . 156 A HN . 50576 1 286 . 1 . 1 156 156 ALA N N 15 122.5564 0.03 . . . . . . . 156 A N . 50576 1 287 . 1 . 1 157 157 LEU H H 1 7.5339 0.01 . . . . . . . 157 L HN . 50576 1 288 . 1 . 1 157 157 LEU N N 15 118.7159 0.03 . . . . . . . 157 L N . 50576 1 289 . 1 . 1 158 158 GLY H H 1 7.9356 0.01 . . . . . . . 158 G HN . 50576 1 290 . 1 . 1 158 158 GLY N N 15 106.8882 0.03 . . . . . . . 158 G N . 50576 1 291 . 1 . 1 159 159 LEU H H 1 7.5467 0.01 . . . . . . . 159 L HN . 50576 1 292 . 1 . 1 159 159 LEU N N 15 119.1349 0.03 . . . . . . . 159 L N . 50576 1 293 . 1 . 1 160 160 ASP H H 1 8.4472 0.01 . . . . . . . 160 D HN . 50576 1 294 . 1 . 1 160 160 ASP N N 15 118.9448 0.03 . . . . . . . 160 D N . 50576 1 295 . 1 . 1 161 161 ALA H H 1 8.3925 0.01 . . . . . . . 161 A HN . 50576 1 296 . 1 . 1 161 161 ALA N N 15 117.7223 0.03 . . . . . . . 161 A N . 50576 1 297 . 1 . 1 162 162 VAL H H 1 7.5339 0.01 . . . . . . . 162 V HN . 50576 1 298 . 1 . 1 162 162 VAL N N 15 118.7159 0.03 . . . . . . . 162 V N . 50576 1 299 . 1 . 1 164 164 ILE H H 1 8.2936 0.01 . . . . . . . 164 I HN . 50576 1 300 . 1 . 1 164 164 ILE N N 15 117.0112 0.03 . . . . . . . 164 I N . 50576 1 301 . 1 . 1 165 165 GLU H H 1 8.7102 0.01 . . . . . . . 165 E HN . 50576 1 302 . 1 . 1 165 165 GLU N N 15 124.7895 0.03 . . . . . . . 165 E N . 50576 1 303 . 1 . 1 166 166 GLY H H 1 8.3043 0.01 . . . . . . . 166 G HN . 50576 1 304 . 1 . 1 166 166 GLY N N 15 109.8319 0.03 . . . . . . . 166 G N . 50576 1 305 . 1 . 1 167 167 PHE H H 1 7.4207 0.01 . . . . . . . 167 F HN . 50576 1 306 . 1 . 1 167 167 PHE N N 15 121.0077 0.03 . . . . . . . 167 F N . 50576 1 307 . 1 . 1 168 168 ASP H H 1 9.1858 0.01 . . . . . . . 168 D HN . 50576 1 308 . 1 . 1 168 168 ASP N N 15 120.5955 0.03 . . . . . . . 168 D N . 50576 1 309 . 1 . 1 169 169 ALA H H 1 8.2259 0.01 . . . . . . . 169 A HN . 50576 1 310 . 1 . 1 169 169 ALA N N 15 130.8317 0.03 . . . . . . . 169 A N . 50576 1 311 . 1 . 1 170 170 ALA H H 1 8.1200 0.01 . . . . . . . 170 A HN . 50576 1 312 . 1 . 1 170 170 ALA N N 15 119.6224 0.03 . . . . . . . 170 A N . 50576 1 313 . 1 . 1 171 171 ILE H H 1 7.6949 0.01 . . . . . . . 171 I HN . 50576 1 314 . 1 . 1 171 171 ILE N N 15 120.4542 0.03 . . . . . . . 171 I N . 50576 1 315 . 1 . 1 172 172 LEU H H 1 7.9590 0.01 . . . . . . . 172 L HN . 50576 1 316 . 1 . 1 172 172 LEU N N 15 123.7943 0.03 . . . . . . . 172 L N . 50576 1 317 . 1 . 1 173 173 ASP H H 1 9.3713 0.01 . . . . . . . 173 D HN . 50576 1 318 . 1 . 1 173 173 ASP N N 15 118.2318 0.03 . . . . . . . 173 D N . 50576 1 319 . 1 . 1 174 174 ALA H H 1 7.7284 0.01 . . . . . . . 174 A HN . 50576 1 320 . 1 . 1 174 174 ALA N N 15 122.4390 0.03 . . . . . . . 174 A N . 50576 1 321 . 1 . 1 175 175 GLU H H 1 8.4000 0.01 . . . . . . . 175 E HN . 50576 1 322 . 1 . 1 175 175 GLU N N 15 120.3873 0.03 . . . . . . . 175 E N . 50576 1 323 . 1 . 1 176 176 PHE H H 1 7.4605 0.01 . . . . . . . 176 F HN . 50576 1 324 . 1 . 1 176 176 PHE N N 15 112.4288 0.03 . . . . . . . 176 F N . 50576 1 325 . 1 . 1 177 177 GLY H H 1 7.7269 0.01 . . . . . . . 177 G HN . 50576 1 326 . 1 . 1 177 177 GLY N N 15 111.8673 0.03 . . . . . . . 177 G N . 50576 1 327 . 1 . 1 178 178 LEU H H 1 8.4831 0.01 . . . . . . . 178 L HN . 50576 1 328 . 1 . 1 178 178 LEU N N 15 115.5138 0.03 . . . . . . . 178 L N . 50576 1 329 . 1 . 1 179 179 LYS H H 1 8.5576 0.01 . . . . . . . 179 K HN . 50576 1 330 . 1 . 1 179 179 LYS N N 15 120.9752 0.03 . . . . . . . 179 K N . 50576 1 331 . 1 . 1 180 180 GLU H H 1 8.8595 0.01 . . . . . . . 180 E HN . 50576 1 332 . 1 . 1 180 180 GLU N N 15 119.7610 0.03 . . . . . . . 180 E N . 50576 1 333 . 1 . 1 181 181 LYS H H 1 7.1380 0.01 . . . . . . . 181 K HN . 50576 1 334 . 1 . 1 181 181 LYS N N 15 116.9057 0.03 . . . . . . . 181 K N . 50576 1 335 . 1 . 1 182 182 GLY H H 1 7.7267 0.01 . . . . . . . 182 G HN . 50576 1 336 . 1 . 1 182 182 GLY N N 15 105.7034 0.03 . . . . . . . 182 G N . 50576 1 337 . 1 . 1 183 183 TYR H H 1 8.1078 0.01 . . . . . . . 183 Y HN . 50576 1 338 . 1 . 1 183 183 TYR N N 15 118.9076 0.03 . . . . . . . 183 Y N . 50576 1 339 . 1 . 1 184 184 THR H H 1 8.7462 0.01 . . . . . . . 184 T HN . 50576 1 340 . 1 . 1 184 184 THR N N 15 111.5521 0.03 . . . . . . . 184 T N . 50576 1 341 . 1 . 1 185 185 SER H H 1 10.7071 0.01 . . . . . . . 185 S HN . 50576 1 342 . 1 . 1 185 185 SER N N 15 129.0834 0.03 . . . . . . . 185 S N . 50576 1 343 . 1 . 1 186 186 LEU H H 1 8.7900 0.01 . . . . . . . 186 L HN . 50576 1 344 . 1 . 1 186 186 LEU N N 15 117.6857 0.03 . . . . . . . 186 L N . 50576 1 345 . 1 . 1 187 187 VAL H H 1 7.2095 0.01 . . . . . . . 187 V HN . 50576 1 346 . 1 . 1 187 187 VAL N N 15 113.8505 0.03 . . . . . . . 187 V N . 50576 1 347 . 1 . 1 188 188 VAL H H 1 8.2394 0.01 . . . . . . . 188 V HN . 50576 1 348 . 1 . 1 188 188 VAL N N 15 127.7057 0.03 . . . . . . . 188 V N . 50576 1 349 . 1 . 1 189 189 VAL H H 1 10.0111 0.01 . . . . . . . 189 V HN . 50576 1 350 . 1 . 1 189 189 VAL N N 15 126.3787 0.03 . . . . . . . 189 V N . 50576 1 351 . 1 . 1 191 191 VAL H H 1 8.9563 0.01 . . . . . . . 191 V HN . 50576 1 352 . 1 . 1 191 191 VAL N N 15 120.5038 0.03 . . . . . . . 191 V N . 50576 1 353 . 1 . 1 192 192 GLY H H 1 8.8130 0.01 . . . . . . . 192 G HN . 50576 1 354 . 1 . 1 192 192 GLY N N 15 113.0166 0.03 . . . . . . . 192 G N . 50576 1 355 . 1 . 1 193 193 HIS H H 1 9.8570 0.01 . . . . . . . 193 H HN . 50576 1 356 . 1 . 1 193 193 HIS N N 15 124.5778 0.03 . . . . . . . 193 H N . 50576 1 357 . 1 . 1 194 194 HIS H H 1 10.6421 0.01 . . . . . . . 194 H HN . 50576 1 358 . 1 . 1 194 194 HIS N N 15 123.6154 0.03 . . . . . . . 194 H N . 50576 1 359 . 1 . 1 195 195 SER H H 1 8.1516 0.01 . . . . . . . 195 S HN . 50576 1 360 . 1 . 1 195 195 SER N N 15 116.3809 0.03 . . . . . . . 195 S N . 50576 1 361 . 1 . 1 197 197 GLU H H 1 7.8775 0.01 . . . . . . . 197 E HN . 50576 1 362 . 1 . 1 197 197 GLU N N 15 117.8347 0.03 . . . . . . . 197 E N . 50576 1 363 . 1 . 1 198 198 ASP H H 1 7.7078 0.01 . . . . . . . 198 D HN . 50576 1 364 . 1 . 1 198 198 ASP N N 15 118.6139 0.03 . . . . . . . 198 D N . 50576 1 365 . 1 . 1 199 199 PHE H H 1 7.7393 0.01 . . . . . . . 199 F HN . 50576 1 366 . 1 . 1 199 199 PHE N N 15 128.0223 0.03 . . . . . . . 199 F N . 50576 1 367 . 1 . 1 200 200 ASN H H 1 7.5899 0.01 . . . . . . . 200 N HN . 50576 1 368 . 1 . 1 200 200 ASN N N 15 118.5849 0.03 . . . . . . . 200 N N . 50576 1 369 . 1 . 1 201 201 ALA H H 1 6.9848 0.01 . . . . . . . 201 A HN . 50576 1 370 . 1 . 1 201 201 ALA N N 15 120.0026 0.03 . . . . . . . 201 A N . 50576 1 371 . 1 . 1 202 202 THR H H 1 6.9697 0.01 . . . . . . . 202 T HN . 50576 1 372 . 1 . 1 202 202 THR N N 15 102.3511 0.03 . . . . . . . 202 T N . 50576 1 373 . 1 . 1 203 203 LEU H H 1 6.4486 0.01 . . . . . . . 203 L HN . 50576 1 374 . 1 . 1 203 203 LEU N N 15 122.1752 0.03 . . . . . . . 203 L N . 50576 1 375 . 1 . 1 205 205 LYS H H 1 8.6397 0.01 . . . . . . . 205 K HN . 50576 1 376 . 1 . 1 205 205 LYS N N 15 122.4356 0.03 . . . . . . . 205 K N . 50576 1 377 . 1 . 1 206 206 SER H H 1 8.8154 0.01 . . . . . . . 206 S HN . 50576 1 378 . 1 . 1 206 206 SER N N 15 116.4374 0.03 . . . . . . . 206 S N . 50576 1 379 . 1 . 1 207 207 ARG H H 1 8.4202 0.01 . . . . . . . 207 R HN . 50576 1 380 . 1 . 1 207 207 ARG N N 15 129.3119 0.03 . . . . . . . 207 R N . 50576 1 381 . 1 . 1 208 208 LEU H H 1 9.6134 0.01 . . . . . . . 208 L HN . 50576 1 382 . 1 . 1 208 208 LEU N N 15 120.6407 0.03 . . . . . . . 208 L N . 50576 1 383 . 1 . 1 210 210 GLN H H 1 8.6456 0.01 . . . . . . . 210 Q HN . 50576 1 384 . 1 . 1 210 210 GLN N N 15 119.5338 0.03 . . . . . . . 210 Q N . 50576 1 385 . 1 . 1 211 211 ASN H H 1 8.1510 0.01 . . . . . . . 211 N HN . 50576 1 386 . 1 . 1 211 211 ASN N N 15 111.7337 0.03 . . . . . . . 211 N N . 50576 1 387 . 1 . 1 212 212 ILE H H 1 7.6843 0.01 . . . . . . . 212 I HN . 50576 1 388 . 1 . 1 212 212 ILE N N 15 118.8643 0.03 . . . . . . . 212 I N . 50576 1 389 . 1 . 1 213 213 THR H H 1 7.1403 0.01 . . . . . . . 213 T HN . 50576 1 390 . 1 . 1 213 213 THR N N 15 106.1403 0.03 . . . . . . . 213 T N . 50576 1 391 . 1 . 1 214 214 LEU H H 1 8.3080 0.01 . . . . . . . 214 L HN . 50576 1 392 . 1 . 1 214 214 LEU N N 15 122.9251 0.03 . . . . . . . 214 L N . 50576 1 393 . 1 . 1 215 215 THR H H 1 8.8829 0.01 . . . . . . . 215 T HN . 50576 1 394 . 1 . 1 215 215 THR N N 15 124.5833 0.03 . . . . . . . 215 T N . 50576 1 395 . 1 . 1 216 216 GLU H H 1 8.8352 0.01 . . . . . . . 216 E HN . 50576 1 396 . 1 . 1 216 216 GLU N N 15 127.9697 0.03 . . . . . . . 216 E N . 50576 1 397 . 1 . 1 217 217 VAL H H 1 8.4449 0.01 . . . . . . . 217 V HN . 50576 1 398 . 1 . 1 217 217 VAL N N 15 123.2225 0.03 . . . . . . . 217 V N . 50576 1 stop_ save_