data_50476 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50476 _Entry.Title ; NfsB chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-22 _Entry.Accession_date 2020-09-22 _Entry.Last_release_date 2020-09-22 _Entry.Original_release_date 2020-09-22 _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 'backbone chemical shifts' _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 50476 2 Alex Chau . K.-.W. . . 50476 3 Lorna Smith . J. . 0000-0001-5040-9267 50476 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . EIH . 50476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 619 50476 '15N chemical shifts' 198 50476 '1H chemical shifts' 201 50476 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 . . 2021-04-13 2020-09-22 update BMRB 'update entry citation' 50476 1 . . 2021-01-25 2020-09-22 original author 'original release' 50476 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50576 'Chemical shifts of NfsB + nicotinate' 50476 PDB 1ICR 'X-ray Crystal structure of complex' 50476 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50476 _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. . . 50476 1 2 Alex Chau . K.W. . . 50476 1 3 Lorna Smith . J. . . 50476 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Backbone assignment, Nitroreductase, Flavoprotein, Nicotinic acid, Titration' 50476 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50476 _Assembly.ID 1 _Assembly.Name 'E. coli NfsB homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 48722 _Assembly.Enzyme_commission_number . _Assembly.Details 'The protein is a homodimer with 2 active sites, each containing 1 FMN molecule, tightly 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 no no . . . 50476 1 2 'E. coli NfsB, chain 2' 1 $entity_1 . . yes native no no . . . 50476 1 3 'FMN, 1' 2 $entity_FMN . . no native no no . . . 50476 1 4 'FMN, 2' 2 $entity_FMN . . no native no no . . . 50476 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 1DS7 . . X-ray 2.06 . . 50476 1 yes PDB 1ICU . . X-ray 1.80 'Protein bound to nicotinate' . 50476 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' 50476 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Redox 50476 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50476 _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23905.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Homodimer, FMN-bound' _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 . . . . . . . . . . . . . . 50476 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' 50476 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 . 50476 1 2 . ASP . 50476 1 3 . ILE . 50476 1 4 . ILE . 50476 1 5 . SER . 50476 1 6 . VAL . 50476 1 7 . ALA . 50476 1 8 . LEU . 50476 1 9 . LYS . 50476 1 10 . ARG . 50476 1 11 . HIS . 50476 1 12 . SER . 50476 1 13 . THR . 50476 1 14 . LYS . 50476 1 15 . ALA . 50476 1 16 . PHE . 50476 1 17 . ASP . 50476 1 18 . ALA . 50476 1 19 . SER . 50476 1 20 . LYS . 50476 1 21 . LYS . 50476 1 22 . LEU . 50476 1 23 . THR . 50476 1 24 . PRO . 50476 1 25 . GLU . 50476 1 26 . GLN . 50476 1 27 . ALA . 50476 1 28 . GLU . 50476 1 29 . GLN . 50476 1 30 . ILE . 50476 1 31 . LYS . 50476 1 32 . THR . 50476 1 33 . LEU . 50476 1 34 . LEU . 50476 1 35 . GLN . 50476 1 36 . TYR . 50476 1 37 . SER . 50476 1 38 . PRO . 50476 1 39 . SER . 50476 1 40 . SER . 50476 1 41 . THR . 50476 1 42 . ASN . 50476 1 43 . SER . 50476 1 44 . GLN . 50476 1 45 . PRO . 50476 1 46 . TRP . 50476 1 47 . HIS . 50476 1 48 . PHE . 50476 1 49 . ILE . 50476 1 50 . VAL . 50476 1 51 . ALA . 50476 1 52 . SER . 50476 1 53 . THR . 50476 1 54 . GLU . 50476 1 55 . GLU . 50476 1 56 . GLY . 50476 1 57 . LYS . 50476 1 58 . ALA . 50476 1 59 . ARG . 50476 1 60 . VAL . 50476 1 61 . ALA . 50476 1 62 . LYS . 50476 1 63 . SER . 50476 1 64 . ALA . 50476 1 65 . ALA . 50476 1 66 . GLY . 50476 1 67 . ASN . 50476 1 68 . TYR . 50476 1 69 . VAL . 50476 1 70 . PHE . 50476 1 71 . ASN . 50476 1 72 . GLU . 50476 1 73 . ARG . 50476 1 74 . LYS . 50476 1 75 . MET . 50476 1 76 . LEU . 50476 1 77 . ASP . 50476 1 78 . ALA . 50476 1 79 . SER . 50476 1 80 . HIS . 50476 1 81 . VAL . 50476 1 82 . VAL . 50476 1 83 . VAL . 50476 1 84 . PHE . 50476 1 85 . CYS . 50476 1 86 . ALA . 50476 1 87 . LYS . 50476 1 88 . THR . 50476 1 89 . ALA . 50476 1 90 . MET . 50476 1 91 . ASP . 50476 1 92 . ASP . 50476 1 93 . VAL . 50476 1 94 . TRP . 50476 1 95 . LEU . 50476 1 96 . LYS . 50476 1 97 . LEU . 50476 1 98 . VAL . 50476 1 99 . VAL . 50476 1 100 . ASP . 50476 1 101 . GLN . 50476 1 102 . GLU . 50476 1 103 . ASP . 50476 1 104 . ALA . 50476 1 105 . ASP . 50476 1 106 . GLY . 50476 1 107 . ARG . 50476 1 108 . PHE . 50476 1 109 . ALA . 50476 1 110 . THR . 50476 1 111 . PRO . 50476 1 112 . GLU . 50476 1 113 . ALA . 50476 1 114 . LYS . 50476 1 115 . ALA . 50476 1 116 . ALA . 50476 1 117 . ASN . 50476 1 118 . ASP . 50476 1 119 . LYS . 50476 1 120 . GLY . 50476 1 121 . ARG . 50476 1 122 . LYS . 50476 1 123 . PHE . 50476 1 124 . PHE . 50476 1 125 . ALA . 50476 1 126 . ASP . 50476 1 127 . MET . 50476 1 128 . HIS . 50476 1 129 . ARG . 50476 1 130 . LYS . 50476 1 131 . ASP . 50476 1 132 . LEU . 50476 1 133 . HIS . 50476 1 134 . ASP . 50476 1 135 . ASP . 50476 1 136 . ALA . 50476 1 137 . GLU . 50476 1 138 . TRP . 50476 1 139 . MET . 50476 1 140 . ALA . 50476 1 141 . LYS . 50476 1 142 . GLN . 50476 1 143 . VAL . 50476 1 144 . TYR . 50476 1 145 . LEU . 50476 1 146 . ASN . 50476 1 147 . VAL . 50476 1 148 . GLY . 50476 1 149 . ASN . 50476 1 150 . PHE . 50476 1 151 . LEU . 50476 1 152 . LEU . 50476 1 153 . GLY . 50476 1 154 . VAL . 50476 1 155 . ALA . 50476 1 156 . ALA . 50476 1 157 . LEU . 50476 1 158 . GLY . 50476 1 159 . LEU . 50476 1 160 . ASP . 50476 1 161 . ALA . 50476 1 162 . VAL . 50476 1 163 . PRO . 50476 1 164 . ILE . 50476 1 165 . GLU . 50476 1 166 . GLY . 50476 1 167 . PHE . 50476 1 168 . ASP . 50476 1 169 . ALA . 50476 1 170 . ALA . 50476 1 171 . ILE . 50476 1 172 . LEU . 50476 1 173 . ASP . 50476 1 174 . ALA . 50476 1 175 . GLU . 50476 1 176 . PHE . 50476 1 177 . GLY . 50476 1 178 . LEU . 50476 1 179 . LYS . 50476 1 180 . GLU . 50476 1 181 . LYS . 50476 1 182 . GLY . 50476 1 183 . TYR . 50476 1 184 . THR . 50476 1 185 . SER . 50476 1 186 . LEU . 50476 1 187 . VAL . 50476 1 188 . VAL . 50476 1 189 . VAL . 50476 1 190 . PRO . 50476 1 191 . VAL . 50476 1 192 . GLY . 50476 1 193 . HIS . 50476 1 194 . HIS . 50476 1 195 . SER . 50476 1 196 . VAL . 50476 1 197 . GLU . 50476 1 198 . ASP . 50476 1 199 . PHE . 50476 1 200 . ASN . 50476 1 201 . ALA . 50476 1 202 . THR . 50476 1 203 . LEU . 50476 1 204 . PRO . 50476 1 205 . LYS . 50476 1 206 . SER . 50476 1 207 . ARG . 50476 1 208 . LEU . 50476 1 209 . PRO . 50476 1 210 . GLN . 50476 1 211 . ASN . 50476 1 212 . ILE . 50476 1 213 . THR . 50476 1 214 . LEU . 50476 1 215 . THR . 50476 1 216 . GLU . 50476 1 217 . VAL . 50476 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 50476 1 . ASP 2 2 50476 1 . ILE 3 3 50476 1 . ILE 4 4 50476 1 . SER 5 5 50476 1 . VAL 6 6 50476 1 . ALA 7 7 50476 1 . LEU 8 8 50476 1 . LYS 9 9 50476 1 . ARG 10 10 50476 1 . HIS 11 11 50476 1 . SER 12 12 50476 1 . THR 13 13 50476 1 . LYS 14 14 50476 1 . ALA 15 15 50476 1 . PHE 16 16 50476 1 . ASP 17 17 50476 1 . ALA 18 18 50476 1 . SER 19 19 50476 1 . LYS 20 20 50476 1 . LYS 21 21 50476 1 . LEU 22 22 50476 1 . THR 23 23 50476 1 . PRO 24 24 50476 1 . GLU 25 25 50476 1 . GLN 26 26 50476 1 . ALA 27 27 50476 1 . GLU 28 28 50476 1 . GLN 29 29 50476 1 . ILE 30 30 50476 1 . LYS 31 31 50476 1 . THR 32 32 50476 1 . LEU 33 33 50476 1 . LEU 34 34 50476 1 . GLN 35 35 50476 1 . TYR 36 36 50476 1 . SER 37 37 50476 1 . PRO 38 38 50476 1 . SER 39 39 50476 1 . SER 40 40 50476 1 . THR 41 41 50476 1 . ASN 42 42 50476 1 . SER 43 43 50476 1 . GLN 44 44 50476 1 . PRO 45 45 50476 1 . TRP 46 46 50476 1 . HIS 47 47 50476 1 . PHE 48 48 50476 1 . ILE 49 49 50476 1 . VAL 50 50 50476 1 . ALA 51 51 50476 1 . SER 52 52 50476 1 . THR 53 53 50476 1 . GLU 54 54 50476 1 . GLU 55 55 50476 1 . GLY 56 56 50476 1 . LYS 57 57 50476 1 . ALA 58 58 50476 1 . ARG 59 59 50476 1 . VAL 60 60 50476 1 . ALA 61 61 50476 1 . LYS 62 62 50476 1 . SER 63 63 50476 1 . ALA 64 64 50476 1 . ALA 65 65 50476 1 . GLY 66 66 50476 1 . ASN 67 67 50476 1 . TYR 68 68 50476 1 . VAL 69 69 50476 1 . PHE 70 70 50476 1 . ASN 71 71 50476 1 . GLU 72 72 50476 1 . ARG 73 73 50476 1 . LYS 74 74 50476 1 . MET 75 75 50476 1 . LEU 76 76 50476 1 . ASP 77 77 50476 1 . ALA 78 78 50476 1 . SER 79 79 50476 1 . HIS 80 80 50476 1 . VAL 81 81 50476 1 . VAL 82 82 50476 1 . VAL 83 83 50476 1 . PHE 84 84 50476 1 . CYS 85 85 50476 1 . ALA 86 86 50476 1 . LYS 87 87 50476 1 . THR 88 88 50476 1 . ALA 89 89 50476 1 . MET 90 90 50476 1 . ASP 91 91 50476 1 . ASP 92 92 50476 1 . VAL 93 93 50476 1 . TRP 94 94 50476 1 . LEU 95 95 50476 1 . LYS 96 96 50476 1 . LEU 97 97 50476 1 . VAL 98 98 50476 1 . VAL 99 99 50476 1 . ASP 100 100 50476 1 . GLN 101 101 50476 1 . GLU 102 102 50476 1 . ASP 103 103 50476 1 . ALA 104 104 50476 1 . ASP 105 105 50476 1 . GLY 106 106 50476 1 . ARG 107 107 50476 1 . PHE 108 108 50476 1 . ALA 109 109 50476 1 . THR 110 110 50476 1 . PRO 111 111 50476 1 . GLU 112 112 50476 1 . ALA 113 113 50476 1 . LYS 114 114 50476 1 . ALA 115 115 50476 1 . ALA 116 116 50476 1 . ASN 117 117 50476 1 . ASP 118 118 50476 1 . LYS 119 119 50476 1 . GLY 120 120 50476 1 . ARG 121 121 50476 1 . LYS 122 122 50476 1 . PHE 123 123 50476 1 . PHE 124 124 50476 1 . ALA 125 125 50476 1 . ASP 126 126 50476 1 . MET 127 127 50476 1 . HIS 128 128 50476 1 . ARG 129 129 50476 1 . LYS 130 130 50476 1 . ASP 131 131 50476 1 . LEU 132 132 50476 1 . HIS 133 133 50476 1 . ASP 134 134 50476 1 . ASP 135 135 50476 1 . ALA 136 136 50476 1 . GLU 137 137 50476 1 . TRP 138 138 50476 1 . MET 139 139 50476 1 . ALA 140 140 50476 1 . LYS 141 141 50476 1 . GLN 142 142 50476 1 . VAL 143 143 50476 1 . TYR 144 144 50476 1 . LEU 145 145 50476 1 . ASN 146 146 50476 1 . VAL 147 147 50476 1 . GLY 148 148 50476 1 . ASN 149 149 50476 1 . PHE 150 150 50476 1 . LEU 151 151 50476 1 . LEU 152 152 50476 1 . GLY 153 153 50476 1 . VAL 154 154 50476 1 . ALA 155 155 50476 1 . ALA 156 156 50476 1 . LEU 157 157 50476 1 . GLY 158 158 50476 1 . LEU 159 159 50476 1 . ASP 160 160 50476 1 . ALA 161 161 50476 1 . VAL 162 162 50476 1 . PRO 163 163 50476 1 . ILE 164 164 50476 1 . GLU 165 165 50476 1 . GLY 166 166 50476 1 . PHE 167 167 50476 1 . ASP 168 168 50476 1 . ALA 169 169 50476 1 . ALA 170 170 50476 1 . ILE 171 171 50476 1 . LEU 172 172 50476 1 . ASP 173 173 50476 1 . ALA 174 174 50476 1 . GLU 175 175 50476 1 . PHE 176 176 50476 1 . GLY 177 177 50476 1 . LEU 178 178 50476 1 . LYS 179 179 50476 1 . GLU 180 180 50476 1 . LYS 181 181 50476 1 . GLY 182 182 50476 1 . TYR 183 183 50476 1 . THR 184 184 50476 1 . SER 185 185 50476 1 . LEU 186 186 50476 1 . VAL 187 187 50476 1 . VAL 188 188 50476 1 . VAL 189 189 50476 1 . PRO 190 190 50476 1 . VAL 191 191 50476 1 . GLY 192 192 50476 1 . HIS 193 193 50476 1 . HIS 194 194 50476 1 . SER 195 195 50476 1 . VAL 196 196 50476 1 . GLU 197 197 50476 1 . ASP 198 198 50476 1 . PHE 199 199 50476 1 . ASN 200 200 50476 1 . ALA 201 201 50476 1 . THR 202 202 50476 1 . LEU 203 203 50476 1 . PRO 204 204 50476 1 . LYS 205 205 50476 1 . SER 206 206 50476 1 . ARG 207 207 50476 1 . LEU 208 208 50476 1 . PRO 209 209 50476 1 . GLN 210 210 50476 1 . ASN 211 211 50476 1 . ILE 212 212 50476 1 . THR 213 213 50476 1 . LEU 214 214 50476 1 . THR 215 215 50476 1 . GLU 216 216 50476 1 . VAL 217 217 50476 1 stop_ save_ save_entity_FMN _Entity.Sf_category entity _Entity.Sf_framecode entity_FMN _Entity.Entry_ID 50476 _Entity.ID 2 _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 2 _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 50476 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN MONONUCLEOTIDE' BMRB 50476 2 FMN 'Three letter code' 50476 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 FMN $chem_comp_FMN 50476 2 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 50476 _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 'DH5 a' . . . . . . . . . . nfsB . 50476 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 50476 _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 BL21 . . plasmid . . pET11c . . . 50476 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 50476 _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 2020-06-19 _Chem_comp.Modified_date 2020-06-19 _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 . _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 . _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 50476 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 50476 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 50476 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 50476 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 50476 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 50476 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 50476 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 50476 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 50476 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 no no . . . . 33.864 . 7.225 . 13.583 . 2.118 -2.493 0.531 1 . 50476 FMN C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 33.031 . 6.319 . 13.062 . 2.713 -3.638 0.206 2 . 50476 FMN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 33.185 . 5.133 . 13.215 . 2.122 -4.677 0.445 3 . 50476 FMN N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 31.974 . 6.721 . 12.176 . 3.921 -3.721 -0.368 4 . 50476 FMN C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 31.788 . 8.007 . 11.826 . 4.636 -2.610 -0.664 5 . 50476 FMN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 30.899 . 8.358 . 11.037 . 5.732 -2.682 -1.185 6 . 50476 FMN C4A C4A C4A C4A . C . . N 0 . . . 1 no no . . . . 32.736 . 8.990 . 12.357 . 4.027 -1.305 -0.325 7 . 50476 FMN N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 32.559 . 10.279 . 12.130 . 4.631 -0.170 -0.566 8 . 50476 FMN C5A C5A C5A C5A . C . . N 0 . . . 1 yes no . . . . 33.345 . 11.186 . 12.722 . 4.051 0.995 -0.246 9 . 50476 FMN C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 33.122 . 12.607 . 12.487 . 4.718 2.206 -0.514 10 . 50476 FMN C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 33.814 . 13.518 . 13.226 . 4.131 3.392 -0.190 11 . 50476 FMN C7M C7M C7M C7M . C . . N 0 . . . 1 no no . . . . 33.489 . 15.018 . 13.122 . 4.850 4.683 -0.480 12 . 50476 FMN C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 34.893 . 13.117 . 14.090 . 2.874 3.423 0.405 13 . 50476 FMN C8M C8M C8M C8M . C . . N 0 . . . 1 no no . . . . 35.812 . 14.115 . 14.778 . 2.246 4.748 0.752 14 . 50476 FMN C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 35.153 . 11.792 . 14.273 . 2.197 2.255 0.678 15 . 50476 FMN C9A C9A C9A C9A . C . . N 0 . . . 1 yes no . . . . 34.382 . 10.809 . 13.674 . 2.774 1.029 0.359 16 . 50476 FMN N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 34.557 . 9.434 . 13.883 . 2.101 -0.144 0.631 17 . 50476 FMN C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 33.786 . 8.495 . 13.263 . 2.695 -1.325 0.304 18 . 50476 FMN C1' C1' C1' C1' . C . . N 0 . . . 1 no no . . . . 35.554 . 8.925 . 14.861 . 0.777 -0.119 1.258 19 . 50476 FMN C2' C2' C2' C2' . C . . S 0 . . . 1 no no . . . . 34.789 . 8.587 . 16.157 . -0.300 -0.060 0.173 20 . 50476 FMN O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 34.417 . 9.829 . 16.794 . -0.122 1.121 -0.611 21 . 50476 FMN C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 35.681 . 7.821 . 17.150 . -1.683 -0.035 0.827 22 . 50476 FMN O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 36.849 . 8.662 . 17.488 . -1.860 -1.217 1.611 23 . 50476 FMN C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 36.212 . 6.518 . 16.591 . -2.760 0.024 -0.258 24 . 50476 FMN O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 35.149 . 5.804 . 15.909 . -2.582 1.206 -1.042 25 . 50476 FMN C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 36.712 . 5.634 . 17.721 . -4.142 0.049 0.397 26 . 50476 FMN O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 35.604 . 5.252 . 18.579 . -5.149 -0.013 -0.615 27 . 50476 FMN P P P P . P . . N 0 . . . 1 no no . . . . 35.837 . 4.628 . 20.038 . -6.725 -0.007 -0.285 28 . 50476 FMN O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 36.585 . 5.692 . 20.802 . -7.053 1.180 0.536 29 . 50476 FMN O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 36.682 . 3.364 . 19.847 . -7.561 0.045 -1.660 30 . 50476 FMN O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 34.436 . 4.306 . 20.554 . -7.109 -1.344 0.526 31 . 50476 FMN HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 31.358 . 6.024 . 11.808 . 4.291 -4.593 -0.577 32 . 50476 FMN H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 32.417 . 12.933 . 11.737 . 5.695 2.195 -0.975 33 . 50476 FMN HM71 HM71 HM71 HM71 . H . . N 0 . . . 0 no no . . . . 32.733 . 15.283 . 13.876 . 4.585 5.031 -1.479 34 . 50476 FMN HM72 HM72 HM72 HM72 . H . . N 0 . . . 0 no no . . . . 34.403 . 15.604 . 13.297 . 4.560 5.434 0.255 35 . 50476 FMN HM73 HM73 HM73 HM73 . H . . N 0 . . . 0 no no . . . . 33.098 . 15.240 . 12.118 . 5.927 4.520 -0.427 36 . 50476 FMN HM81 HM81 HM81 HM81 . H . . N 0 . . . 0 no no . . . . 35.406 . 14.366 . 15.769 . 1.656 5.103 -0.093 37 . 50476 FMN HM82 HM82 HM82 HM82 . H . . N 0 . . . 0 no no . . . . 36.813 . 13.673 . 14.893 . 1.599 4.627 1.622 38 . 50476 FMN HM83 HM83 HM83 HM83 . H . . N 0 . . . 0 no no . . . . 35.883 . 15.028 . 14.169 . 3.028 5.473 0.979 39 . 50476 FMN H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 35.982 . 11.500 . 14.901 . 1.222 2.290 1.141 40 . 50476 FMN H1'1 H1'1 H1'1 H1'1 . H . . N 0 . . . 0 no no . . . . 36.043 . 8.023 . 14.466 . 0.642 -1.021 1.856 41 . 50476 FMN H1'2 H1'2 H1'2 H1'2 . H . . N 0 . . . 0 no no . . . . 36.313 . 9.696 . 15.061 . 0.695 0.758 1.899 42 . 50476 FMN H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 33.900 . 7.985 . 15.916 . -0.218 -0.938 -0.469 43 . 50476 FMN HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 33.943 . 9.644 . 17.597 . -0.183 1.942 -0.104 44 . 50476 FMN H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 35.100 . 7.613 . 18.061 . -1.765 0.842 1.469 45 . 50476 FMN HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 37.407 . 8.198 . 18.101 . -1.800 -2.038 1.104 46 . 50476 FMN H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 37.039 . 6.727 . 15.897 . -2.677 -0.853 -0.900 47 . 50476 FMN HO4' HO4' HO4' HO4' . H . . N 0 . . . 0 no no . . . . 35.488 . 4.988 . 15.561 . -2.642 2.027 -0.535 48 . 50476 FMN H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . 37.175 . 4.730 . 17.299 . -4.244 -0.807 1.064 49 . 50476 FMN H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . 37.458 . 6.185 . 18.312 . -4.257 0.971 0.967 50 . 50476 FMN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 37.533 . 3.487 . 20.251 . -8.520 0.051 -1.537 51 . 50476 FMN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . 34.244 . 4.849 . 21.309 . -6.921 -2.162 0.047 52 . 50476 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 no N 1 . 50476 FMN 2 . DOUB N1 C10 no N 2 . 50476 FMN 3 . DOUB C2 O2 no N 3 . 50476 FMN 4 . SING C2 N3 no N 4 . 50476 FMN 5 . SING N3 C4 no N 5 . 50476 FMN 6 . SING N3 HN3 no N 6 . 50476 FMN 7 . DOUB C4 O4 no N 7 . 50476 FMN 8 . SING C4 C4A no N 8 . 50476 FMN 9 . DOUB C4A N5 no N 9 . 50476 FMN 10 . SING C4A C10 no N 10 . 50476 FMN 11 . SING N5 C5A no N 11 . 50476 FMN 12 . DOUB C5A C6 yes N 12 . 50476 FMN 13 . SING C5A C9A yes N 13 . 50476 FMN 14 . SING C6 C7 yes N 14 . 50476 FMN 15 . SING C6 H6 no N 15 . 50476 FMN 16 . SING C7 C7M no N 16 . 50476 FMN 17 . DOUB C7 C8 yes N 17 . 50476 FMN 18 . SING C7M HM71 no N 18 . 50476 FMN 19 . SING C7M HM72 no N 19 . 50476 FMN 20 . SING C7M HM73 no N 20 . 50476 FMN 21 . SING C8 C8M no N 21 . 50476 FMN 22 . SING C8 C9 yes N 22 . 50476 FMN 23 . SING C8M HM81 no N 23 . 50476 FMN 24 . SING C8M HM82 no N 24 . 50476 FMN 25 . SING C8M HM83 no N 25 . 50476 FMN 26 . DOUB C9 C9A yes N 26 . 50476 FMN 27 . SING C9 H9 no N 27 . 50476 FMN 28 . SING C9A N10 no N 28 . 50476 FMN 29 . SING N10 C10 no N 29 . 50476 FMN 30 . SING N10 C1' no N 30 . 50476 FMN 31 . SING C1' C2' no N 31 . 50476 FMN 32 . SING C1' H1'1 no N 32 . 50476 FMN 33 . SING C1' H1'2 no N 33 . 50476 FMN 34 . SING C2' O2' no N 34 . 50476 FMN 35 . SING C2' C3' no N 35 . 50476 FMN 36 . SING C2' H2' no N 36 . 50476 FMN 37 . SING O2' HO2' no N 37 . 50476 FMN 38 . SING C3' O3' no N 38 . 50476 FMN 39 . SING C3' C4' no N 39 . 50476 FMN 40 . SING C3' H3' no N 40 . 50476 FMN 41 . SING O3' HO3' no N 41 . 50476 FMN 42 . SING C4' O4' no N 42 . 50476 FMN 43 . SING C4' C5' no N 43 . 50476 FMN 44 . SING C4' H4' no N 44 . 50476 FMN 45 . SING O4' HO4' no N 45 . 50476 FMN 46 . SING C5' O5' no N 46 . 50476 FMN 47 . SING C5' H5'1 no N 47 . 50476 FMN 48 . SING C5' H5'2 no N 48 . 50476 FMN 49 . SING O5' P no N 49 . 50476 FMN 50 . DOUB P O1P no N 50 . 50476 FMN 51 . SING P O2P no N 51 . 50476 FMN 52 . SING P O3P no N 52 . 50476 FMN 53 . SING O2P HOP2 no N 53 . 50476 FMN 54 . SING O3P HOP3 no N 54 . 50476 FMN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50476 _Sample.ID 1 _Sample.Name '13C15N2D sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'E. coli NfsB homodimer' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1 . . mM . . . . 50476 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50476 1 3 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 50476 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50476 1 5 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 1 . . uM . . . . 50476 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50476 _Sample.ID 2 _Sample.Name '15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'E. coli NfsB homodimer' '[U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50476 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50476 2 3 EDTA 'natural abundance' . . . . . . 0.05 . . mM . . . . 50476 2 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50476 2 5 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 1 . . uM . . . . 50476 2 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 50476 _Sample_condition_list.ID 1 _Sample_condition_list.Name CND80_37 _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' 0.025 . M 50476 1 pH 7.0 . pH 50476 1 pressure 1 . atm 50476 1 temperature 310 . K 50476 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50476 _Sample_condition_list.ID 2 _Sample_condition_list.Name CND_30 _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' 0.025 . M 50476 2 pH 7.0 . pH 50476 2 pressure 1 . atm 50476 2 temperature 305 . K 50476 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50476 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50476 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50476 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50476 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50476 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version V2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50476 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50476 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50476 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50476 _Software.ID 5 _Software.Type . _Software.Name DANGLE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50476 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50476 _Software.ID 6 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50476 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 50476 _Software.ID 7 _Software.Type . _Software.Name NMRView _Software.Version 5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50476 7 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 50476 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Mill Hill Varian 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50476 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Birmingham Varian 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 50476 _Experiment_list.ID 1 _Experiment_list.Details . 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 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50476 1 2 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50476 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 1 8 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 1 9 '3D 15N-separated NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50476 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 50476 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Indirect reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.658 internal indirect 0.25144953 . . . . . 50476 1 H 1 water protons . . . . ppm 4.658 internal direct 1 . . . . . 50476 1 N 15 water protons . . . . ppm 4.658 internal indirect 0.101329118 . . . . . 50476 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 50476 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'E. coli NfsB chemical shift' _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 . _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 'Differences between different 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 '3D HNCACB' . . . 50476 1 2 '3D HN(CO)CACB' . . . 50476 1 3 '2D 1H-15N HSQC' . . . 50476 1 4 '2D 1H-15N HSQC' . . . 50476 1 5 '3D HNCO' . . . 50476 1 6 '3D HNCA' . . . 50476 1 7 '3D HN(CO)CA' . . . 50476 1 8 '3D HN(CA)CO' . . . 50476 1 9 '3D 15N-separated NOESY' . . . 50476 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 2 $software_2 . . 50476 1 3 $software_3 . . 50476 1 7 $software_7 . . 50476 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 2 2 ASP C C 13 176.600 0.000 . 1 . . . . . 2 ASP C . 50476 1 2 . 1 . 1 2 2 ASP CA C 13 52.369 0.000 . 1 . . . . . 2 ASP CA . 50476 1 3 . 1 . 1 2 2 ASP CB C 13 40.716 0.000 . 1 . . . . . 2 ASP CB . 50476 1 4 . 1 . 1 3 3 ILE H H 1 8.542 0.011 . 1 . . . . . 3 ILE H . 50476 1 5 . 1 . 1 3 3 ILE C C 13 175.577 0.000 . 1 . . . . . 3 ILE C . 50476 1 6 . 1 . 1 3 3 ILE CA C 13 58.693 0.019 . 1 . . . . . 3 ILE CA . 50476 1 7 . 1 . 1 3 3 ILE CB C 13 38.875 0.004 . 1 . . . . . 3 ILE CB . 50476 1 8 . 1 . 1 3 3 ILE N N 15 121.798 0.023 . 1 . . . . . 3 ILE N . 50476 1 9 . 1 . 1 4 4 ILE H H 1 7.783 0.002 . 1 . . . . . 4 ILE H . 50476 1 10 . 1 . 1 4 4 ILE C C 13 177.637 0.000 . 1 . . . . . 4 ILE C . 50476 1 11 . 1 . 1 4 4 ILE CA C 13 61.059 0.000 . 1 . . . . . 4 ILE CA . 50476 1 12 . 1 . 1 4 4 ILE CB C 13 32.989 0.018 . 1 . . . . . 4 ILE CB . 50476 1 13 . 1 . 1 4 4 ILE N N 15 123.319 0.023 . 1 . . . . . 4 ILE N . 50476 1 14 . 1 . 1 5 5 SER H H 1 7.616 0.004 . 1 . . . . . 5 SER H . 50476 1 15 . 1 . 1 5 5 SER C C 13 176.804 0.000 . 1 . . . . . 5 SER C . 50476 1 16 . 1 . 1 5 5 SER CA C 13 61.706 0.042 . 1 . . . . . 5 SER CA . 50476 1 17 . 1 . 1 5 5 SER N N 15 115.100 0.025 . 1 . . . . . 5 SER N . 50476 1 18 . 1 . 1 6 6 VAL H H 1 7.230 0.003 . 1 . . . . . 6 VAL H . 50476 1 19 . 1 . 1 6 6 VAL C C 13 178.068 0.000 . 1 . . . . . 6 VAL C . 50476 1 20 . 1 . 1 6 6 VAL CA C 13 65.636 0.001 . 1 . . . . . 6 VAL CA . 50476 1 21 . 1 . 1 6 6 VAL CB C 13 30.412 0.009 . 1 . . . . . 6 VAL CB . 50476 1 22 . 1 . 1 6 6 VAL N N 15 119.227 0.028 . 1 . . . . . 6 VAL N . 50476 1 23 . 1 . 1 7 7 ALA H H 1 8.141 0.011 . 1 . . . . . 7 ALA H . 50476 1 24 . 1 . 1 7 7 ALA C C 13 178.707 0.000 . 1 . . . . . 7 ALA C . 50476 1 25 . 1 . 1 7 7 ALA CA C 13 54.904 0.018 . 1 . . . . . 7 ALA CA . 50476 1 26 . 1 . 1 7 7 ALA CB C 13 16.896 0.006 . 1 . . . . . 7 ALA CB . 50476 1 27 . 1 . 1 7 7 ALA N N 15 122.970 0.104 . 1 . . . . . 7 ALA N . 50476 1 28 . 1 . 1 8 8 LEU H H 1 7.836 0.006 . 1 . . . . . 8 LEU H . 50476 1 29 . 1 . 1 8 8 LEU C C 13 177.452 0.000 . 1 . . . . . 8 LEU C . 50476 1 30 . 1 . 1 8 8 LEU CA C 13 55.629 0.015 . 1 . . . . . 8 LEU CA . 50476 1 31 . 1 . 1 8 8 LEU CB C 13 41.033 0.009 . 1 . . . . . 8 LEU CB . 50476 1 32 . 1 . 1 8 8 LEU N N 15 113.915 0.039 . 1 . . . . . 8 LEU N . 50476 1 33 . 1 . 1 9 9 LYS H H 1 7.530 0.015 . 1 . . . . . 9 LYS H . 50476 1 34 . 1 . 1 9 9 LYS C C 13 178.046 0.000 . 1 . . . . . 9 LYS C . 50476 1 35 . 1 . 1 9 9 LYS CA C 13 55.960 0.032 . 1 . . . . . 9 LYS CA . 50476 1 36 . 1 . 1 9 9 LYS CB C 13 33.445 0.058 . 1 . . . . . 9 LYS CB . 50476 1 37 . 1 . 1 9 9 LYS N N 15 117.165 0.014 . 1 . . . . . 9 LYS N . 50476 1 38 . 1 . 1 10 10 ARG H H 1 7.954 0.004 . 1 . . . . . 10 ARG H . 50476 1 39 . 1 . 1 10 10 ARG CA C 13 56.369 0.000 . 1 . . . . . 10 ARG CA . 50476 1 40 . 1 . 1 10 10 ARG CB C 13 28.057 0.000 . 1 . . . . . 10 ARG CB . 50476 1 41 . 1 . 1 10 10 ARG N N 15 118.504 0.051 . 1 . . . . . 10 ARG N . 50476 1 42 . 1 . 1 11 11 HIS C C 13 174.653 0.000 . 1 . . . . . 11 HIS C . 50476 1 43 . 1 . 1 11 11 HIS CA C 13 54.815 0.000 . 1 . . . . . 11 HIS CA . 50476 1 44 . 1 . 1 11 11 HIS CB C 13 33.572 0.000 . 1 . . . . . 11 HIS CB . 50476 1 45 . 1 . 1 12 12 SER H H 1 10.039 0.007 . 1 . . . . . 12 SER H . 50476 1 46 . 1 . 1 12 12 SER C C 13 174.175 0.000 . 1 . . . . . 12 SER C . 50476 1 47 . 1 . 1 12 12 SER CA C 13 61.417 0.009 . 1 . . . . . 12 SER CA . 50476 1 48 . 1 . 1 12 12 SER CB C 13 63.014 0.016 . 1 . . . . . 12 SER CB . 50476 1 49 . 1 . 1 12 12 SER N N 15 120.812 0.019 . 1 . . . . . 12 SER N . 50476 1 50 . 1 . 1 13 13 THR H H 1 7.627 0.005 . 1 . . . . . 13 THR H . 50476 1 51 . 1 . 1 13 13 THR C C 13 173.243 0.000 . 1 . . . . . 13 THR C . 50476 1 52 . 1 . 1 13 13 THR CA C 13 63.848 0.007 . 1 . . . . . 13 THR CA . 50476 1 53 . 1 . 1 13 13 THR CB C 13 69.264 0.021 . 1 . . . . . 13 THR CB . 50476 1 54 . 1 . 1 13 13 THR N N 15 128.237 0.050 . 1 . . . . . 13 THR N . 50476 1 55 . 1 . 1 14 14 LYS H H 1 8.127 0.009 . 1 . . . . . 14 LYS H . 50476 1 56 . 1 . 1 14 14 LYS C C 13 176.707 0.000 . 1 . . . . . 14 LYS C . 50476 1 57 . 1 . 1 14 14 LYS CA C 13 53.204 0.022 . 1 . . . . . 14 LYS CA . 50476 1 58 . 1 . 1 14 14 LYS CB C 13 31.077 0.005 . 1 . . . . . 14 LYS CB . 50476 1 59 . 1 . 1 14 14 LYS N N 15 120.867 0.014 . 1 . . . . . 14 LYS N . 50476 1 60 . 1 . 1 15 15 ALA H H 1 6.856 0.006 . 1 . . . . . 15 ALA H . 50476 1 61 . 1 . 1 15 15 ALA C C 13 175.083 0.000 . 1 . . . . . 15 ALA C . 50476 1 62 . 1 . 1 15 15 ALA CA C 13 52.073 0.008 . 1 . . . . . 15 ALA CA . 50476 1 63 . 1 . 1 15 15 ALA CB C 13 20.159 0.019 . 1 . . . . . 15 ALA CB . 50476 1 64 . 1 . 1 15 15 ALA N N 15 119.614 0.016 . 1 . . . . . 15 ALA N . 50476 1 65 . 1 . 1 16 16 PHE H H 1 9.301 0.009 . 1 . . . . . 16 PHE H . 50476 1 66 . 1 . 1 16 16 PHE C C 13 174.394 0.000 . 1 . . . . . 16 PHE C . 50476 1 67 . 1 . 1 16 16 PHE CA C 13 57.685 0.012 . 1 . . . . . 16 PHE CA . 50476 1 68 . 1 . 1 16 16 PHE CB C 13 41.960 0.009 . 1 . . . . . 16 PHE CB . 50476 1 69 . 1 . 1 16 16 PHE N N 15 121.391 0.040 . 1 . . . . . 16 PHE N . 50476 1 70 . 1 . 1 17 17 ASP H H 1 8.981 0.003 . 1 . . . . . 17 ASP H . 50476 1 71 . 1 . 1 17 17 ASP C C 13 176.553 0.000 . 1 . . . . . 17 ASP C . 50476 1 72 . 1 . 1 17 17 ASP CA C 13 52.264 0.016 . 1 . . . . . 17 ASP CA . 50476 1 73 . 1 . 1 17 17 ASP CB C 13 40.695 0.007 . 1 . . . . . 17 ASP CB . 50476 1 74 . 1 . 1 17 17 ASP N N 15 119.202 0.030 . 1 . . . . . 17 ASP N . 50476 1 75 . 1 . 1 18 18 ALA H H 1 8.874 0.022 . 1 . . . . . 18 ALA H . 50476 1 76 . 1 . 1 18 18 ALA C C 13 177.842 0.000 . 1 . . . . . 18 ALA C . 50476 1 77 . 1 . 1 18 18 ALA CA C 13 53.185 0.010 . 1 . . . . . 18 ALA CA . 50476 1 78 . 1 . 1 18 18 ALA CB C 13 18.187 0.012 . 1 . . . . . 18 ALA CB . 50476 1 79 . 1 . 1 18 18 ALA N N 15 130.752 0.041 . 1 . . . . . 18 ALA N . 50476 1 80 . 1 . 1 19 19 SER H H 1 8.726 0.004 . 1 . . . . . 19 SER H . 50476 1 81 . 1 . 1 19 19 SER C C 13 174.615 0.000 . 1 . . . . . 19 SER C . 50476 1 82 . 1 . 1 19 19 SER CA C 13 58.884 0.011 . 1 . . . . . 19 SER CA . 50476 1 83 . 1 . 1 19 19 SER CB C 13 64.402 0.002 . 1 . . . . . 19 SER CB . 50476 1 84 . 1 . 1 19 19 SER N N 15 111.886 0.064 . 1 . . . . . 19 SER N . 50476 1 85 . 1 . 1 20 20 LYS H H 1 7.309 0.005 . 1 . . . . . 20 LYS H . 50476 1 86 . 1 . 1 20 20 LYS C C 13 175.171 0.000 . 1 . . . . . 20 LYS C . 50476 1 87 . 1 . 1 20 20 LYS CA C 13 55.201 0.017 . 1 . . . . . 20 LYS CA . 50476 1 88 . 1 . 1 20 20 LYS CB C 13 32.946 0.013 . 1 . . . . . 20 LYS CB . 50476 1 89 . 1 . 1 20 20 LYS N N 15 122.681 0.020 . 1 . . . . . 20 LYS N . 50476 1 90 . 1 . 1 21 21 LYS H H 1 8.505 0.027 . 1 . . . . . 21 LYS H . 50476 1 91 . 1 . 1 21 21 LYS C C 13 175.804 0.000 . 1 . . . . . 21 LYS C . 50476 1 92 . 1 . 1 21 21 LYS CA C 13 52.908 0.008 . 1 . . . . . 21 LYS CA . 50476 1 93 . 1 . 1 21 21 LYS CB C 13 33.659 0.022 . 1 . . . . . 21 LYS CB . 50476 1 94 . 1 . 1 21 21 LYS N N 15 122.844 0.037 . 1 . . . . . 21 LYS N . 50476 1 95 . 1 . 1 22 22 LEU H H 1 8.633 0.018 . 1 . . . . . 22 LEU H . 50476 1 96 . 1 . 1 22 22 LEU C C 13 178.112 0.000 . 1 . . . . . 22 LEU C . 50476 1 97 . 1 . 1 22 22 LEU CA C 13 56.206 0.097 . 1 . . . . . 22 LEU CA . 50476 1 98 . 1 . 1 22 22 LEU CB C 13 39.873 0.005 . 1 . . . . . 22 LEU CB . 50476 1 99 . 1 . 1 22 22 LEU N N 15 122.102 0.048 . 1 . . . . . 22 LEU N . 50476 1 100 . 1 . 1 23 23 THR H H 1 8.635 0.007 . 1 . . . . . 23 THR H . 50476 1 101 . 1 . 1 23 23 THR C C 13 173.702 0.000 . 1 . . . . . 23 THR C . 50476 1 102 . 1 . 1 23 23 THR CA C 13 59.831 0.000 . 1 . . . . . 23 THR CA . 50476 1 103 . 1 . 1 23 23 THR CB C 13 67.739 0.000 . 1 . . . . . 23 THR CB . 50476 1 104 . 1 . 1 23 23 THR N N 15 113.344 0.029 . 1 . . . . . 23 THR N . 50476 1 105 . 1 . 1 24 24 PRO C C 13 179.569 0.000 . 1 . . . . . 24 PRO C . 50476 1 106 . 1 . 1 24 24 PRO CA C 13 65.285 0.001 . 1 . . . . . 24 PRO CA . 50476 1 107 . 1 . 1 24 24 PRO CB C 13 30.700 0.000 . 1 . . . . . 24 PRO CB . 50476 1 108 . 1 . 1 25 25 GLU H H 1 8.374 0.012 . 1 . . . . . 25 GLU H . 50476 1 109 . 1 . 1 25 25 GLU N N 15 116.905 0.226 . 1 . . . . . 25 GLU N . 50476 1 110 . 1 . 1 26 26 GLN H H 1 7.739 0.006 . 1 . . . . . 26 GLN H . 50476 1 111 . 1 . 1 26 26 GLN C C 13 178.361 0.000 . 1 . . . . . 26 GLN C . 50476 1 112 . 1 . 1 26 26 GLN CA C 13 57.655 0.007 . 1 . . . . . 26 GLN CA . 50476 1 113 . 1 . 1 26 26 GLN CB C 13 27.582 0.007 . 1 . . . . . 26 GLN CB . 50476 1 114 . 1 . 1 26 26 GLN N N 15 119.500 0.018 . 1 . . . . . 26 GLN N . 50476 1 115 . 1 . 1 27 27 ALA H H 1 8.282 0.006 . 1 . . . . . 27 ALA H . 50476 1 116 . 1 . 1 27 27 ALA C C 13 178.984 0.000 . 1 . . . . . 27 ALA C . 50476 1 117 . 1 . 1 27 27 ALA CA C 13 54.534 0.007 . 1 . . . . . 27 ALA CA . 50476 1 118 . 1 . 1 27 27 ALA CB C 13 16.819 0.003 . 1 . . . . . 27 ALA CB . 50476 1 119 . 1 . 1 27 27 ALA N N 15 120.745 0.026 . 1 . . . . . 27 ALA N . 50476 1 120 . 1 . 1 28 28 GLU H H 1 7.443 0.012 . 1 . . . . . 28 GLU H . 50476 1 121 . 1 . 1 28 28 GLU C C 13 179.694 0.000 . 1 . . . . . 28 GLU C . 50476 1 122 . 1 . 1 28 28 GLU CA C 13 58.495 0.000 . 1 . . . . . 28 GLU CA . 50476 1 123 . 1 . 1 28 28 GLU CB C 13 28.543 0.001 . 1 . . . . . 28 GLU CB . 50476 1 124 . 1 . 1 28 28 GLU N N 15 115.262 0.047 . 1 . . . . . 28 GLU N . 50476 1 125 . 1 . 1 29 29 GLN H H 1 8.061 0.025 . 1 . . . . . 29 GLN H . 50476 1 126 . 1 . 1 29 29 GLN C C 13 178.691 0.000 . 1 . . . . . 29 GLN C . 50476 1 127 . 1 . 1 29 29 GLN CA C 13 59.227 0.012 . 1 . . . . . 29 GLN CA . 50476 1 128 . 1 . 1 29 29 GLN CB C 13 27.595 0.007 . 1 . . . . . 29 GLN CB . 50476 1 129 . 1 . 1 29 29 GLN N N 15 120.092 0.063 . 1 . . . . . 29 GLN N . 50476 1 130 . 1 . 1 30 30 ILE H H 1 8.192 0.009 . 1 . . . . . 30 ILE H . 50476 1 131 . 1 . 1 30 30 ILE C C 13 177.322 0.000 . 1 . . . . . 30 ILE C . 50476 1 132 . 1 . 1 30 30 ILE CA C 13 65.092 0.024 . 1 . . . . . 30 ILE CA . 50476 1 133 . 1 . 1 30 30 ILE CB C 13 36.754 0.023 . 1 . . . . . 30 ILE CB . 50476 1 134 . 1 . 1 30 30 ILE N N 15 112.634 0.090 . 1 . . . . . 30 ILE N . 50476 1 135 . 1 . 1 31 31 LYS H H 1 7.019 0.017 . 1 . . . . . 31 LYS H . 50476 1 136 . 1 . 1 31 31 LYS C C 13 177.978 0.000 . 1 . . . . . 31 LYS C . 50476 1 137 . 1 . 1 31 31 LYS CA C 13 60.080 0.001 . 1 . . . . . 31 LYS CA . 50476 1 138 . 1 . 1 31 31 LYS CB C 13 30.660 0.009 . 1 . . . . . 31 LYS CB . 50476 1 139 . 1 . 1 31 31 LYS N N 15 119.732 0.035 . 1 . . . . . 31 LYS N . 50476 1 140 . 1 . 1 32 32 THR H H 1 7.810 0.004 . 1 . . . . . 32 THR H . 50476 1 141 . 1 . 1 32 32 THR C C 13 175.927 0.000 . 1 . . . . . 32 THR C . 50476 1 142 . 1 . 1 32 32 THR CA C 13 67.039 0.009 . 1 . . . . . 32 THR CA . 50476 1 143 . 1 . 1 32 32 THR CB C 13 68.026 0.004 . 1 . . . . . 32 THR CB . 50476 1 144 . 1 . 1 32 32 THR N N 15 116.556 0.042 . 1 . . . . . 32 THR N . 50476 1 145 . 1 . 1 33 33 LEU H H 1 7.643 0.013 . 1 . . . . . 33 LEU H . 50476 1 146 . 1 . 1 33 33 LEU C C 13 180.712 0.000 . 1 . . . . . 33 LEU C . 50476 1 147 . 1 . 1 33 33 LEU CA C 13 56.937 0.009 . 1 . . . . . 33 LEU CA . 50476 1 148 . 1 . 1 33 33 LEU CB C 13 41.854 0.003 . 1 . . . . . 33 LEU CB . 50476 1 149 . 1 . 1 33 33 LEU N N 15 119.004 0.060 . 1 . . . . . 33 LEU N . 50476 1 150 . 1 . 1 34 34 LEU H H 1 7.139 0.004 . 1 . . . . . 34 LEU H . 50476 1 151 . 1 . 1 34 34 LEU C C 13 177.321 0.000 . 1 . . . . . 34 LEU C . 50476 1 152 . 1 . 1 34 34 LEU CA C 13 56.802 0.000 . 1 . . . . . 34 LEU CA . 50476 1 153 . 1 . 1 34 34 LEU CB C 13 38.656 0.005 . 1 . . . . . 34 LEU CB . 50476 1 154 . 1 . 1 34 34 LEU N N 15 119.541 0.081 . 1 . . . . . 34 LEU N . 50476 1 155 . 1 . 1 35 35 GLN H H 1 7.271 0.007 . 1 . . . . . 35 GLN H . 50476 1 156 . 1 . 1 35 35 GLN C C 13 179.022 0.000 . 1 . . . . . 35 GLN C . 50476 1 157 . 1 . 1 35 35 GLN CA C 13 57.619 0.007 . 1 . . . . . 35 GLN CA . 50476 1 158 . 1 . 1 35 35 GLN CB C 13 28.538 0.015 . 1 . . . . . 35 GLN CB . 50476 1 159 . 1 . 1 35 35 GLN N N 15 114.263 0.020 . 1 . . . . . 35 GLN N . 50476 1 160 . 1 . 1 36 36 TYR H H 1 8.030 0.006 . 1 . . . . . 36 TYR H . 50476 1 161 . 1 . 1 36 36 TYR C C 13 176.493 0.000 . 1 . . . . . 36 TYR C . 50476 1 162 . 1 . 1 36 36 TYR CA C 13 60.894 0.010 . 1 . . . . . 36 TYR CA . 50476 1 163 . 1 . 1 36 36 TYR CB C 13 36.367 0.040 . 1 . . . . . 36 TYR CB . 50476 1 164 . 1 . 1 36 36 TYR N N 15 110.170 0.026 . 1 . . . . . 36 TYR N . 50476 1 165 . 1 . 1 37 37 SER H H 1 6.718 0.006 . 1 . . . . . 37 SER H . 50476 1 166 . 1 . 1 37 37 SER C C 13 175.122 0.000 . 1 . . . . . 37 SER C . 50476 1 167 . 1 . 1 37 37 SER CA C 13 56.995 0.000 . 1 . . . . . 37 SER CA . 50476 1 168 . 1 . 1 37 37 SER CB C 13 64.443 0.000 . 1 . . . . . 37 SER CB . 50476 1 169 . 1 . 1 37 37 SER N N 15 117.306 0.065 . 1 . . . . . 37 SER N . 50476 1 170 . 1 . 1 38 38 PRO C C 13 173.892 0.000 . 1 . . . . . 38 PRO C . 50476 1 171 . 1 . 1 38 38 PRO CA C 13 63.707 0.000 . 1 . . . . . 38 PRO CA . 50476 1 172 . 1 . 1 38 38 PRO CB C 13 31.854 0.000 . 1 . . . . . 38 PRO CB . 50476 1 173 . 1 . 1 39 39 SER H H 1 6.907 0.006 . 1 . . . . . 39 SER H . 50476 1 174 . 1 . 1 39 39 SER C C 13 173.962 0.000 . 1 . . . . . 39 SER C . 50476 1 175 . 1 . 1 39 39 SER CA C 13 58.398 0.041 . 1 . . . . . 39 SER CA . 50476 1 176 . 1 . 1 39 39 SER CB C 13 65.038 0.012 . 1 . . . . . 39 SER CB . 50476 1 177 . 1 . 1 39 39 SER N N 15 105.419 0.045 . 1 . . . . . 39 SER N . 50476 1 178 . 1 . 1 40 40 SER H H 1 8.692 0.003 . 1 . . . . . 40 SER H . 50476 1 179 . 1 . 1 40 40 SER CA C 13 59.092 0.000 . 1 . . . . . 40 SER CA . 50476 1 180 . 1 . 1 40 40 SER CB C 13 62.976 0.000 . 1 . . . . . 40 SER CB . 50476 1 181 . 1 . 1 40 40 SER N N 15 117.479 0.045 . 1 . . . . . 40 SER N . 50476 1 182 . 1 . 1 41 41 THR C C 13 173.881 0.000 . 1 . . . . . 41 THR C . 50476 1 183 . 1 . 1 41 41 THR CA C 13 63.623 0.000 . 1 . . . . . 41 THR CA . 50476 1 184 . 1 . 1 41 41 THR CB C 13 70.789 0.000 . 1 . . . . . 41 THR CB . 50476 1 185 . 1 . 1 42 42 ASN H H 1 8.743 0.008 . 1 . . . . . 42 ASN H . 50476 1 186 . 1 . 1 42 42 ASN C C 13 175.838 0.000 . 1 . . . . . 42 ASN C . 50476 1 187 . 1 . 1 42 42 ASN CA C 13 53.458 0.027 . 1 . . . . . 42 ASN CA . 50476 1 188 . 1 . 1 42 42 ASN CB C 13 37.880 0.019 . 1 . . . . . 42 ASN CB . 50476 1 189 . 1 . 1 42 42 ASN N N 15 120.138 0.031 . 1 . . . . . 42 ASN N . 50476 1 190 . 1 . 1 43 43 SER H H 1 7.413 0.011 . 1 . . . . . 43 SER H . 50476 1 191 . 1 . 1 43 43 SER C C 13 172.273 0.000 . 1 . . . . . 43 SER C . 50476 1 192 . 1 . 1 43 43 SER CA C 13 61.267 0.013 . 1 . . . . . 43 SER CA . 50476 1 193 . 1 . 1 43 43 SER CB C 13 63.174 0.010 . 1 . . . . . 43 SER CB . 50476 1 194 . 1 . 1 43 43 SER N N 15 110.649 0.069 . 1 . . . . . 43 SER N . 50476 1 195 . 1 . 1 44 44 GLN H H 1 8.117 0.015 . 1 . . . . . 44 GLN H . 50476 1 196 . 1 . 1 44 44 GLN CA C 13 53.832 0.000 . 1 . . . . . 44 GLN CA . 50476 1 197 . 1 . 1 44 44 GLN CB C 13 29.993 0.000 . 1 . . . . . 44 GLN CB . 50476 1 198 . 1 . 1 44 44 GLN N N 15 112.403 0.031 . 1 . . . . . 44 GLN N . 50476 1 199 . 1 . 1 45 45 PRO C C 13 175.926 0.000 . 1 . . . . . 45 PRO C . 50476 1 200 . 1 . 1 45 45 PRO CA C 13 62.489 0.000 . 1 . . . . . 45 PRO CA . 50476 1 201 . 1 . 1 45 45 PRO CB C 13 27.714 0.000 . 1 . . . . . 45 PRO CB . 50476 1 202 . 1 . 1 46 46 TRP H H 1 8.633 0.006 . 1 . . . . . 46 TRP H . 50476 1 203 . 1 . 1 46 46 TRP C C 13 175.182 0.000 . 1 . . . . . 46 TRP C . 50476 1 204 . 1 . 1 46 46 TRP CA C 13 51.739 0.025 . 1 . . . . . 46 TRP CA . 50476 1 205 . 1 . 1 46 46 TRP CB C 13 32.169 0.000 . 1 . . . . . 46 TRP CB . 50476 1 206 . 1 . 1 46 46 TRP N N 15 117.816 0.044 . 1 . . . . . 46 TRP N . 50476 1 207 . 1 . 1 47 47 HIS H H 1 7.917 0.009 . 1 . . . . . 47 HIS H . 50476 1 208 . 1 . 1 47 47 HIS C C 13 171.288 0.000 . 1 . . . . . 47 HIS C . 50476 1 209 . 1 . 1 47 47 HIS CA C 13 53.765 0.010 . 1 . . . . . 47 HIS CA . 50476 1 210 . 1 . 1 47 47 HIS CB C 13 31.432 0.010 . 1 . . . . . 47 HIS CB . 50476 1 211 . 1 . 1 47 47 HIS N N 15 117.348 0.106 . 1 . . . . . 47 HIS N . 50476 1 212 . 1 . 1 48 48 PHE H H 1 8.432 0.004 . 1 . . . . . 48 PHE H . 50476 1 213 . 1 . 1 48 48 PHE C C 13 174.889 0.000 . 1 . . . . . 48 PHE C . 50476 1 214 . 1 . 1 48 48 PHE CA C 13 53.618 0.028 . 1 . . . . . 48 PHE CA . 50476 1 215 . 1 . 1 48 48 PHE CB C 13 40.574 0.021 . 1 . . . . . 48 PHE CB . 50476 1 216 . 1 . 1 48 48 PHE N N 15 123.567 0.064 . 1 . . . . . 48 PHE N . 50476 1 217 . 1 . 1 49 49 ILE H H 1 8.317 0.015 . 1 . . . . . 49 ILE H . 50476 1 218 . 1 . 1 49 49 ILE C C 13 175.387 0.000 . 1 . . . . . 49 ILE C . 50476 1 219 . 1 . 1 49 49 ILE CA C 13 58.683 0.017 . 1 . . . . . 49 ILE CA . 50476 1 220 . 1 . 1 49 49 ILE CB C 13 38.307 0.003 . 1 . . . . . 49 ILE CB . 50476 1 221 . 1 . 1 49 49 ILE N N 15 122.529 0.052 . 1 . . . . . 49 ILE N . 50476 1 222 . 1 . 1 50 50 VAL H H 1 9.061 0.005 . 1 . . . . . 50 VAL H . 50476 1 223 . 1 . 1 50 50 VAL C C 13 174.693 0.000 . 1 . . . . . 50 VAL C . 50476 1 224 . 1 . 1 50 50 VAL CA C 13 60.794 0.015 . 1 . . . . . 50 VAL CA . 50476 1 225 . 1 . 1 50 50 VAL CB C 13 31.650 0.032 . 1 . . . . . 50 VAL CB . 50476 1 226 . 1 . 1 50 50 VAL N N 15 126.266 0.014 . 1 . . . . . 50 VAL N . 50476 1 227 . 1 . 1 51 51 ALA H H 1 9.549 0.005 . 1 . . . . . 51 ALA H . 50476 1 228 . 1 . 1 51 51 ALA C C 13 175.951 0.000 . 1 . . . . . 51 ALA C . 50476 1 229 . 1 . 1 51 51 ALA CA C 13 49.465 0.020 . 1 . . . . . 51 ALA CA . 50476 1 230 . 1 . 1 51 51 ALA CB C 13 18.875 0.002 . 1 . . . . . 51 ALA CB . 50476 1 231 . 1 . 1 51 51 ALA N N 15 132.142 0.077 . 1 . . . . . 51 ALA N . 50476 1 232 . 1 . 1 52 52 SER H H 1 9.325 0.005 . 1 . . . . . 52 SER H . 50476 1 233 . 1 . 1 52 52 SER C C 13 174.805 0.000 . 1 . . . . . 52 SER C . 50476 1 234 . 1 . 1 52 52 SER CA C 13 57.544 0.017 . 1 . . . . . 52 SER CA . 50476 1 235 . 1 . 1 52 52 SER CB C 13 63.439 0.062 . 1 . . . . . 52 SER CB . 50476 1 236 . 1 . 1 52 52 SER N N 15 116.234 0.021 . 1 . . . . . 52 SER N . 50476 1 237 . 1 . 1 53 53 THR H H 1 7.637 0.013 . 1 . . . . . 53 THR H . 50476 1 238 . 1 . 1 53 53 THR C C 13 175.259 0.000 . 1 . . . . . 53 THR C . 50476 1 239 . 1 . 1 53 53 THR CA C 13 60.467 0.025 . 1 . . . . . 53 THR CA . 50476 1 240 . 1 . 1 53 53 THR CB C 13 71.055 0.000 . 1 . . . . . 53 THR CB . 50476 1 241 . 1 . 1 53 53 THR N N 15 114.236 0.066 . 1 . . . . . 53 THR N . 50476 1 242 . 1 . 1 54 54 GLU H H 1 9.010 0.018 . 1 . . . . . 54 GLU H . 50476 1 243 . 1 . 1 54 54 GLU C C 13 179.831 0.000 . 1 . . . . . 54 GLU C . 50476 1 244 . 1 . 1 54 54 GLU CA C 13 59.666 0.003 . 1 . . . . . 54 GLU CA . 50476 1 245 . 1 . 1 54 54 GLU CB C 13 28.184 0.003 . 1 . . . . . 54 GLU CB . 50476 1 246 . 1 . 1 54 54 GLU N N 15 121.846 0.028 . 1 . . . . . 54 GLU N . 50476 1 247 . 1 . 1 55 55 GLU H H 1 9.023 0.026 . 1 . . . . . 55 GLU H . 50476 1 248 . 1 . 1 55 55 GLU C C 13 179.043 0.000 . 1 . . . . . 55 GLU C . 50476 1 249 . 1 . 1 55 55 GLU CA C 13 59.146 0.008 . 1 . . . . . 55 GLU CA . 50476 1 250 . 1 . 1 55 55 GLU CB C 13 28.295 0.015 . 1 . . . . . 55 GLU CB . 50476 1 251 . 1 . 1 55 55 GLU N N 15 119.076 0.047 . 1 . . . . . 55 GLU N . 50476 1 252 . 1 . 1 56 56 GLY H H 1 8.871 0.014 . 1 . . . . . 56 GLY H . 50476 1 253 . 1 . 1 56 56 GLY C C 13 175.987 0.000 . 1 . . . . . 56 GLY C . 50476 1 254 . 1 . 1 56 56 GLY CA C 13 47.043 0.012 . 1 . . . . . 56 GLY CA . 50476 1 255 . 1 . 1 56 56 GLY N N 15 109.969 0.046 . 1 . . . . . 56 GLY N . 50476 1 256 . 1 . 1 57 57 LYS H H 1 8.391 0.004 . 1 . . . . . 57 LYS H . 50476 1 257 . 1 . 1 57 57 LYS C C 13 178.599 0.000 . 1 . . . . . 57 LYS C . 50476 1 258 . 1 . 1 57 57 LYS CA C 13 60.630 0.000 . 1 . . . . . 57 LYS CA . 50476 1 259 . 1 . 1 57 57 LYS CB C 13 30.466 0.004 . 1 . . . . . 57 LYS CB . 50476 1 260 . 1 . 1 57 57 LYS N N 15 120.077 0.041 . 1 . . . . . 57 LYS N . 50476 1 261 . 1 . 1 58 58 ALA H H 1 7.800 0.004 . 1 . . . . . 58 ALA H . 50476 1 262 . 1 . 1 58 58 ALA C C 13 180.592 0.000 . 1 . . . . . 58 ALA C . 50476 1 263 . 1 . 1 58 58 ALA CA C 13 54.692 0.016 . 1 . . . . . 58 ALA CA . 50476 1 264 . 1 . 1 58 58 ALA CB C 13 16.769 0.001 . 1 . . . . . 58 ALA CB . 50476 1 265 . 1 . 1 58 58 ALA N N 15 120.276 0.021 . 1 . . . . . 58 ALA N . 50476 1 266 . 1 . 1 59 59 ARG H H 1 7.655 0.008 . 1 . . . . . 59 ARG H . 50476 1 267 . 1 . 1 59 59 ARG C C 13 178.140 0.000 . 1 . . . . . 59 ARG C . 50476 1 268 . 1 . 1 59 59 ARG CA C 13 59.746 0.016 . 1 . . . . . 59 ARG CA . 50476 1 269 . 1 . 1 59 59 ARG CB C 13 30.826 0.021 . 1 . . . . . 59 ARG CB . 50476 1 270 . 1 . 1 59 59 ARG N N 15 117.345 0.117 . 1 . . . . . 59 ARG N . 50476 1 271 . 1 . 1 60 60 VAL H H 1 7.500 0.013 . 1 . . . . . 60 VAL H . 50476 1 272 . 1 . 1 60 60 VAL C C 13 178.888 0.000 . 1 . . . . . 60 VAL C . 50476 1 273 . 1 . 1 60 60 VAL CA C 13 65.565 0.009 . 1 . . . . . 60 VAL CA . 50476 1 274 . 1 . 1 60 60 VAL CB C 13 30.834 0.019 . 1 . . . . . 60 VAL CB . 50476 1 275 . 1 . 1 60 60 VAL N N 15 117.119 0.027 . 1 . . . . . 60 VAL N . 50476 1 276 . 1 . 1 61 61 ALA H H 1 8.670 0.004 . 1 . . . . . 61 ALA H . 50476 1 277 . 1 . 1 61 61 ALA C C 13 179.374 0.000 . 1 . . . . . 61 ALA C . 50476 1 278 . 1 . 1 61 61 ALA CA C 13 53.729 0.003 . 1 . . . . . 61 ALA CA . 50476 1 279 . 1 . 1 61 61 ALA CB C 13 17.612 0.009 . 1 . . . . . 61 ALA CB . 50476 1 280 . 1 . 1 61 61 ALA N N 15 121.395 0.022 . 1 . . . . . 61 ALA N . 50476 1 281 . 1 . 1 62 62 LYS H H 1 7.417 0.009 . 1 . . . . . 62 LYS H . 50476 1 282 . 1 . 1 62 62 LYS C C 13 177.605 0.000 . 1 . . . . . 62 LYS C . 50476 1 283 . 1 . 1 62 62 LYS CA C 13 59.081 0.003 . 1 . . . . . 62 LYS CA . 50476 1 284 . 1 . 1 62 62 LYS CB C 13 31.687 0.018 . 1 . . . . . 62 LYS CB . 50476 1 285 . 1 . 1 62 62 LYS N N 15 120.777 0.080 . 1 . . . . . 62 LYS N . 50476 1 286 . 1 . 1 63 63 SER H H 1 8.112 0.004 . 1 . . . . . 63 SER H . 50476 1 287 . 1 . 1 63 63 SER C C 13 175.265 0.000 . 1 . . . . . 63 SER C . 50476 1 288 . 1 . 1 63 63 SER CA C 13 60.299 0.014 . 1 . . . . . 63 SER CA . 50476 1 289 . 1 . 1 63 63 SER CB C 13 64.056 0.019 . 1 . . . . . 63 SER CB . 50476 1 290 . 1 . 1 63 63 SER N N 15 110.583 0.045 . 1 . . . . . 63 SER N . 50476 1 291 . 1 . 1 64 64 ALA H H 1 8.034 0.008 . 1 . . . . . 64 ALA H . 50476 1 292 . 1 . 1 64 64 ALA C C 13 173.743 0.000 . 1 . . . . . 64 ALA C . 50476 1 293 . 1 . 1 64 64 ALA CA C 13 50.589 0.019 . 1 . . . . . 64 ALA CA . 50476 1 294 . 1 . 1 64 64 ALA CB C 13 15.542 0.018 . 1 . . . . . 64 ALA CB . 50476 1 295 . 1 . 1 64 64 ALA N N 15 131.205 0.083 . 1 . . . . . 64 ALA N . 50476 1 296 . 1 . 1 65 65 ALA H H 1 6.967 0.004 . 1 . . . . . 65 ALA H . 50476 1 297 . 1 . 1 65 65 ALA C C 13 179.283 0.000 . 1 . . . . . 65 ALA C . 50476 1 298 . 1 . 1 65 65 ALA CA C 13 50.661 0.054 . 1 . . . . . 65 ALA CA . 50476 1 299 . 1 . 1 65 65 ALA CB C 13 20.897 0.010 . 1 . . . . . 65 ALA CB . 50476 1 300 . 1 . 1 65 65 ALA N N 15 120.267 0.051 . 1 . . . . . 65 ALA N . 50476 1 301 . 1 . 1 66 66 GLY H H 1 8.920 0.021 . 1 . . . . . 66 GLY H . 50476 1 302 . 1 . 1 66 66 GLY C C 13 176.792 0.000 . 1 . . . . . 66 GLY C . 50476 1 303 . 1 . 1 66 66 GLY CA C 13 46.573 0.000 . 1 . . . . . 66 GLY CA . 50476 1 304 . 1 . 1 66 66 GLY N N 15 109.634 0.020 . 1 . . . . . 66 GLY N . 50476 1 305 . 1 . 1 67 67 ASN C C 13 175.584 0.000 . 1 . . . . . 67 ASN C . 50476 1 306 . 1 . 1 67 67 ASN CA C 13 54.591 0.000 . 1 . . . . . 67 ASN CA . 50476 1 307 . 1 . 1 67 67 ASN CB C 13 37.849 0.000 . 1 . . . . . 67 ASN CB . 50476 1 308 . 1 . 1 68 68 TYR H H 1 7.658 0.001 . 1 . . . . . 68 TYR H . 50476 1 309 . 1 . 1 68 68 TYR C C 13 176.433 0.000 . 1 . . . . . 68 TYR C . 50476 1 310 . 1 . 1 68 68 TYR CA C 13 56.014 0.011 . 1 . . . . . 68 TYR CA . 50476 1 311 . 1 . 1 68 68 TYR CB C 13 37.066 0.020 . 1 . . . . . 68 TYR CB . 50476 1 312 . 1 . 1 68 68 TYR N N 15 116.256 0.079 . 1 . . . . . 68 TYR N . 50476 1 313 . 1 . 1 69 69 VAL H H 1 7.243 0.004 . 1 . . . . . 69 VAL H . 50476 1 314 . 1 . 1 69 69 VAL C C 13 177.443 0.000 . 1 . . . . . 69 VAL C . 50476 1 315 . 1 . 1 69 69 VAL CA C 13 64.687 0.017 . 1 . . . . . 69 VAL CA . 50476 1 316 . 1 . 1 69 69 VAL CB C 13 31.099 0.004 . 1 . . . . . 69 VAL CB . 50476 1 317 . 1 . 1 69 69 VAL N N 15 119.959 0.026 . 1 . . . . . 69 VAL N . 50476 1 318 . 1 . 1 70 70 PHE H H 1 7.664 0.005 . 1 . . . . . 70 PHE H . 50476 1 319 . 1 . 1 70 70 PHE C C 13 176.215 0.000 . 1 . . . . . 70 PHE C . 50476 1 320 . 1 . 1 70 70 PHE CA C 13 58.359 0.028 . 1 . . . . . 70 PHE CA . 50476 1 321 . 1 . 1 70 70 PHE CB C 13 37.162 0.048 . 1 . . . . . 70 PHE CB . 50476 1 322 . 1 . 1 70 70 PHE N N 15 118.201 0.076 . 1 . . . . . 70 PHE N . 50476 1 323 . 1 . 1 71 71 ASN H H 1 8.273 0.016 . 1 . . . . . 71 ASN H . 50476 1 324 . 1 . 1 71 71 ASN C C 13 174.984 0.000 . 1 . . . . . 71 ASN C . 50476 1 325 . 1 . 1 71 71 ASN CA C 13 52.714 0.022 . 1 . . . . . 71 ASN CA . 50476 1 326 . 1 . 1 71 71 ASN CB C 13 39.825 0.009 . 1 . . . . . 71 ASN CB . 50476 1 327 . 1 . 1 71 71 ASN N N 15 117.233 0.034 . 1 . . . . . 71 ASN N . 50476 1 328 . 1 . 1 72 72 GLU H H 1 8.127 0.008 . 1 . . . . . 72 GLU H . 50476 1 329 . 1 . 1 72 72 GLU C C 13 176.107 0.000 . 1 . . . . . 72 GLU C . 50476 1 330 . 1 . 1 72 72 GLU CA C 13 61.021 0.016 . 1 . . . . . 72 GLU CA . 50476 1 331 . 1 . 1 72 72 GLU CB C 13 30.091 0.005 . 1 . . . . . 72 GLU CB . 50476 1 332 . 1 . 1 72 72 GLU N N 15 123.160 0.033 . 1 . . . . . 72 GLU N . 50476 1 333 . 1 . 1 73 73 ARG H H 1 8.798 0.008 . 1 . . . . . 73 ARG H . 50476 1 334 . 1 . 1 73 73 ARG C C 13 178.274 0.000 . 1 . . . . . 73 ARG C . 50476 1 335 . 1 . 1 73 73 ARG CA C 13 59.912 0.011 . 1 . . . . . 73 ARG CA . 50476 1 336 . 1 . 1 73 73 ARG CB C 13 28.011 0.001 . 1 . . . . . 73 ARG CB . 50476 1 337 . 1 . 1 73 73 ARG N N 15 116.078 0.046 . 1 . . . . . 73 ARG N . 50476 1 338 . 1 . 1 74 74 LYS H H 1 7.373 0.009 . 1 . . . . . 74 LYS H . 50476 1 339 . 1 . 1 74 74 LYS C C 13 175.477 0.000 . 1 . . . . . 74 LYS C . 50476 1 340 . 1 . 1 74 74 LYS CA C 13 59.589 0.013 . 1 . . . . . 74 LYS CA . 50476 1 341 . 1 . 1 74 74 LYS CB C 13 32.997 0.011 . 1 . . . . . 74 LYS CB . 50476 1 342 . 1 . 1 74 74 LYS N N 15 116.495 0.027 . 1 . . . . . 74 LYS N . 50476 1 343 . 1 . 1 75 75 MET H H 1 6.669 0.005 . 1 . . . . . 75 MET H . 50476 1 344 . 1 . 1 75 75 MET C C 13 174.793 0.000 . 1 . . . . . 75 MET C . 50476 1 345 . 1 . 1 75 75 MET CA C 13 57.795 0.017 . 1 . . . . . 75 MET CA . 50476 1 346 . 1 . 1 75 75 MET CB C 13 32.710 0.000 . 1 . . . . . 75 MET CB . 50476 1 347 . 1 . 1 75 75 MET N N 15 109.648 0.017 . 1 . . . . . 75 MET N . 50476 1 348 . 1 . 1 76 76 LEU H H 1 7.167 0.004 . 1 . . . . . 76 LEU H . 50476 1 349 . 1 . 1 76 76 LEU C C 13 179.641 0.000 . 1 . . . . . 76 LEU C . 50476 1 350 . 1 . 1 76 76 LEU CA C 13 56.337 0.006 . 1 . . . . . 76 LEU CA . 50476 1 351 . 1 . 1 76 76 LEU CB C 13 42.896 0.003 . 1 . . . . . 76 LEU CB . 50476 1 352 . 1 . 1 76 76 LEU N N 15 111.945 0.023 . 1 . . . . . 76 LEU N . 50476 1 353 . 1 . 1 77 77 ASP H H 1 8.218 0.011 . 1 . . . . . 77 ASP H . 50476 1 354 . 1 . 1 77 77 ASP C C 13 175.589 0.000 . 1 . . . . . 77 ASP C . 50476 1 355 . 1 . 1 77 77 ASP CA C 13 55.303 0.009 . 1 . . . . . 77 ASP CA . 50476 1 356 . 1 . 1 77 77 ASP CB C 13 40.971 0.011 . 1 . . . . . 77 ASP CB . 50476 1 357 . 1 . 1 77 77 ASP N N 15 116.733 0.061 . 1 . . . . . 77 ASP N . 50476 1 358 . 1 . 1 78 78 ALA H H 1 6.063 0.003 . 1 . . . . . 78 ALA H . 50476 1 359 . 1 . 1 78 78 ALA C C 13 174.604 0.000 . 1 . . . . . 78 ALA C . 50476 1 360 . 1 . 1 78 78 ALA CA C 13 51.294 0.008 . 1 . . . . . 78 ALA CA . 50476 1 361 . 1 . 1 78 78 ALA CB C 13 18.376 0.003 . 1 . . . . . 78 ALA CB . 50476 1 362 . 1 . 1 78 78 ALA N N 15 118.512 0.028 . 1 . . . . . 78 ALA N . 50476 1 363 . 1 . 1 79 79 SER H H 1 6.926 0.004 . 1 . . . . . 79 SER H . 50476 1 364 . 1 . 1 79 79 SER C C 13 175.101 0.000 . 1 . . . . . 79 SER C . 50476 1 365 . 1 . 1 79 79 SER CA C 13 60.020 0.022 . 1 . . . . . 79 SER CA . 50476 1 366 . 1 . 1 79 79 SER CB C 13 63.922 0.070 . 1 . . . . . 79 SER CB . 50476 1 367 . 1 . 1 79 79 SER N N 15 110.479 0.028 . 1 . . . . . 79 SER N . 50476 1 368 . 1 . 1 80 80 HIS H H 1 8.113 0.003 . 1 . . . . . 80 HIS H . 50476 1 369 . 1 . 1 80 80 HIS C C 13 173.594 0.000 . 1 . . . . . 80 HIS C . 50476 1 370 . 1 . 1 80 80 HIS CA C 13 54.803 0.000 . 1 . . . . . 80 HIS CA . 50476 1 371 . 1 . 1 80 80 HIS CB C 13 34.482 0.003 . 1 . . . . . 80 HIS CB . 50476 1 372 . 1 . 1 80 80 HIS N N 15 116.125 0.043 . 1 . . . . . 80 HIS N . 50476 1 373 . 1 . 1 81 81 VAL H H 1 9.176 0.008 . 1 . . . . . 81 VAL H . 50476 1 374 . 1 . 1 81 81 VAL C C 13 173.707 0.000 . 1 . . . . . 81 VAL C . 50476 1 375 . 1 . 1 81 81 VAL CA C 13 61.321 0.008 . 1 . . . . . 81 VAL CA . 50476 1 376 . 1 . 1 81 81 VAL CB C 13 33.411 0.009 . 1 . . . . . 81 VAL CB . 50476 1 377 . 1 . 1 81 81 VAL N N 15 121.605 0.033 . 1 . . . . . 81 VAL N . 50476 1 378 . 1 . 1 82 82 VAL H H 1 7.816 0.009 . 1 . . . . . 82 VAL H . 50476 1 379 . 1 . 1 82 82 VAL C C 13 174.970 0.000 . 1 . . . . . 82 VAL C . 50476 1 380 . 1 . 1 82 82 VAL CA C 13 60.693 0.008 . 1 . . . . . 82 VAL CA . 50476 1 381 . 1 . 1 82 82 VAL CB C 13 31.911 0.008 . 1 . . . . . 82 VAL CB . 50476 1 382 . 1 . 1 82 82 VAL N N 15 127.507 0.146 . 1 . . . . . 82 VAL N . 50476 1 383 . 1 . 1 83 83 VAL H H 1 9.797 0.004 . 1 . . . . . 83 VAL H . 50476 1 384 . 1 . 1 83 83 VAL C C 13 175.469 0.000 . 1 . . . . . 83 VAL C . 50476 1 385 . 1 . 1 83 83 VAL CA C 13 60.975 0.040 . 1 . . . . . 83 VAL CA . 50476 1 386 . 1 . 1 83 83 VAL CB C 13 31.845 0.001 . 1 . . . . . 83 VAL CB . 50476 1 387 . 1 . 1 83 83 VAL N N 15 127.747 0.013 . 1 . . . . . 83 VAL N . 50476 1 388 . 1 . 1 84 84 PHE H H 1 9.368 0.005 . 1 . . . . . 84 PHE H . 50476 1 389 . 1 . 1 84 84 PHE C C 13 175.241 0.000 . 1 . . . . . 84 PHE C . 50476 1 390 . 1 . 1 84 84 PHE CA C 13 58.249 0.001 . 1 . . . . . 84 PHE CA . 50476 1 391 . 1 . 1 84 84 PHE CB C 13 38.600 0.044 . 1 . . . . . 84 PHE CB . 50476 1 392 . 1 . 1 84 84 PHE N N 15 126.364 0.060 . 1 . . . . . 84 PHE N . 50476 1 393 . 1 . 1 85 85 CYS H H 1 8.411 0.025 . 1 . . . . . 85 CYS H . 50476 1 394 . 1 . 1 85 85 CYS C C 13 173.304 0.000 . 1 . . . . . 85 CYS C . 50476 1 395 . 1 . 1 85 85 CYS CA C 13 55.519 0.020 . 1 . . . . . 85 CYS CA . 50476 1 396 . 1 . 1 85 85 CYS CB C 13 29.865 0.009 . 1 . . . . . 85 CYS CB . 50476 1 397 . 1 . 1 85 85 CYS N N 15 120.709 0.247 . 1 . . . . . 85 CYS N . 50476 1 398 . 1 . 1 86 86 ALA H H 1 8.873 0.017 . 1 . . . . . 86 ALA H . 50476 1 399 . 1 . 1 86 86 ALA C C 13 178.080 0.000 . 1 . . . . . 86 ALA C . 50476 1 400 . 1 . 1 86 86 ALA CA C 13 49.208 0.026 . 1 . . . . . 86 ALA CA . 50476 1 401 . 1 . 1 86 86 ALA CB C 13 23.088 0.029 . 1 . . . . . 86 ALA CB . 50476 1 402 . 1 . 1 86 86 ALA N N 15 122.263 0.058 . 1 . . . . . 86 ALA N . 50476 1 403 . 1 . 1 87 87 LYS H H 1 7.313 0.004 . 1 . . . . . 87 LYS H . 50476 1 404 . 1 . 1 87 87 LYS C C 13 176.650 0.000 . 1 . . . . . 87 LYS C . 50476 1 405 . 1 . 1 87 87 LYS CA C 13 56.513 0.014 . 1 . . . . . 87 LYS CA . 50476 1 406 . 1 . 1 87 87 LYS CB C 13 31.587 0.008 . 1 . . . . . 87 LYS CB . 50476 1 407 . 1 . 1 87 87 LYS N N 15 119.492 0.040 . 1 . . . . . 87 LYS N . 50476 1 408 . 1 . 1 88 88 THR H H 1 7.530 0.006 . 1 . . . . . 88 THR H . 50476 1 409 . 1 . 1 88 88 THR C C 13 175.066 0.000 . 1 . . . . . 88 THR C . 50476 1 410 . 1 . 1 88 88 THR CA C 13 61.695 0.010 . 1 . . . . . 88 THR CA . 50476 1 411 . 1 . 1 88 88 THR CB C 13 68.169 0.001 . 1 . . . . . 88 THR CB . 50476 1 412 . 1 . 1 88 88 THR N N 15 107.662 0.048 . 1 . . . . . 88 THR N . 50476 1 413 . 1 . 1 89 89 ALA H H 1 7.374 0.006 . 1 . . . . . 89 ALA H . 50476 1 414 . 1 . 1 89 89 ALA C C 13 175.704 0.000 . 1 . . . . . 89 ALA C . 50476 1 415 . 1 . 1 89 89 ALA CA C 13 51.942 0.008 . 1 . . . . . 89 ALA CA . 50476 1 416 . 1 . 1 89 89 ALA CB C 13 20.928 0.003 . 1 . . . . . 89 ALA CB . 50476 1 417 . 1 . 1 89 89 ALA N N 15 122.152 0.041 . 1 . . . . . 89 ALA N . 50476 1 418 . 1 . 1 90 90 MET H H 1 9.041 0.007 . 1 . . . . . 90 MET H . 50476 1 419 . 1 . 1 90 90 MET C C 13 173.553 0.000 . 1 . . . . . 90 MET C . 50476 1 420 . 1 . 1 90 90 MET CA C 13 53.904 0.025 . 1 . . . . . 90 MET CA . 50476 1 421 . 1 . 1 90 90 MET CB C 13 29.942 0.011 . 1 . . . . . 90 MET CB . 50476 1 422 . 1 . 1 90 90 MET N N 15 121.389 0.038 . 1 . . . . . 90 MET N . 50476 1 423 . 1 . 1 91 91 ASP H H 1 8.554 0.020 . 1 . . . . . 91 ASP H . 50476 1 424 . 1 . 1 91 91 ASP C C 13 175.592 0.000 . 1 . . . . . 91 ASP C . 50476 1 425 . 1 . 1 91 91 ASP CA C 13 51.410 0.000 . 1 . . . . . 91 ASP CA . 50476 1 426 . 1 . 1 91 91 ASP CB C 13 42.427 0.000 . 1 . . . . . 91 ASP CB . 50476 1 427 . 1 . 1 91 91 ASP N N 15 127.344 0.085 . 1 . . . . . 91 ASP N . 50476 1 428 . 1 . 1 92 92 ASP C C 13 179.394 0.000 . 1 . . . . . 92 ASP C . 50476 1 429 . 1 . 1 92 92 ASP CA C 13 57.028 0.000 . 1 . . . . . 92 ASP CA . 50476 1 430 . 1 . 1 92 92 ASP CB C 13 39.640 0.000 . 1 . . . . . 92 ASP CB . 50476 1 431 . 1 . 1 93 93 VAL H H 1 7.898 0.002 . 1 . . . . . 93 VAL H . 50476 1 432 . 1 . 1 93 93 VAL C C 13 178.234 0.000 . 1 . . . . . 93 VAL C . 50476 1 433 . 1 . 1 93 93 VAL CA C 13 66.269 0.002 . 1 . . . . . 93 VAL CA . 50476 1 434 . 1 . 1 93 93 VAL CB C 13 30.246 0.001 . 1 . . . . . 93 VAL CB . 50476 1 435 . 1 . 1 93 93 VAL N N 15 122.151 0.052 . 1 . . . . . 93 VAL N . 50476 1 436 . 1 . 1 94 94 TRP H H 1 8.062 0.016 . 1 . . . . . 94 TRP H . 50476 1 437 . 1 . 1 94 94 TRP C C 13 177.279 0.000 . 1 . . . . . 94 TRP C . 50476 1 438 . 1 . 1 94 94 TRP CA C 13 59.975 0.014 . 1 . . . . . 94 TRP CA . 50476 1 439 . 1 . 1 94 94 TRP CB C 13 29.795 0.049 . 1 . . . . . 94 TRP CB . 50476 1 440 . 1 . 1 94 94 TRP N N 15 123.929 0.032 . 1 . . . . . 94 TRP N . 50476 1 441 . 1 . 1 95 95 LEU H H 1 7.277 0.006 . 1 . . . . . 95 LEU H . 50476 1 442 . 1 . 1 95 95 LEU C C 13 179.922 0.000 . 1 . . . . . 95 LEU C . 50476 1 443 . 1 . 1 95 95 LEU CA C 13 57.671 0.000 . 1 . . . . . 95 LEU CA . 50476 1 444 . 1 . 1 95 95 LEU CB C 13 40.030 0.005 . 1 . . . . . 95 LEU CB . 50476 1 445 . 1 . 1 95 95 LEU N N 15 113.231 0.043 . 1 . . . . . 95 LEU N . 50476 1 446 . 1 . 1 96 96 LYS H H 1 7.745 0.007 . 1 . . . . . 96 LYS H . 50476 1 447 . 1 . 1 96 96 LYS C C 13 176.826 0.000 . 1 . . . . . 96 LYS C . 50476 1 448 . 1 . 1 96 96 LYS CA C 13 57.840 0.033 . 1 . . . . . 96 LYS CA . 50476 1 449 . 1 . 1 96 96 LYS CB C 13 31.601 0.008 . 1 . . . . . 96 LYS CB . 50476 1 450 . 1 . 1 96 96 LYS N N 15 122.197 0.030 . 1 . . . . . 96 LYS N . 50476 1 451 . 1 . 1 97 97 LEU H H 1 8.034 0.003 . 1 . . . . . 97 LEU H . 50476 1 452 . 1 . 1 97 97 LEU C C 13 180.509 0.000 . 1 . . . . . 97 LEU C . 50476 1 453 . 1 . 1 97 97 LEU CA C 13 57.585 0.016 . 1 . . . . . 97 LEU CA . 50476 1 454 . 1 . 1 97 97 LEU CB C 13 41.328 0.012 . 1 . . . . . 97 LEU CB . 50476 1 455 . 1 . 1 97 97 LEU N N 15 120.880 0.021 . 1 . . . . . 97 LEU N . 50476 1 456 . 1 . 1 98 98 VAL H H 1 7.814 0.005 . 1 . . . . . 98 VAL H . 50476 1 457 . 1 . 1 98 98 VAL C C 13 178.337 0.000 . 1 . . . . . 98 VAL C . 50476 1 458 . 1 . 1 98 98 VAL CA C 13 67.239 0.010 . 1 . . . . . 98 VAL CA . 50476 1 459 . 1 . 1 98 98 VAL CB C 13 31.611 0.010 . 1 . . . . . 98 VAL CB . 50476 1 460 . 1 . 1 98 98 VAL N N 15 115.509 0.022 . 1 . . . . . 98 VAL N . 50476 1 461 . 1 . 1 99 99 VAL H H 1 7.485 0.004 . 1 . . . . . 99 VAL H . 50476 1 462 . 1 . 1 99 99 VAL C C 13 177.594 0.000 . 1 . . . . . 99 VAL C . 50476 1 463 . 1 . 1 99 99 VAL CA C 13 64.775 0.001 . 1 . . . . . 99 VAL CA . 50476 1 464 . 1 . 1 99 99 VAL CB C 13 30.753 0.003 . 1 . . . . . 99 VAL CB . 50476 1 465 . 1 . 1 99 99 VAL N N 15 120.391 0.023 . 1 . . . . . 99 VAL N . 50476 1 466 . 1 . 1 100 100 ASP H H 1 8.788 0.003 . 1 . . . . . 100 ASP H . 50476 1 467 . 1 . 1 100 100 ASP C C 13 179.336 0.000 . 1 . . . . . 100 ASP C . 50476 1 468 . 1 . 1 100 100 ASP CA C 13 57.188 0.014 . 1 . . . . . 100 ASP CA . 50476 1 469 . 1 . 1 100 100 ASP CB C 13 38.184 0.009 . 1 . . . . . 100 ASP CB . 50476 1 470 . 1 . 1 100 100 ASP N N 15 124.825 0.042 . 1 . . . . . 100 ASP N . 50476 1 471 . 1 . 1 101 101 GLN H H 1 8.072 0.014 . 1 . . . . . 101 GLN H . 50476 1 472 . 1 . 1 101 101 GLN C C 13 178.925 0.000 . 1 . . . . . 101 GLN C . 50476 1 473 . 1 . 1 101 101 GLN CA C 13 57.707 0.023 . 1 . . . . . 101 GLN CA . 50476 1 474 . 1 . 1 101 101 GLN CB C 13 27.069 0.006 . 1 . . . . . 101 GLN CB . 50476 1 475 . 1 . 1 101 101 GLN N N 15 124.686 0.019 . 1 . . . . . 101 GLN N . 50476 1 476 . 1 . 1 102 102 GLU H H 1 8.090 0.005 . 1 . . . . . 102 GLU H . 50476 1 477 . 1 . 1 102 102 GLU C C 13 178.485 0.000 . 1 . . . . . 102 GLU C . 50476 1 478 . 1 . 1 102 102 GLU CA C 13 60.919 0.000 . 1 . . . . . 102 GLU CA . 50476 1 479 . 1 . 1 102 102 GLU CB C 13 28.677 0.073 . 1 . . . . . 102 GLU CB . 50476 1 480 . 1 . 1 102 102 GLU N N 15 119.848 0.045 . 1 . . . . . 102 GLU N . 50476 1 481 . 1 . 1 103 103 ASP H H 1 8.100 0.004 . 1 . . . . . 103 ASP H . 50476 1 482 . 1 . 1 103 103 ASP C C 13 180.004 0.000 . 1 . . . . . 103 ASP C . 50476 1 483 . 1 . 1 103 103 ASP CA C 13 55.501 0.009 . 1 . . . . . 103 ASP CA . 50476 1 484 . 1 . 1 103 103 ASP CB C 13 42.104 0.009 . 1 . . . . . 103 ASP CB . 50476 1 485 . 1 . 1 103 103 ASP N N 15 117.596 0.051 . 1 . . . . . 103 ASP N . 50476 1 486 . 1 . 1 104 104 ALA H H 1 8.479 0.005 . 1 . . . . . 104 ALA H . 50476 1 487 . 1 . 1 104 104 ALA C C 13 179.634 0.000 . 1 . . . . . 104 ALA C . 50476 1 488 . 1 . 1 104 104 ALA CA C 13 54.776 0.011 . 1 . . . . . 104 ALA CA . 50476 1 489 . 1 . 1 104 104 ALA CB C 13 16.964 0.010 . 1 . . . . . 104 ALA CB . 50476 1 490 . 1 . 1 104 104 ALA N N 15 125.645 0.029 . 1 . . . . . 104 ALA N . 50476 1 491 . 1 . 1 105 105 ASP H H 1 8.074 0.007 . 1 . . . . . 105 ASP H . 50476 1 492 . 1 . 1 105 105 ASP C C 13 176.054 0.000 . 1 . . . . . 105 ASP C . 50476 1 493 . 1 . 1 105 105 ASP CA C 13 55.024 0.030 . 1 . . . . . 105 ASP CA . 50476 1 494 . 1 . 1 105 105 ASP CB C 13 40.833 0.004 . 1 . . . . . 105 ASP CB . 50476 1 495 . 1 . 1 105 105 ASP N N 15 115.319 0.055 . 1 . . . . . 105 ASP N . 50476 1 496 . 1 . 1 106 106 GLY H H 1 7.876 0.006 . 1 . . . . . 106 GLY H . 50476 1 497 . 1 . 1 106 106 GLY C C 13 176.914 0.000 . 1 . . . . . 106 GLY C . 50476 1 498 . 1 . 1 106 106 GLY CA C 13 45.893 0.000 . 1 . . . . . 106 GLY CA . 50476 1 499 . 1 . 1 106 106 GLY N N 15 106.026 0.156 . 1 . . . . . 106 GLY N . 50476 1 500 . 1 . 1 107 107 ARG H H 1 7.549 0.005 . 1 . . . . . 107 ARG H . 50476 1 501 . 1 . 1 107 107 ARG C C 13 175.045 0.000 . 1 . . . . . 107 ARG C . 50476 1 502 . 1 . 1 107 107 ARG CA C 13 58.276 0.014 . 1 . . . . . 107 ARG CA . 50476 1 503 . 1 . 1 107 107 ARG CB C 13 28.006 0.001 . 1 . . . . . 107 ARG CB . 50476 1 504 . 1 . 1 107 107 ARG N N 15 115.231 0.026 . 1 . . . . . 107 ARG N . 50476 1 505 . 1 . 1 108 108 PHE H H 1 8.682 0.010 . 1 . . . . . 108 PHE H . 50476 1 506 . 1 . 1 108 108 PHE CA C 13 53.807 0.000 . 1 . . . . . 108 PHE CA . 50476 1 507 . 1 . 1 108 108 PHE CB C 13 39.723 0.000 . 1 . . . . . 108 PHE CB . 50476 1 508 . 1 . 1 108 108 PHE N N 15 117.129 0.034 . 1 . . . . . 108 PHE N . 50476 1 509 . 1 . 1 109 109 ALA H H 1 7.101 0.000 . 1 . . . . . 109 ALA H . 50476 1 510 . 1 . 1 109 109 ALA C C 13 177.480 0.000 . 1 . . . . . 109 ALA C . 50476 1 511 . 1 . 1 109 109 ALA CA C 13 53.674 0.000 . 1 . . . . . 109 ALA CA . 50476 1 512 . 1 . 1 109 109 ALA CB C 13 18.827 0.000 . 1 . . . . . 109 ALA CB . 50476 1 513 . 1 . 1 110 110 THR H H 1 7.183 0.005 . 1 . . . . . 110 THR H . 50476 1 514 . 1 . 1 110 110 THR C C 13 173.837 0.000 . 1 . . . . . 110 THR C . 50476 1 515 . 1 . 1 110 110 THR CA C 13 57.429 0.000 . 1 . . . . . 110 THR CA . 50476 1 516 . 1 . 1 110 110 THR CB C 13 70.769 0.000 . 1 . . . . . 110 THR CB . 50476 1 517 . 1 . 1 111 111 PRO C C 13 179.980 0.000 . 1 . . . . . 111 PRO C . 50476 1 518 . 1 . 1 111 111 PRO CA C 13 64.017 0.000 . 1 . . . . . 111 PRO CA . 50476 1 519 . 1 . 1 111 111 PRO CB C 13 31.133 0.000 . 1 . . . . . 111 PRO CB . 50476 1 520 . 1 . 1 112 112 GLU H H 1 8.646 0.008 . 1 . . . . . 112 GLU H . 50476 1 521 . 1 . 1 112 112 GLU C C 13 179.027 0.000 . 1 . . . . . 112 GLU C . 50476 1 522 . 1 . 1 112 112 GLU CA C 13 59.819 0.020 . 1 . . . . . 112 GLU CA . 50476 1 523 . 1 . 1 112 112 GLU CB C 13 27.661 0.000 . 1 . . . . . 112 GLU CB . 50476 1 524 . 1 . 1 112 112 GLU N N 15 118.905 0.063 . 1 . . . . . 112 GLU N . 50476 1 525 . 1 . 1 113 113 ALA H H 1 8.013 0.015 . 1 . . . . . 113 ALA H . 50476 1 526 . 1 . 1 113 113 ALA C C 13 180.228 0.000 . 1 . . . . . 113 ALA C . 50476 1 527 . 1 . 1 113 113 ALA CA C 13 54.283 0.038 . 1 . . . . . 113 ALA CA . 50476 1 528 . 1 . 1 113 113 ALA CB C 13 17.500 0.072 . 1 . . . . . 113 ALA CB . 50476 1 529 . 1 . 1 113 113 ALA N N 15 124.061 0.133 . 1 . . . . . 113 ALA N . 50476 1 530 . 1 . 1 114 114 LYS H H 1 6.997 0.001 . 1 . . . . . 114 LYS H . 50476 1 531 . 1 . 1 114 114 LYS C C 13 177.271 0.000 . 1 . . . . . 114 LYS C . 50476 1 532 . 1 . 1 114 114 LYS CA C 13 58.539 0.011 . 1 . . . . . 114 LYS CA . 50476 1 533 . 1 . 1 114 114 LYS CB C 13 31.621 0.019 . 1 . . . . . 114 LYS CB . 50476 1 534 . 1 . 1 114 114 LYS N N 15 121.163 0.018 . 1 . . . . . 114 LYS N . 50476 1 535 . 1 . 1 115 115 ALA H H 1 7.770 0.017 . 1 . . . . . 115 ALA H . 50476 1 536 . 1 . 1 115 115 ALA C C 13 180.543 0.000 . 1 . . . . . 115 ALA C . 50476 1 537 . 1 . 1 115 115 ALA CA C 13 54.295 0.005 . 1 . . . . . 115 ALA CA . 50476 1 538 . 1 . 1 115 115 ALA CB C 13 17.065 0.007 . 1 . . . . . 115 ALA CB . 50476 1 539 . 1 . 1 115 115 ALA N N 15 120.281 0.022 . 1 . . . . . 115 ALA N . 50476 1 540 . 1 . 1 116 116 ALA H H 1 8.016 0.003 . 1 . . . . . 116 ALA H . 50476 1 541 . 1 . 1 116 116 ALA C C 13 180.678 0.000 . 1 . . . . . 116 ALA C . 50476 1 542 . 1 . 1 116 116 ALA CA C 13 54.407 0.020 . 1 . . . . . 116 ALA CA . 50476 1 543 . 1 . 1 116 116 ALA CB C 13 17.214 0.030 . 1 . . . . . 116 ALA CB . 50476 1 544 . 1 . 1 116 116 ALA N N 15 120.040 0.024 . 1 . . . . . 116 ALA N . 50476 1 545 . 1 . 1 117 117 ASN H H 1 7.559 0.004 . 1 . . . . . 117 ASN H . 50476 1 546 . 1 . 1 117 117 ASN C C 13 177.737 0.000 . 1 . . . . . 117 ASN C . 50476 1 547 . 1 . 1 117 117 ASN CA C 13 57.111 0.016 . 1 . . . . . 117 ASN CA . 50476 1 548 . 1 . 1 117 117 ASN CB C 13 41.062 0.005 . 1 . . . . . 117 ASN CB . 50476 1 549 . 1 . 1 117 117 ASN N N 15 120.556 0.024 . 1 . . . . . 117 ASN N . 50476 1 550 . 1 . 1 118 118 ASP H H 1 8.262 0.013 . 1 . . . . . 118 ASP H . 50476 1 551 . 1 . 1 118 118 ASP C C 13 177.155 0.000 . 1 . . . . . 118 ASP C . 50476 1 552 . 1 . 1 118 118 ASP CA C 13 57.185 0.030 . 1 . . . . . 118 ASP CA . 50476 1 553 . 1 . 1 118 118 ASP CB C 13 42.140 0.024 . 1 . . . . . 118 ASP CB . 50476 1 554 . 1 . 1 118 118 ASP N N 15 120.094 0.039 . 1 . . . . . 118 ASP N . 50476 1 555 . 1 . 1 119 119 LYS H H 1 8.340 0.004 . 1 . . . . . 119 LYS H . 50476 1 556 . 1 . 1 119 119 LYS C C 13 180.172 0.000 . 1 . . . . . 119 LYS C . 50476 1 557 . 1 . 1 119 119 LYS CA C 13 59.399 0.005 . 1 . . . . . 119 LYS CA . 50476 1 558 . 1 . 1 119 119 LYS CB C 13 31.694 0.010 . 1 . . . . . 119 LYS CB . 50476 1 559 . 1 . 1 120 120 GLY H H 1 8.222 0.007 . 1 . . . . . 120 GLY H . 50476 1 560 . 1 . 1 120 120 GLY C C 13 175.552 0.000 . 1 . . . . . 120 GLY C . 50476 1 561 . 1 . 1 120 120 GLY CA C 13 46.672 0.015 . 1 . . . . . 120 GLY CA . 50476 1 562 . 1 . 1 120 120 GLY N N 15 107.362 0.038 . 1 . . . . . 120 GLY N . 50476 1 563 . 1 . 1 121 121 ARG H H 1 8.164 0.007 . 1 . . . . . 121 ARG H . 50476 1 564 . 1 . 1 121 121 ARG C C 13 179.313 0.000 . 1 . . . . . 121 ARG C . 50476 1 565 . 1 . 1 121 121 ARG CA C 13 59.859 0.005 . 1 . . . . . 121 ARG CA . 50476 1 566 . 1 . 1 121 121 ARG CB C 13 27.974 0.020 . 1 . . . . . 121 ARG CB . 50476 1 567 . 1 . 1 121 121 ARG N N 15 123.968 0.000 . 1 . . . . . 121 ARG N . 50476 1 568 . 1 . 1 122 122 LYS H H 1 8.731 0.005 . 1 . . . . . 122 LYS H . 50476 1 569 . 1 . 1 123 123 PHE H H 1 8.088 0.005 . 1 . . . . . 123 PHE H . 50476 1 570 . 1 . 1 123 123 PHE C C 13 178.291 0.000 . 1 . . . . . 123 PHE C . 50476 1 571 . 1 . 1 123 123 PHE CA C 13 60.945 0.020 . 1 . . . . . 123 PHE CA . 50476 1 572 . 1 . 1 123 123 PHE CB C 13 37.594 0.018 . 1 . . . . . 123 PHE CB . 50476 1 573 . 1 . 1 123 123 PHE N N 15 119.881 0.079 . 1 . . . . . 123 PHE N . 50476 1 574 . 1 . 1 124 124 PHE H H 1 7.429 0.013 . 1 . . . . . 124 PHE H . 50476 1 575 . 1 . 1 124 124 PHE C C 13 177.518 0.000 . 1 . . . . . 124 PHE C . 50476 1 576 . 1 . 1 124 124 PHE CA C 13 61.795 0.004 . 1 . . . . . 124 PHE CA . 50476 1 577 . 1 . 1 124 124 PHE CB C 13 39.566 0.002 . 1 . . . . . 124 PHE CB . 50476 1 578 . 1 . 1 124 124 PHE N N 15 117.642 0.040 . 1 . . . . . 124 PHE N . 50476 1 579 . 1 . 1 125 125 ALA H H 1 9.139 0.007 . 1 . . . . . 125 ALA H . 50476 1 580 . 1 . 1 125 125 ALA C C 13 179.984 0.000 . 1 . . . . . 125 ALA C . 50476 1 581 . 1 . 1 125 125 ALA CA C 13 55.501 0.018 . 1 . . . . . 125 ALA CA . 50476 1 582 . 1 . 1 125 125 ALA CB C 13 17.780 0.002 . 1 . . . . . 125 ALA CB . 50476 1 583 . 1 . 1 125 125 ALA N N 15 120.186 0.046 . 1 . . . . . 125 ALA N . 50476 1 584 . 1 . 1 126 126 ASP H H 1 9.424 0.015 . 1 . . . . . 126 ASP H . 50476 1 585 . 1 . 1 126 126 ASP C C 13 178.136 0.000 . 1 . . . . . 126 ASP C . 50476 1 586 . 1 . 1 126 126 ASP CA C 13 57.397 0.030 . 1 . . . . . 126 ASP CA . 50476 1 587 . 1 . 1 126 126 ASP CB C 13 38.314 0.023 . 1 . . . . . 126 ASP CB . 50476 1 588 . 1 . 1 126 126 ASP N N 15 118.339 0.111 . 1 . . . . . 126 ASP N . 50476 1 589 . 1 . 1 127 127 MET C C 13 177.595 0.000 . 1 . . . . . 127 MET C . 50476 1 590 . 1 . 1 127 127 MET CA C 13 58.762 0.012 . 1 . . . . . 127 MET CA . 50476 1 591 . 1 . 1 127 127 MET CB C 13 31.526 0.029 . 1 . . . . . 127 MET CB . 50476 1 592 . 1 . 1 127 127 MET N N 15 122.206 0.027 . 1 . . . . . 127 MET N . 50476 1 593 . 1 . 1 128 128 HIS H H 1 6.959 0.027 . 1 . . . . . 128 HIS H . 50476 1 594 . 1 . 1 128 128 HIS C C 13 176.082 0.000 . 1 . . . . . 128 HIS C . 50476 1 595 . 1 . 1 128 128 HIS CA C 13 58.862 0.020 . 1 . . . . . 128 HIS CA . 50476 1 596 . 1 . 1 128 128 HIS CB C 13 27.740 0.005 . 1 . . . . . 128 HIS CB . 50476 1 597 . 1 . 1 128 128 HIS N N 15 112.330 0.096 . 1 . . . . . 128 HIS N . 50476 1 598 . 1 . 1 129 129 ARG H H 1 9.341 0.010 . 1 . . . . . 129 ARG H . 50476 1 599 . 1 . 1 129 129 ARG C C 13 175.243 0.000 . 1 . . . . . 129 ARG C . 50476 1 600 . 1 . 1 129 129 ARG CA C 13 58.223 0.002 . 1 . . . . . 129 ARG CA . 50476 1 601 . 1 . 1 129 129 ARG CB C 13 30.169 0.012 . 1 . . . . . 129 ARG CB . 50476 1 602 . 1 . 1 129 129 ARG N N 15 116.721 0.092 . 1 . . . . . 129 ARG N . 50476 1 603 . 1 . 1 130 130 LYS H H 1 8.644 0.003 . 1 . . . . . 130 LYS H . 50476 1 604 . 1 . 1 130 130 LYS C C 13 176.240 0.000 . 1 . . . . . 130 LYS C . 50476 1 605 . 1 . 1 130 130 LYS CA C 13 57.107 0.011 . 1 . . . . . 130 LYS CA . 50476 1 606 . 1 . 1 130 130 LYS CB C 13 32.342 0.000 . 1 . . . . . 130 LYS CB . 50476 1 607 . 1 . 1 130 130 LYS N N 15 117.800 0.043 . 1 . . . . . 130 LYS N . 50476 1 608 . 1 . 1 131 131 ASP H H 1 6.932 0.008 . 1 . . . . . 131 ASP H . 50476 1 609 . 1 . 1 131 131 ASP C C 13 177.519 0.000 . 1 . . . . . 131 ASP C . 50476 1 610 . 1 . 1 131 131 ASP CA C 13 56.542 0.008 . 1 . . . . . 131 ASP CA . 50476 1 611 . 1 . 1 131 131 ASP CB C 13 39.994 0.001 . 1 . . . . . 131 ASP CB . 50476 1 612 . 1 . 1 131 131 ASP N N 15 116.734 0.023 . 1 . . . . . 131 ASP N . 50476 1 613 . 1 . 1 132 132 LEU H H 1 8.084 0.013 . 1 . . . . . 132 LEU H . 50476 1 614 . 1 . 1 132 132 LEU C C 13 176.642 0.000 . 1 . . . . . 132 LEU C . 50476 1 615 . 1 . 1 132 132 LEU CA C 13 55.057 0.000 . 1 . . . . . 132 LEU CA . 50476 1 616 . 1 . 1 132 132 LEU CB C 13 41.639 0.001 . 1 . . . . . 132 LEU CB . 50476 1 617 . 1 . 1 132 132 LEU N N 15 115.814 0.064 . 1 . . . . . 132 LEU N . 50476 1 618 . 1 . 1 133 133 HIS H H 1 6.929 0.012 . 1 . . . . . 133 HIS H . 50476 1 619 . 1 . 1 133 133 HIS C C 13 174.155 0.000 . 1 . . . . . 133 HIS C . 50476 1 620 . 1 . 1 133 133 HIS CA C 13 56.740 0.021 . 1 . . . . . 133 HIS CA . 50476 1 621 . 1 . 1 133 133 HIS CB C 13 25.760 0.006 . 1 . . . . . 133 HIS CB . 50476 1 622 . 1 . 1 133 133 HIS N N 15 112.188 0.050 . 1 . . . . . 133 HIS N . 50476 1 623 . 1 . 1 134 134 ASP H H 1 8.829 0.007 . 1 . . . . . 134 ASP H . 50476 1 624 . 1 . 1 134 134 ASP C C 13 177.760 0.000 . 1 . . . . . 134 ASP C . 50476 1 625 . 1 . 1 134 134 ASP CA C 13 52.377 0.023 . 1 . . . . . 134 ASP CA . 50476 1 626 . 1 . 1 134 134 ASP CB C 13 41.399 0.004 . 1 . . . . . 134 ASP CB . 50476 1 627 . 1 . 1 134 134 ASP N N 15 119.214 0.071 . 1 . . . . . 134 ASP N . 50476 1 628 . 1 . 1 135 135 ASP H H 1 8.809 0.000 . 1 . . . . . 135 ASP H . 50476 1 629 . 1 . 1 135 135 ASP C C 13 177.170 0.000 . 1 . . . . . 135 ASP C . 50476 1 630 . 1 . 1 135 135 ASP CA C 13 57.946 0.007 . 1 . . . . . 135 ASP CA . 50476 1 631 . 1 . 1 135 135 ASP CB C 13 38.538 0.010 . 1 . . . . . 135 ASP CB . 50476 1 632 . 1 . 1 135 135 ASP N N 15 117.465 0.045 . 1 . . . . . 135 ASP N . 50476 1 633 . 1 . 1 136 136 ALA H H 1 8.543 0.012 . 1 . . . . . 136 ALA H . 50476 1 634 . 1 . 1 136 136 ALA C C 13 180.555 0.000 . 1 . . . . . 136 ALA C . 50476 1 635 . 1 . 1 136 136 ALA CA C 13 56.181 0.005 . 1 . . . . . 136 ALA CA . 50476 1 636 . 1 . 1 136 136 ALA CB C 13 16.859 0.007 . 1 . . . . . 136 ALA CB . 50476 1 637 . 1 . 1 136 136 ALA N N 15 123.380 0.044 . 1 . . . . . 136 ALA N . 50476 1 638 . 1 . 1 137 137 GLU H H 1 8.417 0.018 . 1 . . . . . 137 GLU H . 50476 1 639 . 1 . 1 137 137 GLU C C 13 178.862 0.000 . 1 . . . . . 137 GLU C . 50476 1 640 . 1 . 1 137 137 GLU CA C 13 59.248 0.017 . 1 . . . . . 137 GLU CA . 50476 1 641 . 1 . 1 137 137 GLU CB C 13 28.399 0.013 . 1 . . . . . 137 GLU CB . 50476 1 642 . 1 . 1 137 137 GLU N N 15 121.137 0.052 . 1 . . . . . 137 GLU N . 50476 1 643 . 1 . 1 138 138 TRP H H 1 8.923 0.003 . 1 . . . . . 138 TRP H . 50476 1 644 . 1 . 1 138 138 TRP C C 13 178.778 0.000 . 1 . . . . . 138 TRP C . 50476 1 645 . 1 . 1 138 138 TRP CA C 13 60.198 0.017 . 1 . . . . . 138 TRP CA . 50476 1 646 . 1 . 1 138 138 TRP CB C 13 27.476 0.074 . 1 . . . . . 138 TRP CB . 50476 1 647 . 1 . 1 138 138 TRP N N 15 122.420 0.029 . 1 . . . . . 138 TRP N . 50476 1 648 . 1 . 1 139 139 MET H H 1 8.443 0.003 . 1 . . . . . 139 MET H . 50476 1 649 . 1 . 1 139 139 MET C C 13 178.120 0.000 . 1 . . . . . 139 MET C . 50476 1 650 . 1 . 1 139 139 MET CA C 13 59.582 0.006 . 1 . . . . . 139 MET CA . 50476 1 651 . 1 . 1 139 139 MET CB C 13 31.388 0.016 . 1 . . . . . 139 MET CB . 50476 1 652 . 1 . 1 139 139 MET N N 15 117.197 0.024 . 1 . . . . . 139 MET N . 50476 1 653 . 1 . 1 140 140 ALA H H 1 8.077 0.015 . 1 . . . . . 140 ALA H . 50476 1 654 . 1 . 1 140 140 ALA C C 13 180.265 0.000 . 1 . . . . . 140 ALA C . 50476 1 655 . 1 . 1 140 140 ALA CA C 13 55.154 0.011 . 1 . . . . . 140 ALA CA . 50476 1 656 . 1 . 1 140 140 ALA CB C 13 18.122 0.016 . 1 . . . . . 140 ALA CB . 50476 1 657 . 1 . 1 140 140 ALA N N 15 121.072 0.107 . 1 . . . . . 140 ALA N . 50476 1 658 . 1 . 1 141 141 LYS H H 1 7.983 0.005 . 1 . . . . . 141 LYS H . 50476 1 659 . 1 . 1 141 141 LYS C C 13 177.698 0.000 . 1 . . . . . 141 LYS C . 50476 1 660 . 1 . 1 141 141 LYS CA C 13 60.906 0.020 . 1 . . . . . 141 LYS CA . 50476 1 661 . 1 . 1 141 141 LYS N N 15 117.668 0.015 . 1 . . . . . 141 LYS N . 50476 1 662 . 1 . 1 142 142 GLN H H 1 7.105 0.006 . 1 . . . . . 142 GLN H . 50476 1 663 . 1 . 1 142 142 GLN C C 13 178.985 0.000 . 1 . . . . . 142 GLN C . 50476 1 664 . 1 . 1 142 142 GLN CA C 13 56.274 0.011 . 1 . . . . . 142 GLN CA . 50476 1 665 . 1 . 1 142 142 GLN CB C 13 25.659 0.013 . 1 . . . . . 142 GLN CB . 50476 1 666 . 1 . 1 142 142 GLN N N 15 113.541 0.022 . 1 . . . . . 142 GLN N . 50476 1 667 . 1 . 1 143 143 VAL H H 1 7.774 0.004 . 1 . . . . . 143 VAL H . 50476 1 668 . 1 . 1 143 143 VAL C C 13 177.695 0.000 . 1 . . . . . 143 VAL C . 50476 1 669 . 1 . 1 143 143 VAL CA C 13 67.054 0.002 . 1 . . . . . 143 VAL CA . 50476 1 670 . 1 . 1 143 143 VAL CB C 13 29.873 0.004 . 1 . . . . . 143 VAL CB . 50476 1 671 . 1 . 1 143 143 VAL N N 15 117.302 0.032 . 1 . . . . . 143 VAL N . 50476 1 672 . 1 . 1 144 144 TYR H H 1 8.302 0.005 . 1 . . . . . 144 TYR H . 50476 1 673 . 1 . 1 144 144 TYR C C 13 177.696 0.000 . 1 . . . . . 144 TYR C . 50476 1 674 . 1 . 1 144 144 TYR CA C 13 63.419 0.004 . 1 . . . . . 144 TYR CA . 50476 1 675 . 1 . 1 144 144 TYR CB C 13 38.129 0.060 . 1 . . . . . 144 TYR CB . 50476 1 676 . 1 . 1 144 144 TYR N N 15 121.069 0.132 . 1 . . . . . 144 TYR N . 50476 1 677 . 1 . 1 145 145 LEU H H 1 7.837 0.004 . 1 . . . . . 145 LEU H . 50476 1 678 . 1 . 1 145 145 LEU C C 13 179.040 0.000 . 1 . . . . . 145 LEU C . 50476 1 679 . 1 . 1 145 145 LEU CA C 13 59.984 0.023 . 1 . . . . . 145 LEU CA . 50476 1 680 . 1 . 1 145 145 LEU CB C 13 41.397 0.023 . 1 . . . . . 145 LEU CB . 50476 1 681 . 1 . 1 145 145 LEU N N 15 121.894 0.029 . 1 . . . . . 145 LEU N . 50476 1 682 . 1 . 1 146 146 ASN H H 1 7.757 0.002 . 1 . . . . . 146 ASN H . 50476 1 683 . 1 . 1 146 146 ASN C C 13 177.125 0.000 . 1 . . . . . 146 ASN C . 50476 1 684 . 1 . 1 146 146 ASN CA C 13 56.061 0.018 . 1 . . . . . 146 ASN CA . 50476 1 685 . 1 . 1 146 146 ASN CB C 13 37.456 0.008 . 1 . . . . . 146 ASN CB . 50476 1 686 . 1 . 1 146 146 ASN N N 15 121.132 0.098 . 1 . . . . . 146 ASN N . 50476 1 687 . 1 . 1 147 147 VAL H H 1 8.202 0.004 . 1 . . . . . 147 VAL H . 50476 1 688 . 1 . 1 147 147 VAL C C 13 177.644 0.000 . 1 . . . . . 147 VAL C . 50476 1 689 . 1 . 1 147 147 VAL CA C 13 65.950 0.009 . 1 . . . . . 147 VAL CA . 50476 1 690 . 1 . 1 147 147 VAL CB C 13 29.280 0.000 . 1 . . . . . 147 VAL CB . 50476 1 691 . 1 . 1 147 147 VAL N N 15 117.584 0.050 . 1 . . . . . 147 VAL N . 50476 1 692 . 1 . 1 148 148 GLY H H 1 8.280 0.005 . 1 . . . . . 148 GLY H . 50476 1 693 . 1 . 1 148 148 GLY C C 13 175.970 0.000 . 1 . . . . . 148 GLY C . 50476 1 694 . 1 . 1 148 148 GLY CA C 13 47.973 0.003 . 1 . . . . . 148 GLY CA . 50476 1 695 . 1 . 1 148 148 GLY N N 15 107.015 0.034 . 1 . . . . . 148 GLY N . 50476 1 696 . 1 . 1 149 149 ASN H H 1 7.873 0.006 . 1 . . . . . 149 ASN H . 50476 1 697 . 1 . 1 149 149 ASN C C 13 175.867 0.000 . 1 . . . . . 149 ASN C . 50476 1 698 . 1 . 1 149 149 ASN CA C 13 57.367 0.020 . 1 . . . . . 149 ASN CA . 50476 1 699 . 1 . 1 149 149 ASN CB C 13 39.487 0.029 . 1 . . . . . 149 ASN CB . 50476 1 700 . 1 . 1 149 149 ASN N N 15 120.808 0.032 . 1 . . . . . 149 ASN N . 50476 1 701 . 1 . 1 150 150 PHE H H 1 9.396 0.007 . 1 . . . . . 150 PHE H . 50476 1 702 . 1 . 1 150 150 PHE C C 13 177.448 0.000 . 1 . . . . . 150 PHE C . 50476 1 703 . 1 . 1 150 150 PHE CA C 13 62.086 0.025 . 1 . . . . . 150 PHE CA . 50476 1 704 . 1 . 1 150 150 PHE CB C 13 39.479 0.007 . 1 . . . . . 150 PHE CB . 50476 1 705 . 1 . 1 150 150 PHE N N 15 119.690 0.026 . 1 . . . . . 150 PHE N . 50476 1 706 . 1 . 1 151 151 LEU H H 1 8.942 0.005 . 1 . . . . . 151 LEU H . 50476 1 707 . 1 . 1 151 151 LEU C C 13 180.585 0.000 . 1 . . . . . 151 LEU C . 50476 1 708 . 1 . 1 151 151 LEU CA C 13 56.987 0.002 . 1 . . . . . 151 LEU CA . 50476 1 709 . 1 . 1 151 151 LEU CB C 13 40.698 0.045 . 1 . . . . . 151 LEU CB . 50476 1 710 . 1 . 1 151 151 LEU N N 15 115.368 0.031 . 1 . . . . . 151 LEU N . 50476 1 711 . 1 . 1 152 152 LEU H H 1 7.228 0.006 . 1 . . . . . 152 LEU H . 50476 1 712 . 1 . 1 152 152 LEU C C 13 177.906 0.000 . 1 . . . . . 152 LEU C . 50476 1 713 . 1 . 1 152 152 LEU CA C 13 56.871 0.037 . 1 . . . . . 152 LEU CA . 50476 1 714 . 1 . 1 152 152 LEU CB C 13 38.685 0.033 . 1 . . . . . 152 LEU CB . 50476 1 715 . 1 . 1 152 152 LEU N N 15 120.553 0.039 . 1 . . . . . 152 LEU N . 50476 1 716 . 1 . 1 153 153 GLY H H 1 8.424 0.009 . 1 . . . . . 153 GLY H . 50476 1 717 . 1 . 1 153 153 GLY C C 13 174.968 0.000 . 1 . . . . . 153 GLY C . 50476 1 718 . 1 . 1 153 153 GLY CA C 13 47.459 0.000 . 1 . . . . . 153 GLY CA . 50476 1 719 . 1 . 1 153 153 GLY N N 15 107.284 0.029 . 1 . . . . . 153 GLY N . 50476 1 720 . 1 . 1 154 154 VAL H H 1 8.854 0.005 . 1 . . . . . 154 VAL H . 50476 1 721 . 1 . 1 154 154 VAL C C 13 178.212 0.000 . 1 . . . . . 154 VAL C . 50476 1 722 . 1 . 1 154 154 VAL CA C 13 65.324 0.010 . 1 . . . . . 154 VAL CA . 50476 1 723 . 1 . 1 154 154 VAL CB C 13 29.844 0.073 . 1 . . . . . 154 VAL CB . 50476 1 724 . 1 . 1 154 154 VAL N N 15 116.405 0.050 . 1 . . . . . 154 VAL N . 50476 1 725 . 1 . 1 155 155 ALA H H 1 6.939 0.004 . 1 . . . . . 155 ALA H . 50476 1 726 . 1 . 1 155 155 ALA C C 13 182.235 0.000 . 1 . . . . . 155 ALA C . 50476 1 727 . 1 . 1 155 155 ALA CA C 13 54.219 0.016 . 1 . . . . . 155 ALA CA . 50476 1 728 . 1 . 1 155 155 ALA CB C 13 18.347 0.003 . 1 . . . . . 155 ALA CB . 50476 1 729 . 1 . 1 155 155 ALA N N 15 122.117 0.040 . 1 . . . . . 155 ALA N . 50476 1 730 . 1 . 1 156 156 ALA H H 1 8.289 0.006 . 1 . . . . . 156 ALA H . 50476 1 731 . 1 . 1 156 156 ALA C C 13 178.496 0.000 . 1 . . . . . 156 ALA C . 50476 1 732 . 1 . 1 156 156 ALA CA C 13 53.835 0.015 . 1 . . . . . 156 ALA CA . 50476 1 733 . 1 . 1 156 156 ALA CB C 13 16.447 0.045 . 1 . . . . . 156 ALA CB . 50476 1 734 . 1 . 1 156 156 ALA N N 15 122.303 0.126 . 1 . . . . . 156 ALA N . 50476 1 735 . 1 . 1 157 157 LEU H H 1 7.542 0.002 . 1 . . . . . 157 LEU H . 50476 1 736 . 1 . 1 157 157 LEU C C 13 176.955 0.000 . 1 . . . . . 157 LEU C . 50476 1 737 . 1 . 1 157 157 LEU CA C 13 54.855 0.013 . 1 . . . . . 157 LEU CA . 50476 1 738 . 1 . 1 157 157 LEU CB C 13 42.194 0.032 . 1 . . . . . 157 LEU CB . 50476 1 739 . 1 . 1 157 157 LEU N N 15 118.478 0.028 . 1 . . . . . 157 LEU N . 50476 1 740 . 1 . 1 158 158 GLY H H 1 7.932 0.004 . 1 . . . . . 158 GLY H . 50476 1 741 . 1 . 1 158 158 GLY C C 13 174.136 0.000 . 1 . . . . . 158 GLY C . 50476 1 742 . 1 . 1 158 158 GLY CA C 13 44.960 0.004 . 1 . . . . . 158 GLY CA . 50476 1 743 . 1 . 1 158 158 GLY N N 15 106.664 0.058 . 1 . . . . . 158 GLY N . 50476 1 744 . 1 . 1 159 159 LEU H H 1 7.559 0.006 . 1 . . . . . 159 LEU H . 50476 1 745 . 1 . 1 159 159 LEU C C 13 175.316 0.000 . 1 . . . . . 159 LEU C . 50476 1 746 . 1 . 1 159 159 LEU CA C 13 52.334 0.013 . 1 . . . . . 159 LEU CA . 50476 1 747 . 1 . 1 159 159 LEU CB C 13 43.637 0.000 . 1 . . . . . 159 LEU CB . 50476 1 748 . 1 . 1 159 159 LEU N N 15 118.964 0.072 . 1 . . . . . 159 LEU N . 50476 1 749 . 1 . 1 160 160 ASP H H 1 8.447 0.002 . 1 . . . . . 160 ASP H . 50476 1 750 . 1 . 1 160 160 ASP C C 13 174.255 0.000 . 1 . . . . . 160 ASP C . 50476 1 751 . 1 . 1 160 160 ASP CA C 13 53.478 0.021 . 1 . . . . . 160 ASP CA . 50476 1 752 . 1 . 1 160 160 ASP CB C 13 42.843 0.014 . 1 . . . . . 160 ASP CB . 50476 1 753 . 1 . 1 160 160 ASP N N 15 118.663 0.036 . 1 . . . . . 160 ASP N . 50476 1 754 . 1 . 1 161 161 ALA H H 1 8.325 0.011 . 1 . . . . . 161 ALA H . 50476 1 755 . 1 . 1 161 161 ALA C C 13 178.021 0.000 . 1 . . . . . 161 ALA C . 50476 1 756 . 1 . 1 161 161 ALA CA C 13 50.740 0.019 . 1 . . . . . 161 ALA CA . 50476 1 757 . 1 . 1 161 161 ALA CB C 13 23.056 0.001 . 1 . . . . . 161 ALA CB . 50476 1 758 . 1 . 1 161 161 ALA N N 15 118.229 0.020 . 1 . . . . . 161 ALA N . 50476 1 759 . 1 . 1 162 162 VAL H H 1 7.582 0.016 . 1 . . . . . 162 VAL H . 50476 1 760 . 1 . 1 162 162 VAL CA C 13 57.059 0.000 . 1 . . . . . 162 VAL CA . 50476 1 761 . 1 . 1 162 162 VAL CB C 13 34.223 0.000 . 1 . . . . . 162 VAL CB . 50476 1 762 . 1 . 1 162 162 VAL N N 15 118.328 0.068 . 1 . . . . . 162 VAL N . 50476 1 763 . 1 . 1 163 163 PRO C C 13 175.672 0.000 . 1 . . . . . 163 PRO C . 50476 1 764 . 1 . 1 163 163 PRO CA C 13 59.662 0.000 . 1 . . . . . 163 PRO CA . 50476 1 765 . 1 . 1 163 163 PRO CB C 13 28.900 0.000 . 1 . . . . . 163 PRO CB . 50476 1 766 . 1 . 1 164 164 ILE H H 1 8.360 0.000 . 1 . . . . . 164 ILE H . 50476 1 767 . 1 . 1 164 164 ILE C C 13 177.722 0.000 . 1 . . . . . 164 ILE C . 50476 1 768 . 1 . 1 164 164 ILE CA C 13 60.149 0.542 . 1 . . . . . 164 ILE CA . 50476 1 769 . 1 . 1 164 164 ILE CB C 13 39.722 0.000 . 1 . . . . . 164 ILE CB . 50476 1 770 . 1 . 1 164 164 ILE N N 15 116.721 0.068 . 1 . . . . . 164 ILE N . 50476 1 771 . 1 . 1 165 165 GLU H H 1 9.163 0.003 . 1 . . . . . 165 GLU H . 50476 1 772 . 1 . 1 165 165 GLU C C 13 178.068 0.000 . 1 . . . . . 165 GLU C . 50476 1 773 . 1 . 1 165 165 GLU CA C 13 55.462 0.013 . 1 . . . . . 165 GLU CA . 50476 1 774 . 1 . 1 165 165 GLU CB C 13 32.246 0.008 . 1 . . . . . 165 GLU CB . 50476 1 775 . 1 . 1 165 165 GLU N N 15 124.589 0.043 . 1 . . . . . 165 GLU N . 50476 1 776 . 1 . 1 166 166 GLY H H 1 8.781 0.007 . 1 . . . . . 166 GLY H . 50476 1 777 . 1 . 1 166 166 GLY C C 13 169.199 0.000 . 1 . . . . . 166 GLY C . 50476 1 778 . 1 . 1 166 166 GLY CA C 13 47.592 0.005 . 1 . . . . . 166 GLY CA . 50476 1 779 . 1 . 1 166 166 GLY N N 15 108.891 0.071 . 1 . . . . . 166 GLY N . 50476 1 780 . 1 . 1 167 167 PHE H H 1 7.438 0.008 . 1 . . . . . 167 PHE H . 50476 1 781 . 1 . 1 167 167 PHE C C 13 170.796 0.000 . 1 . . . . . 167 PHE C . 50476 1 782 . 1 . 1 167 167 PHE CA C 13 55.608 0.002 . 1 . . . . . 167 PHE CA . 50476 1 783 . 1 . 1 167 167 PHE CB C 13 38.716 0.001 . 1 . . . . . 167 PHE CB . 50476 1 784 . 1 . 1 167 167 PHE N N 15 120.952 0.045 . 1 . . . . . 167 PHE N . 50476 1 785 . 1 . 1 168 168 ASP H H 1 9.195 0.002 . 1 . . . . . 168 ASP H . 50476 1 786 . 1 . 1 168 168 ASP C C 13 175.729 0.000 . 1 . . . . . 168 ASP C . 50476 1 787 . 1 . 1 168 168 ASP CA C 13 52.847 0.002 . 1 . . . . . 168 ASP CA . 50476 1 788 . 1 . 1 168 168 ASP CB C 13 41.041 0.055 . 1 . . . . . 168 ASP CB . 50476 1 789 . 1 . 1 168 168 ASP N N 15 120.314 0.026 . 1 . . . . . 168 ASP N . 50476 1 790 . 1 . 1 169 169 ALA H H 1 8.237 0.021 . 1 . . . . . 169 ALA H . 50476 1 791 . 1 . 1 169 169 ALA C C 13 178.885 0.000 . 1 . . . . . 169 ALA C . 50476 1 792 . 1 . 1 169 169 ALA CA C 13 54.485 0.014 . 1 . . . . . 169 ALA CA . 50476 1 793 . 1 . 1 169 169 ALA CB C 13 18.524 0.018 . 1 . . . . . 169 ALA CB . 50476 1 794 . 1 . 1 169 169 ALA N N 15 130.873 0.137 . 1 . . . . . 169 ALA N . 50476 1 795 . 1 . 1 170 170 ALA H H 1 8.108 0.004 . 1 . . . . . 170 ALA H . 50476 1 796 . 1 . 1 170 170 ALA C C 13 182.573 0.000 . 1 . . . . . 170 ALA C . 50476 1 797 . 1 . 1 170 170 ALA CA C 13 54.776 0.037 . 1 . . . . . 170 ALA CA . 50476 1 798 . 1 . 1 170 170 ALA CB C 13 17.070 0.005 . 1 . . . . . 170 ALA CB . 50476 1 799 . 1 . 1 170 170 ALA N N 15 119.286 0.123 . 1 . . . . . 170 ALA N . 50476 1 800 . 1 . 1 171 171 ILE H H 1 7.677 0.005 . 1 . . . . . 171 ILE H . 50476 1 801 . 1 . 1 171 171 ILE C C 13 178.381 0.000 . 1 . . . . . 171 ILE C . 50476 1 802 . 1 . 1 171 171 ILE CA C 13 64.194 0.005 . 1 . . . . . 171 ILE CA . 50476 1 803 . 1 . 1 171 171 ILE CB C 13 37.679 0.006 . 1 . . . . . 171 ILE CB . 50476 1 804 . 1 . 1 171 171 ILE N N 15 120.233 0.033 . 1 . . . . . 171 ILE N . 50476 1 805 . 1 . 1 172 172 LEU H H 1 7.987 0.015 . 1 . . . . . 172 LEU H . 50476 1 806 . 1 . 1 172 172 LEU C C 13 179.114 0.000 . 1 . . . . . 172 LEU C . 50476 1 807 . 1 . 1 172 172 LEU CA C 13 58.783 0.019 . 1 . . . . . 172 LEU CA . 50476 1 808 . 1 . 1 172 172 LEU CB C 13 40.522 0.010 . 1 . . . . . 172 LEU CB . 50476 1 809 . 1 . 1 172 172 LEU N N 15 123.554 0.083 . 1 . . . . . 172 LEU N . 50476 1 810 . 1 . 1 173 173 ASP H H 1 9.386 0.003 . 1 . . . . . 173 ASP H . 50476 1 811 . 1 . 1 173 173 ASP C C 13 180.722 0.000 . 1 . . . . . 173 ASP C . 50476 1 812 . 1 . 1 173 173 ASP CA C 13 57.094 0.000 . 1 . . . . . 173 ASP CA . 50476 1 813 . 1 . 1 173 173 ASP CB C 13 39.009 0.003 . 1 . . . . . 173 ASP CB . 50476 1 814 . 1 . 1 173 173 ASP N N 15 118.006 0.018 . 1 . . . . . 173 ASP N . 50476 1 815 . 1 . 1 174 174 ALA H H 1 7.744 0.003 . 1 . . . . . 174 ALA H . 50476 1 816 . 1 . 1 174 174 ALA C C 13 180.280 0.000 . 1 . . . . . 174 ALA C . 50476 1 817 . 1 . 1 174 174 ALA CA C 13 54.685 0.014 . 1 . . . . . 174 ALA CA . 50476 1 818 . 1 . 1 174 174 ALA CB C 13 17.561 0.001 . 1 . . . . . 174 ALA CB . 50476 1 819 . 1 . 1 174 174 ALA N N 15 122.151 0.077 . 1 . . . . . 174 ALA N . 50476 1 820 . 1 . 1 175 175 GLU H H 1 8.400 0.008 . 1 . . . . . 175 GLU H . 50476 1 821 . 1 . 1 175 175 GLU C C 13 177.422 0.000 . 1 . . . . . 175 GLU C . 50476 1 822 . 1 . 1 175 175 GLU CA C 13 57.789 0.016 . 1 . . . . . 175 GLU CA . 50476 1 823 . 1 . 1 175 175 GLU CB C 13 28.272 0.009 . 1 . . . . . 175 GLU CB . 50476 1 824 . 1 . 1 175 175 GLU N N 15 120.634 0.059 . 1 . . . . . 175 GLU N . 50476 1 825 . 1 . 1 176 176 PHE H H 1 7.464 0.003 . 1 . . . . . 176 PHE H . 50476 1 826 . 1 . 1 176 176 PHE C C 13 174.987 0.000 . 1 . . . . . 176 PHE C . 50476 1 827 . 1 . 1 176 176 PHE CA C 13 57.776 0.013 . 1 . . . . . 176 PHE CA . 50476 1 828 . 1 . 1 176 176 PHE CB C 13 39.032 0.016 . 1 . . . . . 176 PHE CB . 50476 1 829 . 1 . 1 176 176 PHE N N 15 112.236 0.027 . 1 . . . . . 176 PHE N . 50476 1 830 . 1 . 1 177 177 GLY H H 1 7.720 0.004 . 1 . . . . . 177 GLY H . 50476 1 831 . 1 . 1 177 177 GLY C C 13 176.252 0.000 . 1 . . . . . 177 GLY C . 50476 1 832 . 1 . 1 177 177 GLY CA C 13 47.177 0.009 . 1 . . . . . 177 GLY CA . 50476 1 833 . 1 . 1 177 177 GLY N N 15 111.607 0.033 . 1 . . . . . 177 GLY N . 50476 1 834 . 1 . 1 178 178 LEU H H 1 8.478 0.004 . 1 . . . . . 178 LEU H . 50476 1 835 . 1 . 1 178 178 LEU C C 13 179.391 0.000 . 1 . . . . . 178 LEU C . 50476 1 836 . 1 . 1 178 178 LEU CA C 13 57.672 0.000 . 1 . . . . . 178 LEU CA . 50476 1 837 . 1 . 1 178 178 LEU CB C 13 40.631 0.011 . 1 . . . . . 178 LEU CB . 50476 1 838 . 1 . 1 178 178 LEU N N 15 115.360 0.096 . 1 . . . . . 178 LEU N . 50476 1 839 . 1 . 1 179 179 LYS H H 1 8.521 0.000 . 1 . . . . . 179 LYS H . 50476 1 840 . 1 . 1 179 179 LYS C C 13 181.509 0.000 . 1 . . . . . 179 LYS C . 50476 1 841 . 1 . 1 179 179 LYS CA C 13 59.876 0.007 . 1 . . . . . 179 LYS CA . 50476 1 842 . 1 . 1 179 179 LYS CB C 13 30.659 0.016 . 1 . . . . . 179 LYS CB . 50476 1 843 . 1 . 1 179 179 LYS N N 15 120.664 0.066 . 1 . . . . . 179 LYS N . 50476 1 844 . 1 . 1 180 180 GLU H H 1 8.827 0.023 . 1 . . . . . 180 GLU H . 50476 1 845 . 1 . 1 180 180 GLU C C 13 177.859 0.000 . 1 . . . . . 180 GLU C . 50476 1 846 . 1 . 1 180 180 GLU CA C 13 58.814 0.009 . 1 . . . . . 180 GLU CA . 50476 1 847 . 1 . 1 180 180 GLU CB C 13 28.057 0.009 . 1 . . . . . 180 GLU CB . 50476 1 848 . 1 . 1 180 180 GLU N N 15 119.607 0.133 . 1 . . . . . 180 GLU N . 50476 1 849 . 1 . 1 181 181 LYS H H 1 7.137 0.004 . 1 . . . . . 181 LYS H . 50476 1 850 . 1 . 1 181 181 LYS C C 13 175.622 0.000 . 1 . . . . . 181 LYS C . 50476 1 851 . 1 . 1 181 181 LYS CA C 13 56.275 0.010 . 1 . . . . . 181 LYS CA . 50476 1 852 . 1 . 1 181 181 LYS CB C 13 33.284 0.019 . 1 . . . . . 181 LYS CB . 50476 1 853 . 1 . 1 181 181 LYS N N 15 116.698 0.011 . 1 . . . . . 181 LYS N . 50476 1 854 . 1 . 1 182 182 GLY H H 1 7.718 0.005 . 1 . . . . . 182 GLY H . 50476 1 855 . 1 . 1 182 182 GLY C C 13 174.087 0.000 . 1 . . . . . 182 GLY C . 50476 1 856 . 1 . 1 182 182 GLY CA C 13 44.650 0.007 . 1 . . . . . 182 GLY CA . 50476 1 857 . 1 . 1 182 182 GLY N N 15 105.424 0.027 . 1 . . . . . 182 GLY N . 50476 1 858 . 1 . 1 183 183 TYR H H 1 8.097 0.007 . 1 . . . . . 183 TYR H . 50476 1 859 . 1 . 1 183 183 TYR C C 13 173.073 0.000 . 1 . . . . . 183 TYR C . 50476 1 860 . 1 . 1 183 183 TYR CA C 13 56.224 0.003 . 1 . . . . . 183 TYR CA . 50476 1 861 . 1 . 1 183 183 TYR CB C 13 43.392 0.021 . 1 . . . . . 183 TYR CB . 50476 1 862 . 1 . 1 183 183 TYR N N 15 118.677 0.044 . 1 . . . . . 183 TYR N . 50476 1 863 . 1 . 1 184 184 THR H H 1 8.764 0.005 . 1 . . . . . 184 THR H . 50476 1 864 . 1 . 1 184 184 THR C C 13 172.031 0.000 . 1 . . . . . 184 THR C . 50476 1 865 . 1 . 1 184 184 THR CA C 13 59.206 0.026 . 1 . . . . . 184 THR CA . 50476 1 866 . 1 . 1 184 184 THR CB C 13 69.763 0.019 . 1 . . . . . 184 THR CB . 50476 1 867 . 1 . 1 184 184 THR N N 15 111.391 0.033 . 1 . . . . . 184 THR N . 50476 1 868 . 1 . 1 185 185 SER H H 1 10.680 0.006 . 1 . . . . . 185 SER H . 50476 1 869 . 1 . 1 185 185 SER C C 13 173.616 0.000 . 1 . . . . . 185 SER C . 50476 1 870 . 1 . 1 185 185 SER CA C 13 59.670 0.052 . 1 . . . . . 185 SER CA . 50476 1 871 . 1 . 1 185 185 SER CB C 13 65.427 0.050 . 1 . . . . . 185 SER CB . 50476 1 872 . 1 . 1 185 185 SER N N 15 128.688 0.020 . 1 . . . . . 185 SER N . 50476 1 873 . 1 . 1 186 186 LEU H H 1 8.807 0.006 . 1 . . . . . 186 LEU H . 50476 1 874 . 1 . 1 186 186 LEU C C 13 176.014 0.000 . 1 . . . . . 186 LEU C . 50476 1 875 . 1 . 1 186 186 LEU CA C 13 55.702 0.017 . 1 . . . . . 186 LEU CA . 50476 1 876 . 1 . 1 186 186 LEU CB C 13 46.281 0.027 . 1 . . . . . 186 LEU CB . 50476 1 877 . 1 . 1 186 186 LEU N N 15 117.821 0.133 . 1 . . . . . 186 LEU N . 50476 1 878 . 1 . 1 187 187 VAL H H 1 7.234 0.006 . 1 . . . . . 187 VAL H . 50476 1 879 . 1 . 1 187 187 VAL C C 13 173.500 0.000 . 1 . . . . . 187 VAL C . 50476 1 880 . 1 . 1 187 187 VAL CA C 13 60.567 0.006 . 1 . . . . . 187 VAL CA . 50476 1 881 . 1 . 1 187 187 VAL CB C 13 36.743 0.005 . 1 . . . . . 187 VAL CB . 50476 1 882 . 1 . 1 187 187 VAL N N 15 113.776 0.036 . 1 . . . . . 187 VAL N . 50476 1 883 . 1 . 1 188 188 VAL H H 1 8.324 0.010 . 1 . . . . . 188 VAL H . 50476 1 884 . 1 . 1 188 188 VAL C C 13 174.679 0.000 . 1 . . . . . 188 VAL C . 50476 1 885 . 1 . 1 188 188 VAL CA C 13 60.475 0.041 . 1 . . . . . 188 VAL CA . 50476 1 886 . 1 . 1 188 188 VAL CB C 13 33.217 0.052 . 1 . . . . . 188 VAL CB . 50476 1 887 . 1 . 1 188 188 VAL N N 15 127.435 0.080 . 1 . . . . . 188 VAL N . 50476 1 888 . 1 . 1 189 189 VAL H H 1 10.044 0.003 . 1 . . . . . 189 VAL H . 50476 1 889 . 1 . 1 189 189 VAL CA C 13 58.447 0.000 . 1 . . . . . 189 VAL CA . 50476 1 890 . 1 . 1 189 189 VAL N N 15 126.087 0.061 . 1 . . . . . 189 VAL N . 50476 1 891 . 1 . 1 190 190 PRO C C 13 174.987 0.000 . 1 . . . . . 190 PRO C . 50476 1 892 . 1 . 1 190 190 PRO CA C 13 61.520 0.000 . 1 . . . . . 190 PRO CA . 50476 1 893 . 1 . 1 190 190 PRO CB C 13 31.915 0.000 . 1 . . . . . 190 PRO CB . 50476 1 894 . 1 . 1 191 191 VAL H H 1 8.981 0.003 . 1 . . . . . 191 VAL H . 50476 1 895 . 1 . 1 191 191 VAL C C 13 175.901 0.000 . 1 . . . . . 191 VAL C . 50476 1 896 . 1 . 1 191 191 VAL CA C 13 59.924 0.022 . 1 . . . . . 191 VAL CA . 50476 1 897 . 1 . 1 191 191 VAL CB C 13 34.634 0.002 . 1 . . . . . 191 VAL CB . 50476 1 898 . 1 . 1 191 191 VAL N N 15 120.228 0.161 . 1 . . . . . 191 VAL N . 50476 1 899 . 1 . 1 192 192 GLY H H 1 8.825 0.003 . 1 . . . . . 192 GLY H . 50476 1 900 . 1 . 1 192 192 GLY C C 13 169.103 0.000 . 1 . . . . . 192 GLY C . 50476 1 901 . 1 . 1 192 192 GLY CA C 13 46.203 0.010 . 1 . . . . . 192 GLY CA . 50476 1 902 . 1 . 1 192 192 GLY N N 15 112.751 0.087 . 1 . . . . . 192 GLY N . 50476 1 903 . 1 . 1 193 193 HIS H H 1 9.862 0.015 . 1 . . . . . 193 HIS H . 50476 1 904 . 1 . 1 193 193 HIS C C 13 175.106 0.000 . 1 . . . . . 193 HIS C . 50476 1 905 . 1 . 1 193 193 HIS CA C 13 54.972 0.004 . 1 . . . . . 193 HIS CA . 50476 1 906 . 1 . 1 193 193 HIS CB C 13 33.957 0.007 . 1 . . . . . 193 HIS CB . 50476 1 907 . 1 . 1 193 193 HIS N N 15 124.400 0.036 . 1 . . . . . 193 HIS N . 50476 1 908 . 1 . 1 194 194 HIS H H 1 10.627 0.006 . 1 . . . . . 194 HIS H . 50476 1 909 . 1 . 1 194 194 HIS C C 13 173.488 0.000 . 1 . . . . . 194 HIS C . 50476 1 910 . 1 . 1 194 194 HIS CA C 13 55.944 0.000 . 1 . . . . . 194 HIS CA . 50476 1 911 . 1 . 1 194 194 HIS CB C 13 28.688 0.001 . 1 . . . . . 194 HIS CB . 50476 1 912 . 1 . 1 194 194 HIS N N 15 123.380 0.045 . 1 . . . . . 194 HIS N . 50476 1 913 . 1 . 1 195 195 SER H H 1 8.155 0.000 . 1 . . . . . 195 SER H . 50476 1 914 . 1 . 1 195 195 SER CA C 13 55.452 0.000 . 1 . . . . . 195 SER CA . 50476 1 915 . 1 . 1 195 195 SER CB C 13 65.633 0.000 . 1 . . . . . 195 SER CB . 50476 1 916 . 1 . 1 195 195 SER N N 15 116.163 0.023 . 1 . . . . . 195 SER N . 50476 1 917 . 1 . 1 196 196 VAL C C 13 176.830 0.000 . 1 . . . . . 196 VAL C . 50476 1 918 . 1 . 1 196 196 VAL CA C 13 63.862 0.000 . 1 . . . . . 196 VAL CA . 50476 1 919 . 1 . 1 196 196 VAL CB C 13 30.721 0.000 . 1 . . . . . 196 VAL CB . 50476 1 920 . 1 . 1 197 197 GLU H H 1 7.898 0.004 . 1 . . . . . 197 GLU H . 50476 1 921 . 1 . 1 197 197 GLU C C 13 176.262 0.000 . 1 . . . . . 197 GLU C . 50476 1 922 . 1 . 1 197 197 GLU CA C 13 56.038 0.003 . 1 . . . . . 197 GLU CA . 50476 1 923 . 1 . 1 197 197 GLU CB C 13 28.361 0.015 . 1 . . . . . 197 GLU CB . 50476 1 924 . 1 . 1 197 197 GLU N N 15 117.626 0.012 . 1 . . . . . 197 GLU N . 50476 1 925 . 1 . 1 198 198 ASP H H 1 7.713 0.004 . 1 . . . . . 198 ASP H . 50476 1 926 . 1 . 1 198 198 ASP C C 13 176.783 0.000 . 1 . . . . . 198 ASP C . 50476 1 927 . 1 . 1 198 198 ASP CA C 13 52.957 0.024 . 1 . . . . . 198 ASP CA . 50476 1 928 . 1 . 1 198 198 ASP CB C 13 39.351 0.006 . 1 . . . . . 198 ASP CB . 50476 1 929 . 1 . 1 198 198 ASP N N 15 118.446 0.046 . 1 . . . . . 198 ASP N . 50476 1 930 . 1 . 1 199 199 PHE H H 1 7.769 0.003 . 1 . . . . . 199 PHE H . 50476 1 931 . 1 . 1 199 199 PHE C C 13 176.188 0.000 . 1 . . . . . 199 PHE C . 50476 1 932 . 1 . 1 199 199 PHE CA C 13 57.728 0.007 . 1 . . . . . 199 PHE CA . 50476 1 933 . 1 . 1 199 199 PHE CB C 13 37.886 0.019 . 1 . . . . . 199 PHE CB . 50476 1 934 . 1 . 1 199 199 PHE N N 15 127.846 0.019 . 1 . . . . . 199 PHE N . 50476 1 935 . 1 . 1 200 200 ASN H H 1 7.672 0.003 . 1 . . . . . 200 ASN H . 50476 1 936 . 1 . 1 200 200 ASN C C 13 176.099 0.000 . 1 . . . . . 200 ASN C . 50476 1 937 . 1 . 1 200 200 ASN CA C 13 52.796 0.000 . 1 . . . . . 200 ASN CA . 50476 1 938 . 1 . 1 200 200 ASN CB C 13 39.881 0.039 . 1 . . . . . 200 ASN CB . 50476 1 939 . 1 . 1 200 200 ASN N N 15 118.438 0.041 . 1 . . . . . 200 ASN N . 50476 1 940 . 1 . 1 201 201 ALA H H 1 6.972 0.005 . 1 . . . . . 201 ALA H . 50476 1 941 . 1 . 1 201 201 ALA C C 13 177.764 0.000 . 1 . . . . . 201 ALA C . 50476 1 942 . 1 . 1 201 201 ALA CA C 13 53.079 0.034 . 1 . . . . . 201 ALA CA . 50476 1 943 . 1 . 1 201 201 ALA CB C 13 17.214 0.008 . 1 . . . . . 201 ALA CB . 50476 1 944 . 1 . 1 201 201 ALA N N 15 119.813 0.061 . 1 . . . . . 201 ALA N . 50476 1 945 . 1 . 1 202 202 THR H H 1 6.960 0.003 . 1 . . . . . 202 THR H . 50476 1 946 . 1 . 1 202 202 THR C C 13 174.596 0.000 . 1 . . . . . 202 THR C . 50476 1 947 . 1 . 1 202 202 THR CA C 13 60.018 0.017 . 1 . . . . . 202 THR CA . 50476 1 948 . 1 . 1 202 202 THR CB C 13 68.572 0.018 . 1 . . . . . 202 THR CB . 50476 1 949 . 1 . 1 202 202 THR N N 15 102.115 0.059 . 1 . . . . . 202 THR N . 50476 1 950 . 1 . 1 203 203 LEU H H 1 6.465 0.007 . 1 . . . . . 203 LEU H . 50476 1 951 . 1 . 1 203 203 LEU CA C 13 52.044 0.000 . 1 . . . . . 203 LEU CA . 50476 1 952 . 1 . 1 203 203 LEU CB C 13 42.616 0.000 . 1 . . . . . 203 LEU CB . 50476 1 953 . 1 . 1 203 203 LEU N N 15 121.992 0.050 . 1 . . . . . 203 LEU N . 50476 1 954 . 1 . 1 204 204 PRO C C 13 178.034 0.000 . 1 . . . . . 204 PRO C . 50476 1 955 . 1 . 1 204 204 PRO CA C 13 62.193 0.000 . 1 . . . . . 204 PRO CA . 50476 1 956 . 1 . 1 204 204 PRO CB C 13 31.813 0.000 . 1 . . . . . 204 PRO CB . 50476 1 957 . 1 . 1 205 205 LYS H H 1 8.619 0.000 . 1 . . . . . 205 LYS H . 50476 1 958 . 1 . 1 205 205 LYS C C 13 178.225 0.000 . 1 . . . . . 205 LYS C . 50476 1 959 . 1 . 1 205 205 LYS CA C 13 56.411 0.000 . 1 . . . . . 205 LYS CA . 50476 1 960 . 1 . 1 205 205 LYS CB C 13 29.284 0.014 . 1 . . . . . 205 LYS CB . 50476 1 961 . 1 . 1 205 205 LYS N N 15 122.176 0.013 . 1 . . . . . 205 LYS N . 50476 1 962 . 1 . 1 206 206 SER H H 1 8.815 0.005 . 1 . . . . . 206 SER H . 50476 1 963 . 1 . 1 206 206 SER C C 13 175.347 0.000 . 1 . . . . . 206 SER C . 50476 1 964 . 1 . 1 206 206 SER CA C 13 55.885 0.035 . 1 . . . . . 206 SER CA . 50476 1 965 . 1 . 1 206 206 SER CB C 13 65.679 0.036 . 1 . . . . . 206 SER CB . 50476 1 966 . 1 . 1 206 206 SER N N 15 116.136 0.029 . 1 . . . . . 206 SER N . 50476 1 967 . 1 . 1 207 207 ARG H H 1 8.418 0.011 . 1 . . . . . 207 ARG H . 50476 1 968 . 1 . 1 207 207 ARG C C 13 174.437 0.000 . 1 . . . . . 207 ARG C . 50476 1 969 . 1 . 1 207 207 ARG CA C 13 52.120 0.012 . 1 . . . . . 207 ARG CA . 50476 1 970 . 1 . 1 207 207 ARG CB C 13 34.844 0.013 . 1 . . . . . 207 ARG CB . 50476 1 971 . 1 . 1 207 207 ARG N N 15 129.029 0.058 . 1 . . . . . 207 ARG N . 50476 1 972 . 1 . 1 208 208 LEU H H 1 9.617 0.009 . 1 . . . . . 208 LEU H . 50476 1 973 . 1 . 1 208 208 LEU CA C 13 52.842 0.000 . 1 . . . . . 208 LEU CA . 50476 1 974 . 1 . 1 208 208 LEU CB C 13 40.597 0.000 . 1 . . . . . 208 LEU CB . 50476 1 975 . 1 . 1 208 208 LEU N N 15 120.288 0.033 . 1 . . . . . 208 LEU N . 50476 1 976 . 1 . 1 209 209 PRO C C 13 177.230 0.000 . 1 . . . . . 209 PRO C . 50476 1 977 . 1 . 1 209 209 PRO CA C 13 62.198 0.000 . 1 . . . . . 209 PRO CA . 50476 1 978 . 1 . 1 209 209 PRO CB C 13 31.402 0.000 . 1 . . . . . 209 PRO CB . 50476 1 979 . 1 . 1 210 210 GLN H H 1 8.637 0.018 . 1 . . . . . 210 GLN H . 50476 1 980 . 1 . 1 210 210 GLN C C 13 176.935 0.000 . 1 . . . . . 210 GLN C . 50476 1 981 . 1 . 1 210 210 GLN CA C 13 57.521 0.015 . 1 . . . . . 210 GLN CA . 50476 1 982 . 1 . 1 210 210 GLN CB C 13 27.457 0.009 . 1 . . . . . 210 GLN CB . 50476 1 983 . 1 . 1 210 210 GLN N N 15 119.478 0.039 . 1 . . . . . 210 GLN N . 50476 1 984 . 1 . 1 211 211 ASN H H 1 8.132 0.016 . 1 . . . . . 211 ASN H . 50476 1 985 . 1 . 1 211 211 ASN C C 13 176.928 0.000 . 1 . . . . . 211 ASN C . 50476 1 986 . 1 . 1 211 211 ASN CA C 13 55.198 0.058 . 1 . . . . . 211 ASN CA . 50476 1 987 . 1 . 1 211 211 ASN CB C 13 36.657 0.018 . 1 . . . . . 211 ASN CB . 50476 1 988 . 1 . 1 211 211 ASN N N 15 111.446 0.045 . 1 . . . . . 211 ASN N . 50476 1 989 . 1 . 1 212 212 ILE H H 1 7.687 0.004 . 1 . . . . . 212 ILE H . 50476 1 990 . 1 . 1 212 212 ILE C C 13 176.833 0.000 . 1 . . . . . 212 ILE C . 50476 1 991 . 1 . 1 212 212 ILE CA C 13 62.907 0.005 . 1 . . . . . 212 ILE CA . 50476 1 992 . 1 . 1 212 212 ILE CB C 13 38.194 0.009 . 1 . . . . . 212 ILE CB . 50476 1 993 . 1 . 1 212 212 ILE N N 15 118.698 0.060 . 1 . . . . . 212 ILE N . 50476 1 994 . 1 . 1 213 213 THR H H 1 7.124 0.003 . 1 . . . . . 213 THR H . 50476 1 995 . 1 . 1 213 213 THR C C 13 173.413 0.000 . 1 . . . . . 213 THR C . 50476 1 996 . 1 . 1 213 213 THR CA C 13 62.077 0.001 . 1 . . . . . 213 THR CA . 50476 1 997 . 1 . 1 213 213 THR CB C 13 70.366 0.002 . 1 . . . . . 213 THR CB . 50476 1 998 . 1 . 1 213 213 THR N N 15 105.927 0.036 . 1 . . . . . 213 THR N . 50476 1 999 . 1 . 1 214 214 LEU H H 1 8.252 0.013 . 1 . . . . . 214 LEU H . 50476 1 1000 . 1 . 1 214 214 LEU C C 13 176.301 0.000 . 1 . . . . . 214 LEU C . 50476 1 1001 . 1 . 1 214 214 LEU CA C 13 54.867 0.017 . 1 . . . . . 214 LEU CA . 50476 1 1002 . 1 . 1 214 214 LEU CB C 13 45.039 0.006 . 1 . . . . . 214 LEU CB . 50476 1 1003 . 1 . 1 214 214 LEU N N 15 122.463 0.019 . 1 . . . . . 214 LEU N . 50476 1 1004 . 1 . 1 215 215 THR H H 1 8.900 0.005 . 1 . . . . . 215 THR H . 50476 1 1005 . 1 . 1 215 215 THR C C 13 172.835 0.000 . 1 . . . . . 215 THR C . 50476 1 1006 . 1 . 1 215 215 THR CA C 13 62.248 0.005 . 1 . . . . . 215 THR CA . 50476 1 1007 . 1 . 1 215 215 THR CB C 13 70.776 0.001 . 1 . . . . . 215 THR CB . 50476 1 1008 . 1 . 1 215 215 THR N N 15 124.392 0.065 . 1 . . . . . 215 THR N . 50476 1 1009 . 1 . 1 216 216 GLU H H 1 8.807 0.024 . 1 . . . . . 216 GLU H . 50476 1 1010 . 1 . 1 216 216 GLU C C 13 175.534 0.000 . 1 . . . . . 216 GLU C . 50476 1 1011 . 1 . 1 216 216 GLU CA C 13 55.317 0.014 . 1 . . . . . 216 GLU CA . 50476 1 1012 . 1 . 1 216 216 GLU CB C 13 30.824 0.009 . 1 . . . . . 216 GLU CB . 50476 1 1013 . 1 . 1 216 216 GLU N N 15 127.434 0.060 . 1 . . . . . 216 GLU N . 50476 1 1014 . 1 . 1 217 217 VAL H H 1 8.444 0.007 . 1 . . . . . 217 VAL H . 50476 1 1015 . 1 . 1 217 217 VAL C C 13 178.691 0.000 . 1 . . . . . 217 VAL C . 50476 1 1016 . 1 . 1 217 217 VAL CA C 13 61.303 0.000 . 1 . . . . . 217 VAL CA . 50476 1 1017 . 1 . 1 217 217 VAL CB C 13 34.223 0.000 . 1 . . . . . 217 VAL CB . 50476 1 1018 . 1 . 1 217 217 VAL N N 15 122.953 0.029 . 1 . . . . . 217 VAL N . 50476 1 stop_ save_