data_28139 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28139 _Entry.Title ; Backbone resonance assignment of dopamine N-acetyltransferase (Dat) in complex with Ac-CoA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-26 _Entry.Accession_date 2020-08-26 _Entry.Last_release_date 2020-08-26 _Entry.Original_release_date 2020-08-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _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 Chu-Ya Wu . . . . 28139 2 Yi-Zong Lee . . . . 28139 3 I-Chen Hu . . . . 28139 4 Liang-Yuan Chiu . . . . 28139 5 Wei-Cheng Ding . . . . 28139 6 Jing Wang . . . . 28139 7 Shih-Che Sue . . . . 28139 8 Shin-ichi Tate . . . . 28139 9 Ping-Chiang Lyu . . . . 28139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 586 28139 '15N chemical shifts' 192 28139 '1H chemical shifts' 192 28139 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-11-02 . original BMRB . 28139 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50445 'Backbone resonance assignment of dopamine N-acetyltransferase (Dat), apo form' 28139 PDB 3TE4 'Crystal structure of dopamine N Acetyltransferase in complex with acetyl-COA from Drosophila Melanogaster' 28139 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28139 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32796911 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An essential role of acetyl coenzyme A in the catalytic cycle of insect arylalkylamine N-acetyltransferase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 3 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 441 _Citation.Page_last 441 _Citation.Year 2020 _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 Chu-Ya Wu C. Y. . . 28139 1 2 I-Chen Hu I. C. . . 28139 1 3 Yi-Chen Yang Y. C. . . 28139 1 4 Wei-Cheng Ding W. C. . . 28139 1 5 Chih-Hsuan Lai C. H. . . 28139 1 6 Yi-Zong Lee Y. Z. . . 28139 1 7 Yi-Chung Liu Y. C. . . 28139 1 8 Hui-Chun Cheng H. C. . . 28139 1 9 Ping-Chiang Lyu P. C. . . 28139 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28139 _Assembly.ID 1 _Assembly.Name Dat/Ac-CoA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 25221.66 _Assembly.Enzyme_commission_number 2.3.1.87 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Dat 1 $entity_1 A . yes native no no . protein . 28139 1 2 Ac-CoA 2 $entity_ACO A . no native no no . cofactor . 28139 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 3TE4 . . X-ray 1.46 'Crystal structure of dopamine N Acetyltransferase in complex with acetyl-CoA from Drosophila Melanogaster' . 28139 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 28139 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dat_(dopamine_N-acetyltransferase) _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 ; GSHMPYTIELIQPEDGEAVI AMLKTFFFKDEPLNTFLDLG ECKELEKYSLKPLPDNCSYK AVNKKGEIIGVFLNGLMRRP SPDDVPEKAADSCEHPKFKK ILSLMDHVEEQFNIFDVYPD EELILDGKILSVDTNYRGLG IAGRLTERAYEYMRENGINV YHVLCSSHYSARVMEKLGFH EVFRMQFADYKPQGEVVFKP AAPHVGIQVMAKEV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; A truncated Dat (residues 21-230) was used. The three amino acids GSH remain after protease cleavage. ; _Entity.Ambiguous_conformational_states yes _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 214 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.1.87 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24412.06 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes PDB 3TE4 . 'Dopamine N-acetyltransferase' . . . . . . . . . . . . . . 28139 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 17 GLY . 28139 1 2 18 SER . 28139 1 3 19 HIS . 28139 1 4 20 MET . 28139 1 5 21 PRO . 28139 1 6 22 TYR . 28139 1 7 23 THR . 28139 1 8 24 ILE . 28139 1 9 25 GLU . 28139 1 10 26 LEU . 28139 1 11 27 ILE . 28139 1 12 28 GLN . 28139 1 13 29 PRO . 28139 1 14 30 GLU . 28139 1 15 31 ASP . 28139 1 16 32 GLY . 28139 1 17 33 GLU . 28139 1 18 34 ALA . 28139 1 19 35 VAL . 28139 1 20 36 ILE . 28139 1 21 37 ALA . 28139 1 22 38 MET . 28139 1 23 39 LEU . 28139 1 24 40 LYS . 28139 1 25 41 THR . 28139 1 26 42 PHE . 28139 1 27 43 PHE . 28139 1 28 44 PHE . 28139 1 29 45 LYS . 28139 1 30 46 ASP . 28139 1 31 47 GLU . 28139 1 32 48 PRO . 28139 1 33 49 LEU . 28139 1 34 50 ASN . 28139 1 35 51 THR . 28139 1 36 52 PHE . 28139 1 37 53 LEU . 28139 1 38 54 ASP . 28139 1 39 55 LEU . 28139 1 40 56 GLY . 28139 1 41 57 GLU . 28139 1 42 58 CYS . 28139 1 43 59 LYS . 28139 1 44 60 GLU . 28139 1 45 61 LEU . 28139 1 46 62 GLU . 28139 1 47 63 LYS . 28139 1 48 64 TYR . 28139 1 49 65 SER . 28139 1 50 66 LEU . 28139 1 51 67 LYS . 28139 1 52 68 PRO . 28139 1 53 69 LEU . 28139 1 54 70 PRO . 28139 1 55 71 ASP . 28139 1 56 72 ASN . 28139 1 57 73 CYS . 28139 1 58 74 SER . 28139 1 59 75 TYR . 28139 1 60 76 LYS . 28139 1 61 77 ALA . 28139 1 62 78 VAL . 28139 1 63 79 ASN . 28139 1 64 80 LYS . 28139 1 65 81 LYS . 28139 1 66 82 GLY . 28139 1 67 83 GLU . 28139 1 68 84 ILE . 28139 1 69 85 ILE . 28139 1 70 86 GLY . 28139 1 71 87 VAL . 28139 1 72 88 PHE . 28139 1 73 89 LEU . 28139 1 74 90 ASN . 28139 1 75 91 GLY . 28139 1 76 92 LEU . 28139 1 77 93 MET . 28139 1 78 94 ARG . 28139 1 79 95 ARG . 28139 1 80 96 PRO . 28139 1 81 97 SER . 28139 1 82 98 PRO . 28139 1 83 99 ASP . 28139 1 84 100 ASP . 28139 1 85 101 VAL . 28139 1 86 102 PRO . 28139 1 87 103 GLU . 28139 1 88 104 LYS . 28139 1 89 105 ALA . 28139 1 90 106 ALA . 28139 1 91 107 ASP . 28139 1 92 108 SER . 28139 1 93 109 CYS . 28139 1 94 110 GLU . 28139 1 95 111 HIS . 28139 1 96 112 PRO . 28139 1 97 113 LYS . 28139 1 98 114 PHE . 28139 1 99 115 LYS . 28139 1 100 116 LYS . 28139 1 101 117 ILE . 28139 1 102 118 LEU . 28139 1 103 119 SER . 28139 1 104 120 LEU . 28139 1 105 121 MET . 28139 1 106 122 ASP . 28139 1 107 123 HIS . 28139 1 108 124 VAL . 28139 1 109 125 GLU . 28139 1 110 126 GLU . 28139 1 111 127 GLN . 28139 1 112 128 PHE . 28139 1 113 129 ASN . 28139 1 114 130 ILE . 28139 1 115 131 PHE . 28139 1 116 132 ASP . 28139 1 117 133 VAL . 28139 1 118 134 TYR . 28139 1 119 135 PRO . 28139 1 120 136 ASP . 28139 1 121 137 GLU . 28139 1 122 138 GLU . 28139 1 123 139 LEU . 28139 1 124 140 ILE . 28139 1 125 141 LEU . 28139 1 126 142 ASP . 28139 1 127 143 GLY . 28139 1 128 144 LYS . 28139 1 129 145 ILE . 28139 1 130 146 LEU . 28139 1 131 147 SER . 28139 1 132 148 VAL . 28139 1 133 149 ASP . 28139 1 134 150 THR . 28139 1 135 151 ASN . 28139 1 136 152 TYR . 28139 1 137 153 ARG . 28139 1 138 154 GLY . 28139 1 139 155 LEU . 28139 1 140 156 GLY . 28139 1 141 157 ILE . 28139 1 142 158 ALA . 28139 1 143 159 GLY . 28139 1 144 160 ARG . 28139 1 145 161 LEU . 28139 1 146 162 THR . 28139 1 147 163 GLU . 28139 1 148 164 ARG . 28139 1 149 165 ALA . 28139 1 150 166 TYR . 28139 1 151 167 GLU . 28139 1 152 168 TYR . 28139 1 153 169 MET . 28139 1 154 170 ARG . 28139 1 155 171 GLU . 28139 1 156 172 ASN . 28139 1 157 173 GLY . 28139 1 158 174 ILE . 28139 1 159 175 ASN . 28139 1 160 176 VAL . 28139 1 161 177 TYR . 28139 1 162 178 HIS . 28139 1 163 179 VAL . 28139 1 164 180 LEU . 28139 1 165 181 CYS . 28139 1 166 182 SER . 28139 1 167 183 SER . 28139 1 168 184 HIS . 28139 1 169 185 TYR . 28139 1 170 186 SER . 28139 1 171 187 ALA . 28139 1 172 188 ARG . 28139 1 173 189 VAL . 28139 1 174 190 MET . 28139 1 175 191 GLU . 28139 1 176 192 LYS . 28139 1 177 193 LEU . 28139 1 178 194 GLY . 28139 1 179 195 PHE . 28139 1 180 196 HIS . 28139 1 181 197 GLU . 28139 1 182 198 VAL . 28139 1 183 199 PHE . 28139 1 184 200 ARG . 28139 1 185 201 MET . 28139 1 186 202 GLN . 28139 1 187 203 PHE . 28139 1 188 204 ALA . 28139 1 189 205 ASP . 28139 1 190 206 TYR . 28139 1 191 207 LYS . 28139 1 192 208 PRO . 28139 1 193 209 GLN . 28139 1 194 210 GLY . 28139 1 195 211 GLU . 28139 1 196 212 VAL . 28139 1 197 213 VAL . 28139 1 198 214 PHE . 28139 1 199 215 LYS . 28139 1 200 216 PRO . 28139 1 201 217 ALA . 28139 1 202 218 ALA . 28139 1 203 219 PRO . 28139 1 204 220 HIS . 28139 1 205 221 VAL . 28139 1 206 222 GLY . 28139 1 207 223 ILE . 28139 1 208 224 GLN . 28139 1 209 225 VAL . 28139 1 210 226 MET . 28139 1 211 227 ALA . 28139 1 212 228 LYS . 28139 1 213 229 GLU . 28139 1 214 230 VAL . 28139 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 . GLY 1 1 28139 1 . SER 2 2 28139 1 . HIS 3 3 28139 1 . MET 4 4 28139 1 . PRO 5 5 28139 1 . TYR 6 6 28139 1 . THR 7 7 28139 1 . ILE 8 8 28139 1 . GLU 9 9 28139 1 . LEU 10 10 28139 1 . ILE 11 11 28139 1 . GLN 12 12 28139 1 . PRO 13 13 28139 1 . GLU 14 14 28139 1 . ASP 15 15 28139 1 . GLY 16 16 28139 1 . GLU 17 17 28139 1 . ALA 18 18 28139 1 . VAL 19 19 28139 1 . ILE 20 20 28139 1 . ALA 21 21 28139 1 . MET 22 22 28139 1 . LEU 23 23 28139 1 . LYS 24 24 28139 1 . THR 25 25 28139 1 . PHE 26 26 28139 1 . PHE 27 27 28139 1 . PHE 28 28 28139 1 . LYS 29 29 28139 1 . ASP 30 30 28139 1 . GLU 31 31 28139 1 . PRO 32 32 28139 1 . LEU 33 33 28139 1 . ASN 34 34 28139 1 . THR 35 35 28139 1 . PHE 36 36 28139 1 . LEU 37 37 28139 1 . ASP 38 38 28139 1 . LEU 39 39 28139 1 . GLY 40 40 28139 1 . GLU 41 41 28139 1 . CYS 42 42 28139 1 . LYS 43 43 28139 1 . GLU 44 44 28139 1 . LEU 45 45 28139 1 . GLU 46 46 28139 1 . LYS 47 47 28139 1 . TYR 48 48 28139 1 . SER 49 49 28139 1 . LEU 50 50 28139 1 . LYS 51 51 28139 1 . PRO 52 52 28139 1 . LEU 53 53 28139 1 . PRO 54 54 28139 1 . ASP 55 55 28139 1 . ASN 56 56 28139 1 . CYS 57 57 28139 1 . SER 58 58 28139 1 . TYR 59 59 28139 1 . LYS 60 60 28139 1 . ALA 61 61 28139 1 . VAL 62 62 28139 1 . ASN 63 63 28139 1 . LYS 64 64 28139 1 . LYS 65 65 28139 1 . GLY 66 66 28139 1 . GLU 67 67 28139 1 . ILE 68 68 28139 1 . ILE 69 69 28139 1 . GLY 70 70 28139 1 . VAL 71 71 28139 1 . PHE 72 72 28139 1 . LEU 73 73 28139 1 . ASN 74 74 28139 1 . GLY 75 75 28139 1 . LEU 76 76 28139 1 . MET 77 77 28139 1 . ARG 78 78 28139 1 . ARG 79 79 28139 1 . PRO 80 80 28139 1 . SER 81 81 28139 1 . PRO 82 82 28139 1 . ASP 83 83 28139 1 . ASP 84 84 28139 1 . VAL 85 85 28139 1 . PRO 86 86 28139 1 . GLU 87 87 28139 1 . LYS 88 88 28139 1 . ALA 89 89 28139 1 . ALA 90 90 28139 1 . ASP 91 91 28139 1 . SER 92 92 28139 1 . CYS 93 93 28139 1 . GLU 94 94 28139 1 . HIS 95 95 28139 1 . PRO 96 96 28139 1 . LYS 97 97 28139 1 . PHE 98 98 28139 1 . LYS 99 99 28139 1 . LYS 100 100 28139 1 . ILE 101 101 28139 1 . LEU 102 102 28139 1 . SER 103 103 28139 1 . LEU 104 104 28139 1 . MET 105 105 28139 1 . ASP 106 106 28139 1 . HIS 107 107 28139 1 . VAL 108 108 28139 1 . GLU 109 109 28139 1 . GLU 110 110 28139 1 . GLN 111 111 28139 1 . PHE 112 112 28139 1 . ASN 113 113 28139 1 . ILE 114 114 28139 1 . PHE 115 115 28139 1 . ASP 116 116 28139 1 . VAL 117 117 28139 1 . TYR 118 118 28139 1 . PRO 119 119 28139 1 . ASP 120 120 28139 1 . GLU 121 121 28139 1 . GLU 122 122 28139 1 . LEU 123 123 28139 1 . ILE 124 124 28139 1 . LEU 125 125 28139 1 . ASP 126 126 28139 1 . GLY 127 127 28139 1 . LYS 128 128 28139 1 . ILE 129 129 28139 1 . LEU 130 130 28139 1 . SER 131 131 28139 1 . VAL 132 132 28139 1 . ASP 133 133 28139 1 . THR 134 134 28139 1 . ASN 135 135 28139 1 . TYR 136 136 28139 1 . ARG 137 137 28139 1 . GLY 138 138 28139 1 . LEU 139 139 28139 1 . GLY 140 140 28139 1 . ILE 141 141 28139 1 . ALA 142 142 28139 1 . GLY 143 143 28139 1 . ARG 144 144 28139 1 . LEU 145 145 28139 1 . THR 146 146 28139 1 . GLU 147 147 28139 1 . ARG 148 148 28139 1 . ALA 149 149 28139 1 . TYR 150 150 28139 1 . GLU 151 151 28139 1 . TYR 152 152 28139 1 . MET 153 153 28139 1 . ARG 154 154 28139 1 . GLU 155 155 28139 1 . ASN 156 156 28139 1 . GLY 157 157 28139 1 . ILE 158 158 28139 1 . ASN 159 159 28139 1 . VAL 160 160 28139 1 . TYR 161 161 28139 1 . HIS 162 162 28139 1 . VAL 163 163 28139 1 . LEU 164 164 28139 1 . CYS 165 165 28139 1 . SER 166 166 28139 1 . SER 167 167 28139 1 . HIS 168 168 28139 1 . TYR 169 169 28139 1 . SER 170 170 28139 1 . ALA 171 171 28139 1 . ARG 172 172 28139 1 . VAL 173 173 28139 1 . MET 174 174 28139 1 . GLU 175 175 28139 1 . LYS 176 176 28139 1 . LEU 177 177 28139 1 . GLY 178 178 28139 1 . PHE 179 179 28139 1 . HIS 180 180 28139 1 . GLU 181 181 28139 1 . VAL 182 182 28139 1 . PHE 183 183 28139 1 . ARG 184 184 28139 1 . MET 185 185 28139 1 . GLN 186 186 28139 1 . PHE 187 187 28139 1 . ALA 188 188 28139 1 . ASP 189 189 28139 1 . TYR 190 190 28139 1 . LYS 191 191 28139 1 . PRO 192 192 28139 1 . GLN 193 193 28139 1 . GLY 194 194 28139 1 . GLU 195 195 28139 1 . VAL 196 196 28139 1 . VAL 197 197 28139 1 . PHE 198 198 28139 1 . LYS 199 199 28139 1 . PRO 200 200 28139 1 . ALA 201 201 28139 1 . ALA 202 202 28139 1 . PRO 203 203 28139 1 . HIS 204 204 28139 1 . VAL 205 205 28139 1 . GLY 206 206 28139 1 . ILE 207 207 28139 1 . GLN 208 208 28139 1 . VAL 209 209 28139 1 . MET 210 210 28139 1 . ALA 211 211 28139 1 . LYS 212 212 28139 1 . GLU 213 213 28139 1 . VAL 214 214 28139 1 stop_ save_ save_entity_ACO _Entity.Sf_category entity _Entity.Sf_framecode entity_ACO _Entity.Entry_ID 28139 _Entity.ID 2 _Entity.BMRB_code ACO _Entity.Name entity_ACO _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 ACO _Entity.Nonpolymer_comp_label $chem_comp_ACO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 809.571 _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 'ACETYL COENZYME *A' BMRB 28139 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ACETYL COENZYME *A' BMRB 28139 2 ACO 'Three letter code' 28139 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 ACO $chem_comp_ACO 28139 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28139 _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 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 28139 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 28139 _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 . . . . . . pET28a . . . 28139 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACO _Chem_comp.Entry_ID 28139 _Chem_comp.ID ACO _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL COENZYME *A' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACO _Chem_comp.PDB_code ACO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACO _Chem_comp.Number_atoms_all 89 _Chem_comp.Number_atoms_nh 51 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C23 H38 N7 O17 P3 S' _Chem_comp.Formula_weight 809.571 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4CSC _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 28139 ACO CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28139 ACO CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 28139 ACO CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 28139 ACO ; InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ; InChI InChI 1.03 28139 ACO O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C SMILES ACDLabs 10.04 28139 ACO ZSLZBFCDCINBPY-ZSJPKINUSA-N InChIKey InChI 1.03 28139 ACO 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 ; S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28139 ACO ; S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 28139 ACO 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 N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 19.454 . -8.026 . 13.229 . 4.880 1.108 -10.650 1 . 28139 ACO C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 19.031 . -8.723 . 14.335 . 3.865 1.949 -10.587 2 . 28139 ACO N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 18.216 . -9.761 . 14.349 . 2.906 1.834 -9.692 3 . 28139 ACO C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 17.880 . -10.166 . 13.105 . 2.922 0.844 -8.806 4 . 28139 ACO C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 18.255 . -9.596 . 11.880 . 3.985 -0.074 -8.828 5 . 28139 ACO C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 19.131 . -8.416 . 11.965 . 4.984 0.090 -9.802 6 . 28139 ACO N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 19.609 . -7.773 . 10.933 . 6.052 -0.786 -9.876 7 . 28139 ACO N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 17.746 . -10.305 . 10.829 . 3.765 -0.963 -7.830 8 . 28139 ACO C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 17.077 . -11.300 . 11.352 . 2.664 -0.653 -7.208 9 . 28139 ACO N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 17.092 . -11.255 . 12.744 . 2.109 0.457 -7.771 10 . 28139 ACO C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 16.126 . -11.919 . 13.658 . 0.867 1.113 -7.352 11 . 28139 ACO C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 14.706 . -11.727 . 13.201 . -0.359 0.446 -8.025 12 . 28139 ACO O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 14.344 . -10.393 . 13.602 . -0.607 1.017 -9.312 13 . 28139 ACO C3B C3B C3B AC3* . C . . S 0 . . . 1 no no . . . . 14.087 . -12.802 . 14.105 . -1.502 0.796 -7.036 14 . 28139 ACO O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 14.151 . -12.386 . 15.441 . -2.229 1.937 -7.496 15 . 28139 ACO P3B P3B P3B AP3* . P . . N 0 . . . 1 no no . . . . 12.752 . -12.925 . 16.226 . -3.762 1.474 -7.665 16 . 28139 ACO O7A O7A O7A AO7 . O . . N 0 . . . 1 no no . . . . 11.450 . -12.417 . 15.444 . -4.284 1.009 -6.361 17 . 28139 ACO O8A O8A O8A AO8 . O . . N 0 . . . 1 no no . . . . 12.674 . -12.290 . 17.682 . -4.644 2.717 -8.184 18 . 28139 ACO O9A O9A O9A AO9 . O . . N 0 . . . 1 no no . . . . 12.854 . -14.510 . 16.260 . -3.845 0.274 -8.736 19 . 28139 ACO C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 15.029 . -13.998 . 13.790 . -0.771 1.110 -5.716 20 . 28139 ACO O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 16.332 . -13.345 . 13.539 . 0.633 0.905 -5.943 21 . 28139 ACO C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 14.785 . -14.905 . 12.590 . -1.262 0.171 -4.613 22 . 28139 ACO O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 14.345 . -14.017 . 11.510 . -0.574 0.464 -3.396 23 . 28139 ACO P1A P1A P1A AP1 . P . . S 0 . . . 1 no no . . . . 14.851 . -14.286 . 10.004 . -1.138 -0.555 -2.285 24 . 28139 ACO O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 14.034 . -15.422 . 9.445 . -0.875 -1.947 -2.714 25 . 28139 ACO O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 16.361 . -14.371 . 9.930 . -2.724 -0.337 -2.112 26 . 28139 ACO O3A O3A O3A AO3 . O . . N 0 . . . 1 no no . . . . 14.383 . -13.014 . 9.225 . -0.401 -0.279 -0.880 27 . 28139 ACO P2A P2A P2A AP2 . P . . S 0 . . . 1 no no . . . . 12.972 . -12.627 . 8.484 . -1.010 -1.329 0.178 28 . 28139 ACO O4A O4A O4A AO4 . O . . N 0 . . . 1 no no . . . . 12.853 . -13.313 . 7.102 . -2.470 -1.116 0.299 29 . 28139 ACO O5A O5A O5A AO5 . O . . N 0 . . . 1 no no . . . . 11.730 . -12.862 . 9.384 . -0.727 -2.830 -0.330 30 . 28139 ACO O6A O6A O6A AO6 . O . . N 0 . . . 1 no no . . . . 13.294 . -11.033 . 8.301 . -0.315 -1.108 1.613 31 . 28139 ACO CBP CBP CBP PC11 . C . . N 0 . . . 1 no no . . . . 14.722 . -9.255 . 7.586 . -0.273 -1.907 3.893 32 . 28139 ACO CCP CCP CCP PC12 . C . . N 0 . . . 1 no no . . . . 14.299 . -10.695 . 7.342 . -0.894 -2.063 2.504 33 . 28139 ACO CDP CDP CDP PC13 . C . . N 0 . . . 1 no no . . . . 15.399 . -8.610 . 6.342 . -0.542 -0.494 4.416 34 . 28139 ACO CEP CEP CEP PC14 . C . . N 0 . . . 1 no no . . . . 13.360 . -8.579 . 7.900 . 1.236 -2.140 3.807 35 . 28139 ACO CAP CAP CAP PC10 . C . . R 0 . . . 1 no no . . . . 15.698 . -9.274 . 8.810 . -0.893 -2.929 4.847 36 . 28139 ACO OAP OAP OAP PO10 . O . . N 0 . . . 1 no no . . . . 16.876 . -10.022 . 8.513 . -0.744 -4.242 4.302 37 . 28139 ACO C9P C9P C9P PC9 . C . . N 0 . . . 1 no no . . . . 16.011 . -7.871 . 9.428 . -0.197 -2.858 6.182 38 . 28139 ACO O9P O9P O9P PO9 . O . . N 0 . . . 1 no no . . . . 15.199 . -7.343 . 10.304 . 0.579 -3.730 6.508 39 . 28139 ACO N8P N8P N8P PN8 . N . . N 0 . . . 1 no no . . . . 17.157 . -7.286 . 9.025 . -0.438 -1.825 7.013 40 . 28139 ACO C7P C7P C7P PC7 . C . . N 0 . . . 1 no no . . . . 17.489 . -5.881 . 9.314 . 0.252 -1.745 8.302 41 . 28139 ACO C6P C6P C6P PC6 . C . . N 0 . . . 1 no no . . . . 16.590 . -4.936 . 8.485 . -0.197 -0.486 9.046 42 . 28139 ACO C5P C5P C5P PC5 . C . . N 0 . . . 1 no no . . . . 17.099 . -4.759 . 7.062 . 0.513 -0.404 10.372 43 . 28139 ACO O5P O5P O5P PO5 . O . . N 0 . . . 1 no no . . . . 18.326 . -4.634 . 6.780 . 1.302 -1.268 10.691 44 . 28139 ACO N4P N4P N4P PN4 . N . . N 0 . . . 1 no no . . . . 16.168 . -4.615 . 6.173 . 0.272 0.628 11.203 45 . 28139 ACO C3P C3P C3P PC3 . C . . N 0 . . . 1 no no . . . . 16.439 . -4.543 . 4.699 . 0.963 0.708 12.492 46 . 28139 ACO C2P C2P C2P PC2 . C . . N 0 . . . 1 no no . . . . 16.572 . -5.971 . 4.041 . 0.513 1.968 13.235 47 . 28139 ACO S1P S1P S1P PS1 . S . . N 0 . . . 1 no no . . . . 16.780 . -5.770 . 2.235 . 1.367 2.066 14.828 48 . 28139 ACO C C C C . C . . N 0 . . . 1 no no . . . . 15.521 . -4.551 . 1.818 . 0.700 3.522 15.434 49 . 28139 ACO O O O O . O . . N 0 . . . 1 no no . . . . 14.544 . -4.705 . 2.505 . -0.111 4.137 14.775 50 . 28139 ACO CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 15.740 . -3.367 . 0.874 . 1.122 4.039 16.785 51 . 28139 ACO H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 19.388 . -8.412 . 15.331 . 3.819 2.763 -11.296 52 . 28139 ACO H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 19.367 . -8.065 . 9.986 . 6.736 -0.662 -10.553 53 . 28139 ACO H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 20.625 . -7.751 . 11.011 . 6.117 -1.525 -9.251 54 . 28139 ACO H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 16.580 . -12.055 . 10.720 . 2.251 -1.195 -6.371 55 . 28139 ACO H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 16.280 . -11.498 . 14.679 . 0.900 2.177 -7.583 56 . 28139 ACO H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 14.439 . -11.818 . 12.122 . -0.224 -0.632 -8.099 57 . 28139 ACO HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 13.447 . -10.271 . 13.313 . 0.177 0.844 -9.850 58 . 28139 ACO H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 13.009 . -13.035 . 13.939 . -2.170 -0.054 -6.908 59 . 28139 ACO HOA8 HOA8 HOA8 8HOA . H . . N 0 . . . 0 no no . . . . 11.888 . -12.592 . 18.122 . -5.552 2.398 -8.272 60 . 28139 ACO HOA9 HOA9 HOA9 9HOA . H . . N 0 . . . 0 no no . . . . 12.068 . -14.812 . 16.700 . -3.496 0.619 -9.569 61 . 28139 ACO H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 14.898 . -14.698 . 14.648 . -0.952 2.146 -5.429 62 . 28139 ACO H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 15.662 . -15.537 . 12.320 . -1.067 -0.861 -4.901 63 . 28139 ACO H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 14.078 . -15.742 . 12.797 . -2.334 0.310 -4.468 64 . 28139 ACO HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 16.659 . -14.529 . 9.042 . -2.851 0.579 -1.832 65 . 28139 ACO HOA5 HOA5 HOA5 5HOA . H . . N 0 . . . 0 no no . . . . 10.912 . -12.637 . 8.954 . 0.232 -2.926 -0.395 66 . 28139 ACO H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 15.159 . -11.403 . 7.352 . -0.702 -3.070 2.132 67 . 28139 ACO H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 13.969 . -10.874 . 6.292 . -1.969 -1.897 2.565 68 . 28139 ACO H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 15.709 . -7.554 . 6.520 . -1.609 -0.372 4.602 69 . 28139 ACO H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 16.259 . -9.225 . 5.990 . 0.008 -0.338 5.343 70 . 28139 ACO H133 H133 H133 3H13 . H . . N 0 . . . 0 no no . . . . 14.742 . -8.687 . 5.443 . -0.217 0.235 3.674 71 . 28139 ACO H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 13.670 . -7.523 . 8.078 . 1.427 -3.146 3.435 72 . 28139 ACO H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 12.570 . -8.717 . 7.124 . 1.677 -1.411 3.127 73 . 28139 ACO H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . 12.775 . -9.048 . 8.725 . 1.678 -2.028 4.797 74 . 28139 ACO H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 15.147 . -9.800 . 9.624 . -1.953 -2.709 4.978 75 . 28139 ACO HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 17.468 . -10.033 . 9.255 . 0.205 -4.396 4.202 76 . 28139 ACO HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 17.773 . -7.907 . 8.500 . -1.070 -1.134 6.758 77 . 28139 ACO H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 17.433 . -5.656 . 10.404 . 1.328 -1.703 8.135 78 . 28139 ACO H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 18.572 . -5.668 . 9.156 . 0.011 -2.625 8.899 79 . 28139 ACO H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 15.528 . -5.278 . 8.494 . -1.274 -0.528 9.212 80 . 28139 ACO H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 16.463 . -3.951 . 8.993 . 0.043 0.393 8.449 81 . 28139 ACO HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 15.252 . -4.560 . 6.618 . -0.358 1.319 10.947 82 . 28139 ACO H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 15.666 . -3.930 . 4.177 . 2.040 0.750 12.325 83 . 28139 ACO H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 17.336 . -3.917 . 4.485 . 0.722 -0.171 13.089 84 . 28139 ACO H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 17.388 . -6.576 . 4.499 . -0.562 1.926 13.402 85 . 28139 ACO H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 15.718 . -6.640 . 4.299 . 0.754 2.847 12.638 86 . 28139 ACO HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 14.960 . -2.612 . 0.615 . 0.595 4.969 16.998 87 . 28139 ACO HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 16.621 . -2.803 . 1.260 . 0.879 3.300 17.549 88 . 28139 ACO HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 16.117 . -3.785 . -0.088 . 2.196 4.221 16.785 89 . 28139 ACO 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 N1A C2A yes N 1 . 28139 ACO 2 . DOUB N1A C6A yes N 2 . 28139 ACO 3 . DOUB C2A N3A yes N 3 . 28139 ACO 4 . SING C2A H2A no N 4 . 28139 ACO 5 . SING N3A C4A yes N 5 . 28139 ACO 6 . DOUB C4A C5A yes N 6 . 28139 ACO 7 . SING C4A N9A yes N 7 . 28139 ACO 8 . SING C5A C6A yes N 8 . 28139 ACO 9 . SING C5A N7A yes N 9 . 28139 ACO 10 . SING C6A N6A no N 10 . 28139 ACO 11 . SING N6A H61A no N 11 . 28139 ACO 12 . SING N6A H62A no N 12 . 28139 ACO 13 . DOUB N7A C8A yes N 13 . 28139 ACO 14 . SING C8A N9A yes N 14 . 28139 ACO 15 . SING C8A H8A no N 15 . 28139 ACO 16 . SING N9A C1B no N 16 . 28139 ACO 17 . SING C1B C2B no N 17 . 28139 ACO 18 . SING C1B O4B no N 18 . 28139 ACO 19 . SING C1B H1B no N 19 . 28139 ACO 20 . SING C2B O2B no N 20 . 28139 ACO 21 . SING C2B C3B no N 21 . 28139 ACO 22 . SING C2B H2B no N 22 . 28139 ACO 23 . SING O2B HO2A no N 23 . 28139 ACO 24 . SING C3B O3B no N 24 . 28139 ACO 25 . SING C3B C4B no N 25 . 28139 ACO 26 . SING C3B H3B no N 26 . 28139 ACO 27 . SING O3B P3B no N 27 . 28139 ACO 28 . DOUB P3B O7A no N 28 . 28139 ACO 29 . SING P3B O8A no N 29 . 28139 ACO 30 . SING P3B O9A no N 30 . 28139 ACO 31 . SING O8A HOA8 no N 31 . 28139 ACO 32 . SING O9A HOA9 no N 32 . 28139 ACO 33 . SING C4B O4B no N 33 . 28139 ACO 34 . SING C4B C5B no N 34 . 28139 ACO 35 . SING C4B H4B no N 35 . 28139 ACO 36 . SING C5B O5B no N 36 . 28139 ACO 37 . SING C5B H51A no N 37 . 28139 ACO 38 . SING C5B H52A no N 38 . 28139 ACO 39 . SING O5B P1A no N 39 . 28139 ACO 40 . DOUB P1A O1A no N 40 . 28139 ACO 41 . SING P1A O2A no N 41 . 28139 ACO 42 . SING P1A O3A no N 42 . 28139 ACO 43 . SING O2A HOA2 no N 43 . 28139 ACO 44 . SING O3A P2A no N 44 . 28139 ACO 45 . DOUB P2A O4A no N 45 . 28139 ACO 46 . SING P2A O5A no N 46 . 28139 ACO 47 . SING P2A O6A no N 47 . 28139 ACO 48 . SING O5A HOA5 no N 48 . 28139 ACO 49 . SING O6A CCP no N 49 . 28139 ACO 50 . SING CBP CCP no N 50 . 28139 ACO 51 . SING CBP CDP no N 51 . 28139 ACO 52 . SING CBP CEP no N 52 . 28139 ACO 53 . SING CBP CAP no N 53 . 28139 ACO 54 . SING CCP H121 no N 54 . 28139 ACO 55 . SING CCP H122 no N 55 . 28139 ACO 56 . SING CDP H131 no N 56 . 28139 ACO 57 . SING CDP H132 no N 57 . 28139 ACO 58 . SING CDP H133 no N 58 . 28139 ACO 59 . SING CEP H141 no N 59 . 28139 ACO 60 . SING CEP H142 no N 60 . 28139 ACO 61 . SING CEP H143 no N 61 . 28139 ACO 62 . SING CAP OAP no N 62 . 28139 ACO 63 . SING CAP C9P no N 63 . 28139 ACO 64 . SING CAP H10 no N 64 . 28139 ACO 65 . SING OAP HO1 no N 65 . 28139 ACO 66 . DOUB C9P O9P no N 66 . 28139 ACO 67 . SING C9P N8P no N 67 . 28139 ACO 68 . SING N8P C7P no N 68 . 28139 ACO 69 . SING N8P HN8 no N 69 . 28139 ACO 70 . SING C7P C6P no N 70 . 28139 ACO 71 . SING C7P H71 no N 71 . 28139 ACO 72 . SING C7P H72 no N 72 . 28139 ACO 73 . SING C6P C5P no N 73 . 28139 ACO 74 . SING C6P H61 no N 74 . 28139 ACO 75 . SING C6P H62 no N 75 . 28139 ACO 76 . DOUB C5P O5P no N 76 . 28139 ACO 77 . SING C5P N4P no N 77 . 28139 ACO 78 . SING N4P C3P no N 78 . 28139 ACO 79 . SING N4P HN4 no N 79 . 28139 ACO 80 . SING C3P C2P no N 80 . 28139 ACO 81 . SING C3P H31 no N 81 . 28139 ACO 82 . SING C3P H32 no N 82 . 28139 ACO 83 . SING C2P S1P no N 83 . 28139 ACO 84 . SING C2P H21 no N 84 . 28139 ACO 85 . SING C2P H22 no N 85 . 28139 ACO 86 . SING S1P C no N 86 . 28139 ACO 87 . DOUB C O no N 87 . 28139 ACO 88 . SING C CH3 no N 88 . 28139 ACO 89 . SING CH3 HH31 no N 89 . 28139 ACO 90 . SING CH3 HH32 no N 90 . 28139 ACO 91 . SING CH3 HH33 no N 91 . 28139 ACO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28139 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dat (dopamine N-acetyltransferase)' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1 . . mM . . . . 28139 1 2 Acetyl-CoA 'natural abundance' . . 2 $entity_ACO . . 3 . . mM . . . . 28139 1 3 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 28139 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 28139 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 28139 1 6 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 28139 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 28139 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '50 mM Tris-HCl (pH 7.0)/1 mM DTT/100mM NaCl/10% D2O/0.2 mM DSS' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 28139 1 pH 7.0 . pH 28139 1 pressure 1 . atm 28139 1 temperature 298 . K 28139 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28139 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28139 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 28139 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28139 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28139 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 28139 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28139 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28139 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28139 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28139 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28139 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III HD' . 850 'with cryo probe' . . 28139 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28139 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 5 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28139 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28139 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28139 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28139 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28139 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28139 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28139 1 2 '3D HNCA' . . . 28139 1 3 '3D HN(CO)CA' . . . 28139 1 4 '3D HNCACB' . . . 28139 1 5 '3D HN(COCA)CB' . . . 28139 1 6 '3D HNCO' . . . 28139 1 7 '3D HN(CA)CO' . . . 28139 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 5 5 PRO C C 13 175.303 0.00 . 1 . . . . . 21 PRO C . 28139 1 2 . 1 . 1 5 5 PRO CA C 13 62.924 0.01 . 1 . . . . . 21 PRO CA . 28139 1 3 . 1 . 1 5 5 PRO CB C 13 30.931 0.00 . 1 . . . . . 21 PRO CB . 28139 1 4 . 1 . 1 6 6 TYR H H 1 7.228 0.00 . 1 . . . . . 22 TYR HN . 28139 1 5 . 1 . 1 6 6 TYR C C 13 173.804 0.01 . 1 . . . . . 22 TYR C . 28139 1 6 . 1 . 1 6 6 TYR CA C 13 55.587 0.02 . 1 . . . . . 22 TYR CA . 28139 1 7 . 1 . 1 6 6 TYR CB C 13 39.539 0.02 . 1 . . . . . 22 TYR CB . 28139 1 8 . 1 . 1 6 6 TYR N N 15 115.029 0.01 . 1 . . . . . 22 TYR N . 28139 1 9 . 1 . 1 7 7 THR H H 1 8.765 0.00 . 1 . . . . . 23 THR HN . 28139 1 10 . 1 . 1 7 7 THR C C 13 173.201 0.02 . 1 . . . . . 23 THR C . 28139 1 11 . 1 . 1 7 7 THR CA C 13 59.681 0.04 . 1 . . . . . 23 THR CA . 28139 1 12 . 1 . 1 7 7 THR CB C 13 70.734 0.02 . 1 . . . . . 23 THR CB . 28139 1 13 . 1 . 1 7 7 THR N N 15 112.778 0.00 . 1 . . . . . 23 THR N . 28139 1 14 . 1 . 1 8 8 ILE H H 1 8.517 0.00 . 1 . . . . . 24 ILE HN . 28139 1 15 . 1 . 1 8 8 ILE C C 13 175.821 0.01 . 1 . . . . . 24 ILE C . 28139 1 16 . 1 . 1 8 8 ILE CA C 13 59.330 0.04 . 1 . . . . . 24 ILE CA . 28139 1 17 . 1 . 1 8 8 ILE CB C 13 37.269 0.11 . 1 . . . . . 24 ILE CB . 28139 1 18 . 1 . 1 8 8 ILE N N 15 122.454 0.00 . 1 . . . . . 24 ILE N . 28139 1 19 . 1 . 1 9 9 GLU H H 1 9.300 0.00 . 1 . . . . . 25 GLU HN . 28139 1 20 . 1 . 1 9 9 GLU C C 13 174.966 0.00 . 1 . . . . . 25 GLU C . 28139 1 21 . 1 . 1 9 9 GLU CA C 13 53.401 0.02 . 1 . . . . . 25 GLU CA . 28139 1 22 . 1 . 1 9 9 GLU CB C 13 34.290 0.01 . 1 . . . . . 25 GLU CB . 28139 1 23 . 1 . 1 9 9 GLU N N 15 126.634 0.00 . 1 . . . . . 25 GLU N . 28139 1 24 . 1 . 1 10 10 LEU H H 1 8.666 0.00 . 1 . . . . . 26 LEU HN . 28139 1 25 . 1 . 1 10 10 LEU C C 13 177.668 0.00 . 1 . . . . . 26 LEU C . 28139 1 26 . 1 . 1 10 10 LEU CA C 13 55.244 0.03 . 1 . . . . . 26 LEU CA . 28139 1 27 . 1 . 1 10 10 LEU CB C 13 42.682 0.03 . 1 . . . . . 26 LEU CB . 28139 1 28 . 1 . 1 10 10 LEU N N 15 124.035 0.00 . 1 . . . . . 26 LEU N . 28139 1 29 . 1 . 1 11 11 ILE H H 1 8.482 0.00 . 1 . . . . . 27 ILE HN . 28139 1 30 . 1 . 1 11 11 ILE C C 13 175.421 0.00 . 1 . . . . . 27 ILE C . 28139 1 31 . 1 . 1 11 11 ILE CA C 13 62.688 0.01 . 1 . . . . . 27 ILE CA . 28139 1 32 . 1 . 1 11 11 ILE CB C 13 36.500 0.04 . 1 . . . . . 27 ILE CB . 28139 1 33 . 1 . 1 11 11 ILE N N 15 126.209 0.00 . 1 . . . . . 27 ILE N . 28139 1 34 . 1 . 1 12 12 GLN H H 1 8.881 0.00 . 1 . . . . . 28 GLN HN . 28139 1 35 . 1 . 1 12 12 GLN CA C 13 52.855 0.00 . 1 . . . . . 28 GLN CA . 28139 1 36 . 1 . 1 12 12 GLN CB C 13 27.986 0.00 . 1 . . . . . 28 GLN CB . 28139 1 37 . 1 . 1 12 12 GLN N N 15 129.929 0.01 . 1 . . . . . 28 GLN N . 28139 1 38 . 1 . 1 13 13 PRO C C 13 179.411 0.00 . 1 . . . . . 29 PRO C . 28139 1 39 . 1 . 1 13 13 PRO CA C 13 65.898 0.01 . 1 . . . . . 29 PRO CA . 28139 1 40 . 1 . 1 13 13 PRO CB C 13 30.581 0.00 . 1 . . . . . 29 PRO CB . 28139 1 41 . 1 . 1 14 14 GLU H H 1 9.263 0.00 . 1 . . . . . 30 GLU HN . 28139 1 42 . 1 . 1 14 14 GLU C C 13 177.297 0.02 . 1 . . . . . 30 GLU C . 28139 1 43 . 1 . 1 14 14 GLU CA C 13 58.093 0.07 . 1 . . . . . 30 GLU CA . 28139 1 44 . 1 . 1 14 14 GLU CB C 13 27.343 0.01 . 1 . . . . . 30 GLU CB . 28139 1 45 . 1 . 1 14 14 GLU N N 15 115.744 0.00 . 1 . . . . . 30 GLU N . 28139 1 46 . 1 . 1 15 15 ASP H H 1 8.194 0.00 . 1 . . . . . 31 ASP HN . 28139 1 47 . 1 . 1 15 15 ASP C C 13 176.494 0.01 . 1 . . . . . 31 ASP C . 28139 1 48 . 1 . 1 15 15 ASP CA C 13 54.836 0.06 . 1 . . . . . 31 ASP CA . 28139 1 49 . 1 . 1 15 15 ASP CB C 13 41.229 0.03 . 1 . . . . . 31 ASP CB . 28139 1 50 . 1 . 1 15 15 ASP N N 15 120.126 0.00 . 1 . . . . . 31 ASP N . 28139 1 51 . 1 . 1 16 16 GLY H H 1 7.759 0.00 . 1 . . . . . 32 GLY HN . 28139 1 52 . 1 . 1 16 16 GLY C C 13 174.511 0.01 . 1 . . . . . 32 GLY C . 28139 1 53 . 1 . 1 16 16 GLY CA C 13 48.600 0.04 . 1 . . . . . 32 GLY CA . 28139 1 54 . 1 . 1 16 16 GLY N N 15 107.111 0.00 . 1 . . . . . 32 GLY N . 28139 1 55 . 1 . 1 17 17 GLU H H 1 8.363 0.00 . 1 . . . . . 33 GLU HN . 28139 1 56 . 1 . 1 17 17 GLU C C 13 179.183 0.01 . 1 . . . . . 33 GLU C . 28139 1 57 . 1 . 1 17 17 GLU CA C 13 59.753 0.05 . 1 . . . . . 33 GLU CA . 28139 1 58 . 1 . 1 17 17 GLU CB C 13 28.036 0.03 . 1 . . . . . 33 GLU CB . 28139 1 59 . 1 . 1 17 17 GLU N N 15 119.639 0.00 . 1 . . . . . 33 GLU N . 28139 1 60 . 1 . 1 18 18 ALA H H 1 8.161 0.00 . 1 . . . . . 34 ALA HN . 28139 1 61 . 1 . 1 18 18 ALA C C 13 181.404 0.01 . 1 . . . . . 34 ALA C . 28139 1 62 . 1 . 1 18 18 ALA CA C 13 54.348 0.03 . 1 . . . . . 34 ALA CA . 28139 1 63 . 1 . 1 18 18 ALA CB C 13 17.616 0.01 . 1 . . . . . 34 ALA CB . 28139 1 64 . 1 . 1 18 18 ALA N N 15 124.407 0.00 . 1 . . . . . 34 ALA N . 28139 1 65 . 1 . 1 19 19 VAL H H 1 8.571 0.00 . 1 . . . . . 35 VAL HN . 28139 1 66 . 1 . 1 19 19 VAL C C 13 177.343 0.02 . 1 . . . . . 35 VAL C . 28139 1 67 . 1 . 1 19 19 VAL CA C 13 66.652 0.01 . 1 . . . . . 35 VAL CA . 28139 1 68 . 1 . 1 19 19 VAL CB C 13 30.651 0.07 . 1 . . . . . 35 VAL CB . 28139 1 69 . 1 . 1 19 19 VAL N N 15 121.253 0.00 . 1 . . . . . 35 VAL N . 28139 1 70 . 1 . 1 20 20 ILE H H 1 8.392 0.00 . 1 . . . . . 36 ILE HN . 28139 1 71 . 1 . 1 20 20 ILE C C 13 177.315 0.01 . 1 . . . . . 36 ILE C . 28139 1 72 . 1 . 1 20 20 ILE CA C 13 62.178 0.06 . 1 . . . . . 36 ILE CA . 28139 1 73 . 1 . 1 20 20 ILE CB C 13 34.660 0.06 . 1 . . . . . 36 ILE CB . 28139 1 74 . 1 . 1 20 20 ILE N N 15 119.731 0.00 . 1 . . . . . 36 ILE N . 28139 1 75 . 1 . 1 21 21 ALA H H 1 7.997 0.00 . 1 . . . . . 37 ALA HN . 28139 1 76 . 1 . 1 21 21 ALA C C 13 180.184 0.01 . 1 . . . . . 37 ALA C . 28139 1 77 . 1 . 1 21 21 ALA CA C 13 55.035 0.03 . 1 . . . . . 37 ALA CA . 28139 1 78 . 1 . 1 21 21 ALA CB C 13 17.079 0.04 . 1 . . . . . 37 ALA CB . 28139 1 79 . 1 . 1 21 21 ALA N N 15 121.546 0.00 . 1 . . . . . 37 ALA N . 28139 1 80 . 1 . 1 22 22 MET H H 1 7.408 0.00 . 1 . . . . . 38 MET HN . 28139 1 81 . 1 . 1 22 22 MET C C 13 178.840 0.00 . 1 . . . . . 38 MET C . 28139 1 82 . 1 . 1 22 22 MET CA C 13 59.691 0.03 . 1 . . . . . 38 MET CA . 28139 1 83 . 1 . 1 22 22 MET CB C 13 31.189 0.04 . 1 . . . . . 38 MET CB . 28139 1 84 . 1 . 1 22 22 MET N N 15 119.803 0.00 . 1 . . . . . 38 MET N . 28139 1 85 . 1 . 1 23 23 LEU H H 1 8.663 0.00 . 1 . . . . . 39 LEU HN . 28139 1 86 . 1 . 1 23 23 LEU C C 13 179.570 0.02 . 1 . . . . . 39 LEU C . 28139 1 87 . 1 . 1 23 23 LEU CA C 13 57.668 0.05 . 1 . . . . . 39 LEU CA . 28139 1 88 . 1 . 1 23 23 LEU CB C 13 41.032 0.00 . 1 . . . . . 39 LEU CB . 28139 1 89 . 1 . 1 23 23 LEU N N 15 120.733 0.00 . 1 . . . . . 39 LEU N . 28139 1 90 . 1 . 1 24 24 LYS H H 1 8.595 0.00 . 1 . . . . . 40 LYS HN . 28139 1 91 . 1 . 1 24 24 LYS C C 13 178.010 0.00 . 1 . . . . . 40 LYS C . 28139 1 92 . 1 . 1 24 24 LYS CA C 13 59.369 0.03 . 1 . . . . . 40 LYS CA . 28139 1 93 . 1 . 1 24 24 LYS CB C 13 31.319 0.04 . 1 . . . . . 40 LYS CB . 28139 1 94 . 1 . 1 24 24 LYS N N 15 118.347 0.00 . 1 . . . . . 40 LYS N . 28139 1 95 . 1 . 1 25 25 THR H H 1 7.109 0.00 . 1 . . . . . 41 THR HN . 28139 1 96 . 1 . 1 25 25 THR C C 13 173.912 0.01 . 1 . . . . . 41 THR C . 28139 1 97 . 1 . 1 25 25 THR CA C 13 64.901 0.03 . 1 . . . . . 41 THR CA . 28139 1 98 . 1 . 1 25 25 THR CB C 13 68.861 0.00 . 1 . . . . . 41 THR CB . 28139 1 99 . 1 . 1 25 25 THR N N 15 114.319 0.00 . 1 . . . . . 41 THR N . 28139 1 100 . 1 . 1 26 26 PHE H H 1 7.478 0.00 . 1 . . . . . 42 PHE HN . 28139 1 101 . 1 . 1 26 26 PHE C C 13 174.379 0.00 . 1 . . . . . 42 PHE C . 28139 1 102 . 1 . 1 26 26 PHE CA C 13 58.642 0.01 . 1 . . . . . 42 PHE CA . 28139 1 103 . 1 . 1 26 26 PHE CB C 13 37.192 0.00 . 1 . . . . . 42 PHE CB . 28139 1 104 . 1 . 1 26 26 PHE N N 15 119.421 0.00 . 1 . . . . . 42 PHE N . 28139 1 105 . 1 . 1 27 27 PHE H H 1 6.902 0.00 . 1 . . . . . 43 PHE HN . 28139 1 106 . 1 . 1 27 27 PHE C C 13 175.868 0.00 . 1 . . . . . 43 PHE C . 28139 1 107 . 1 . 1 27 27 PHE CA C 13 63.101 0.01 . 1 . . . . . 43 PHE CA . 28139 1 108 . 1 . 1 27 27 PHE N N 15 124.371 0.00 . 1 . . . . . 43 PHE N . 28139 1 109 . 1 . 1 28 28 PHE H H 1 9.545 0.00 . 1 . . . . . 44 PHE HN . 28139 1 110 . 1 . 1 28 28 PHE C C 13 175.937 0.00 . 1 . . . . . 44 PHE C . 28139 1 111 . 1 . 1 28 28 PHE CA C 13 60.064 0.01 . 1 . . . . . 44 PHE CA . 28139 1 112 . 1 . 1 28 28 PHE CB C 13 37.872 0.00 . 1 . . . . . 44 PHE CB . 28139 1 113 . 1 . 1 28 28 PHE N N 15 118.298 0.00 . 1 . . . . . 44 PHE N . 28139 1 114 . 1 . 1 29 29 LYS H H 1 8.266 0.00 . 1 . . . . . 45 LYS HN . 28139 1 115 . 1 . 1 29 29 LYS CA C 13 56.130 0.04 . 1 . . . . . 45 LYS CA . 28139 1 116 . 1 . 1 29 29 LYS N N 15 112.675 0.00 . 1 . . . . . 45 LYS N . 28139 1 117 . 1 . 1 30 30 ASP H H 1 8.021 0.00 . 1 . . . . . 46 ASP HN . 28139 1 118 . 1 . 1 30 30 ASP C C 13 177.086 0.00 . 1 . . . . . 46 ASP C . 28139 1 119 . 1 . 1 30 30 ASP CA C 13 54.032 0.01 . 1 . . . . . 46 ASP CA . 28139 1 120 . 1 . 1 30 30 ASP CB C 13 41.712 0.00 . 1 . . . . . 46 ASP CB . 28139 1 121 . 1 . 1 30 30 ASP N N 15 117.801 0.00 . 1 . . . . . 46 ASP N . 28139 1 122 . 1 . 1 31 31 GLU H H 1 7.567 0.00 . 1 . . . . . 47 GLU HN . 28139 1 123 . 1 . 1 31 31 GLU CA C 13 55.298 0.00 . 1 . . . . . 47 GLU CA . 28139 1 124 . 1 . 1 31 31 GLU CB C 13 28.622 0.00 . 1 . . . . . 47 GLU CB . 28139 1 125 . 1 . 1 31 31 GLU N N 15 127.160 0.01 . 1 . . . . . 47 GLU N . 28139 1 126 . 1 . 1 32 32 PRO C C 13 179.232 0.00 . 1 . . . . . 48 PRO C . 28139 1 127 . 1 . 1 32 32 PRO CA C 13 66.618 0.00 . 1 . . . . . 48 PRO CA . 28139 1 128 . 1 . 1 33 33 LEU H H 1 8.965 0.00 . 1 . . . . . 49 LEU HN . 28139 1 129 . 1 . 1 33 33 LEU CA C 13 58.067 0.07 . 1 . . . . . 49 LEU CA . 28139 1 130 . 1 . 1 33 33 LEU CB C 13 37.917 0.00 . 1 . . . . . 49 LEU CB . 28139 1 131 . 1 . 1 33 33 LEU N N 15 121.246 0.00 . 1 . . . . . 49 LEU N . 28139 1 132 . 1 . 1 34 34 ASN H H 1 8.916 0.00 . 1 . . . . . 50 ASN HN . 28139 1 133 . 1 . 1 34 34 ASN C C 13 180.033 0.00 . 1 . . . . . 50 ASN C . 28139 1 134 . 1 . 1 34 34 ASN CA C 13 55.845 0.00 . 1 . . . . . 50 ASN CA . 28139 1 135 . 1 . 1 34 34 ASN N N 15 123.540 0.00 . 1 . . . . . 50 ASN N . 28139 1 136 . 1 . 1 35 35 THR H H 1 8.821 0.00 . 1 . . . . . 51 THR HN . 28139 1 137 . 1 . 1 35 35 THR C C 13 176.858 0.02 . 1 . . . . . 51 THR C . 28139 1 138 . 1 . 1 35 35 THR CA C 13 65.651 0.02 . 1 . . . . . 51 THR CA . 28139 1 139 . 1 . 1 35 35 THR CB C 13 68.408 0.03 . 1 . . . . . 51 THR CB . 28139 1 140 . 1 . 1 35 35 THR N N 15 116.840 0.01 . 1 . . . . . 51 THR N . 28139 1 141 . 1 . 1 36 36 PHE H H 1 7.885 0.00 . 1 . . . . . 52 PHE HN . 28139 1 142 . 1 . 1 36 36 PHE C C 13 176.901 0.02 . 1 . . . . . 52 PHE C . 28139 1 143 . 1 . 1 36 36 PHE CA C 13 60.698 0.03 . 1 . . . . . 52 PHE CA . 28139 1 144 . 1 . 1 36 36 PHE CB C 13 38.507 0.12 . 1 . . . . . 52 PHE CB . 28139 1 145 . 1 . 1 36 36 PHE N N 15 122.559 0.00 . 1 . . . . . 52 PHE N . 28139 1 146 . 1 . 1 37 37 LEU H H 1 8.204 0.00 . 1 . . . . . 53 LEU HN . 28139 1 147 . 1 . 1 37 37 LEU C C 13 177.439 0.00 . 1 . . . . . 53 LEU C . 28139 1 148 . 1 . 1 37 37 LEU CA C 13 55.421 0.04 . 1 . . . . . 53 LEU CA . 28139 1 149 . 1 . 1 37 37 LEU CB C 13 42.480 0.07 . 1 . . . . . 53 LEU CB . 28139 1 150 . 1 . 1 37 37 LEU N N 15 116.308 0.00 . 1 . . . . . 53 LEU N . 28139 1 151 . 1 . 1 38 38 ASP H H 1 8.039 0.00 . 1 . . . . . 54 ASP HN . 28139 1 152 . 1 . 1 38 38 ASP C C 13 175.162 0.00 . 1 . . . . . 54 ASP C . 28139 1 153 . 1 . 1 38 38 ASP CA C 13 54.529 0.01 . 1 . . . . . 54 ASP CA . 28139 1 154 . 1 . 1 38 38 ASP CB C 13 37.619 0.02 . 1 . . . . . 54 ASP CB . 28139 1 155 . 1 . 1 38 38 ASP N N 15 118.688 0.01 . 1 . . . . . 54 ASP N . 28139 1 156 . 1 . 1 39 39 LEU H H 1 7.798 0.00 . 1 . . . . . 55 LEU HN . 28139 1 157 . 1 . 1 39 39 LEU C C 13 177.902 0.02 . 1 . . . . . 55 LEU C . 28139 1 158 . 1 . 1 39 39 LEU CA C 13 58.418 0.05 . 1 . . . . . 55 LEU CA . 28139 1 159 . 1 . 1 39 39 LEU CB C 13 42.508 0.00 . 1 . . . . . 55 LEU CB . 28139 1 160 . 1 . 1 39 39 LEU N N 15 120.875 0.00 . 1 . . . . . 55 LEU N . 28139 1 161 . 1 . 1 40 40 GLY H H 1 8.266 0.00 . 1 . . . . . 56 GLY HN . 28139 1 162 . 1 . 1 40 40 GLY C C 13 174.496 0.00 . 1 . . . . . 56 GLY C . 28139 1 163 . 1 . 1 40 40 GLY CA C 13 44.835 0.06 . 1 . . . . . 56 GLY CA . 28139 1 164 . 1 . 1 40 40 GLY N N 15 104.982 0.00 . 1 . . . . . 56 GLY N . 28139 1 165 . 1 . 1 41 41 GLU H H 1 8.332 0.00 . 1 . . . . . 57 GLU HN . 28139 1 166 . 1 . 1 41 41 GLU C C 13 177.135 0.03 . 1 . . . . . 57 GLU C . 28139 1 167 . 1 . 1 41 41 GLU CA C 13 56.548 0.02 . 1 . . . . . 57 GLU CA . 28139 1 168 . 1 . 1 41 41 GLU CB C 13 28.774 0.00 . 1 . . . . . 57 GLU CB . 28139 1 169 . 1 . 1 41 41 GLU N N 15 123.562 0.00 . 1 . . . . . 57 GLU N . 28139 1 170 . 1 . 1 42 42 CYS H H 1 9.551 0.00 . 1 . . . . . 58 CYS HN . 28139 1 171 . 1 . 1 42 42 CYS C C 13 173.977 0.00 . 1 . . . . . 58 CYS C . 28139 1 172 . 1 . 1 42 42 CYS CA C 13 57.791 0.02 . 1 . . . . . 58 CYS CA . 28139 1 173 . 1 . 1 42 42 CYS CB C 13 26.070 0.00 . 1 . . . . . 58 CYS CB . 28139 1 174 . 1 . 1 42 42 CYS N N 15 128.674 0.00 . 1 . . . . . 58 CYS N . 28139 1 175 . 1 . 1 43 43 LYS H H 1 9.499 0.00 . 1 . . . . . 59 LYS HN . 28139 1 176 . 1 . 1 43 43 LYS C C 13 179.440 0.00 . 1 . . . . . 59 LYS C . 28139 1 177 . 1 . 1 43 43 LYS CA C 13 58.481 0.01 . 1 . . . . . 59 LYS CA . 28139 1 178 . 1 . 1 43 43 LYS CB C 13 30.240 0.02 . 1 . . . . . 59 LYS CB . 28139 1 179 . 1 . 1 43 43 LYS N N 15 131.274 0.00 . 1 . . . . . 59 LYS N . 28139 1 180 . 1 . 1 44 44 GLU H H 1 10.253 0.00 . 1 . . . . . 60 GLU HN . 28139 1 181 . 1 . 1 44 44 GLU C C 13 179.180 0.00 . 1 . . . . . 60 GLU C . 28139 1 182 . 1 . 1 44 44 GLU CA C 13 60.877 0.07 . 1 . . . . . 60 GLU CA . 28139 1 183 . 1 . 1 44 44 GLU CB C 13 28.118 0.07 . 1 . . . . . 60 GLU CB . 28139 1 184 . 1 . 1 44 44 GLU N N 15 121.216 0.00 . 1 . . . . . 60 GLU N . 28139 1 185 . 1 . 1 45 45 LEU H H 1 7.143 0.00 . 1 . . . . . 61 LEU HN . 28139 1 186 . 1 . 1 45 45 LEU C C 13 179.219 0.00 . 1 . . . . . 61 LEU C . 28139 1 187 . 1 . 1 45 45 LEU CA C 13 56.272 0.02 . 1 . . . . . 61 LEU CA . 28139 1 188 . 1 . 1 45 45 LEU CB C 13 37.935 0.02 . 1 . . . . . 61 LEU CB . 28139 1 189 . 1 . 1 45 45 LEU N N 15 122.871 0.03 . 1 . . . . . 61 LEU N . 28139 1 190 . 1 . 1 46 46 GLU H H 1 7.522 0.00 . 1 . . . . . 62 GLU HN . 28139 1 191 . 1 . 1 46 46 GLU C C 13 178.042 0.02 . 1 . . . . . 62 GLU C . 28139 1 192 . 1 . 1 46 46 GLU CA C 13 60.403 0.04 . 1 . . . . . 62 GLU CA . 28139 1 193 . 1 . 1 46 46 GLU CB C 13 27.577 0.03 . 1 . . . . . 62 GLU CB . 28139 1 194 . 1 . 1 46 46 GLU N N 15 123.085 0.00 . 1 . . . . . 62 GLU N . 28139 1 195 . 1 . 1 47 47 LYS H H 1 7.982 0.00 . 1 . . . . . 63 LYS HN . 28139 1 196 . 1 . 1 47 47 LYS C C 13 179.513 0.00 . 1 . . . . . 63 LYS C . 28139 1 197 . 1 . 1 47 47 LYS CA C 13 59.125 0.05 . 1 . . . . . 63 LYS CA . 28139 1 198 . 1 . 1 47 47 LYS CB C 13 31.258 0.02 . 1 . . . . . 63 LYS CB . 28139 1 199 . 1 . 1 47 47 LYS N N 15 117.620 0.01 . 1 . . . . . 63 LYS N . 28139 1 200 . 1 . 1 48 48 TYR H H 1 8.117 0.00 . 1 . . . . . 64 TYR HN . 28139 1 201 . 1 . 1 48 48 TYR C C 13 177.673 0.00 . 1 . . . . . 64 TYR C . 28139 1 202 . 1 . 1 48 48 TYR CA C 13 60.995 0.04 . 1 . . . . . 64 TYR CA . 28139 1 203 . 1 . 1 48 48 TYR CB C 13 38.925 0.03 . 1 . . . . . 64 TYR CB . 28139 1 204 . 1 . 1 48 48 TYR N N 15 120.979 0.00 . 1 . . . . . 64 TYR N . 28139 1 205 . 1 . 1 49 49 SER H H 1 8.074 0.00 . 1 . . . . . 65 SER HN . 28139 1 206 . 1 . 1 49 49 SER C C 13 172.915 0.00 . 1 . . . . . 65 SER C . 28139 1 207 . 1 . 1 49 49 SER CA C 13 62.152 0.02 . 1 . . . . . 65 SER CA . 28139 1 208 . 1 . 1 49 49 SER CB C 13 63.201 0.01 . 1 . . . . . 65 SER CB . 28139 1 209 . 1 . 1 49 49 SER N N 15 114.803 0.00 . 1 . . . . . 65 SER N . 28139 1 210 . 1 . 1 50 50 LEU H H 1 7.044 0.00 . 1 . . . . . 66 LEU HN . 28139 1 211 . 1 . 1 50 50 LEU C C 13 179.868 0.03 . 1 . . . . . 66 LEU C . 28139 1 212 . 1 . 1 50 50 LEU CA C 13 54.519 0.04 . 1 . . . . . 66 LEU CA . 28139 1 213 . 1 . 1 50 50 LEU CB C 13 41.069 0.02 . 1 . . . . . 66 LEU CB . 28139 1 214 . 1 . 1 50 50 LEU N N 15 113.642 0.00 . 1 . . . . . 66 LEU N . 28139 1 215 . 1 . 1 51 51 LYS H H 1 7.450 0.00 . 1 . . . . . 67 LYS HN . 28139 1 216 . 1 . 1 51 51 LYS C C 13 175.200 0.00 . 1 . . . . . 67 LYS C . 28139 1 217 . 1 . 1 51 51 LYS CA C 13 60.253 0.00 . 1 . . . . . 67 LYS CA . 28139 1 218 . 1 . 1 51 51 LYS CB C 13 29.106 0.00 . 1 . . . . . 67 LYS CB . 28139 1 219 . 1 . 1 51 51 LYS N N 15 123.914 0.00 . 1 . . . . . 67 LYS N . 28139 1 220 . 1 . 1 52 52 PRO C C 13 178.826 0.00 . 1 . . . . . 68 PRO C . 28139 1 221 . 1 . 1 52 52 PRO CA C 13 64.177 0.01 . 1 . . . . . 68 PRO CA . 28139 1 222 . 1 . 1 52 52 PRO CB C 13 30.739 0.01 . 1 . . . . . 68 PRO CB . 28139 1 223 . 1 . 1 53 53 LEU H H 1 7.454 0.00 . 1 . . . . . 69 LEU HN . 28139 1 224 . 1 . 1 53 53 LEU C C 13 176.495 0.00 . 1 . . . . . 69 LEU C . 28139 1 225 . 1 . 1 53 53 LEU CA C 13 60.632 0.00 . 1 . . . . . 69 LEU CA . 28139 1 226 . 1 . 1 53 53 LEU CB C 13 37.628 0.00 . 1 . . . . . 69 LEU CB . 28139 1 227 . 1 . 1 53 53 LEU N N 15 121.307 0.00 . 1 . . . . . 69 LEU N . 28139 1 228 . 1 . 1 54 54 PRO C C 13 176.097 0.00 . 1 . . . . . 70 PRO C . 28139 1 229 . 1 . 1 54 54 PRO CA C 13 64.614 0.01 . 1 . . . . . 70 PRO CA . 28139 1 230 . 1 . 1 54 54 PRO CB C 13 30.116 0.01 . 1 . . . . . 70 PRO CB . 28139 1 231 . 1 . 1 55 55 ASP H H 1 7.732 0.00 . 1 . . . . . 71 ASP HN . 28139 1 232 . 1 . 1 55 55 ASP C C 13 176.389 0.01 . 1 . . . . . 71 ASP C . 28139 1 233 . 1 . 1 55 55 ASP CA C 13 55.853 0.04 . 1 . . . . . 71 ASP CA . 28139 1 234 . 1 . 1 55 55 ASP CB C 13 39.669 0.00 . 1 . . . . . 71 ASP CB . 28139 1 235 . 1 . 1 55 55 ASP N N 15 117.293 0.00 . 1 . . . . . 71 ASP N . 28139 1 236 . 1 . 1 56 56 ASN H H 1 8.419 0.00 . 1 . . . . . 72 ASN HN . 28139 1 237 . 1 . 1 56 56 ASN C C 13 173.168 0.01 . 1 . . . . . 72 ASN C . 28139 1 238 . 1 . 1 56 56 ASN CA C 13 54.008 0.03 . 1 . . . . . 72 ASN CA . 28139 1 239 . 1 . 1 56 56 ASN CB C 13 36.071 0.02 . 1 . . . . . 72 ASN CB . 28139 1 240 . 1 . 1 56 56 ASN N N 15 115.048 0.00 . 1 . . . . . 72 ASN N . 28139 1 241 . 1 . 1 57 57 CYS H H 1 8.314 0.00 . 1 . . . . . 73 CYS HN . 28139 1 242 . 1 . 1 57 57 CYS C C 13 171.339 0.01 . 1 . . . . . 73 CYS C . 28139 1 243 . 1 . 1 57 57 CYS CA C 13 54.792 0.02 . 1 . . . . . 73 CYS CA . 28139 1 244 . 1 . 1 57 57 CYS CB C 13 24.246 0.04 . 1 . . . . . 73 CYS CB . 28139 1 245 . 1 . 1 57 57 CYS N N 15 110.866 0.00 . 1 . . . . . 73 CYS N . 28139 1 246 . 1 . 1 58 58 SER H H 1 7.215 0.00 . 1 . . . . . 74 SER HN . 28139 1 247 . 1 . 1 58 58 SER C C 13 171.910 0.02 . 1 . . . . . 74 SER C . 28139 1 248 . 1 . 1 58 58 SER CA C 13 58.627 0.03 . 1 . . . . . 74 SER CA . 28139 1 249 . 1 . 1 58 58 SER CB C 13 64.392 0.05 . 1 . . . . . 74 SER CB . 28139 1 250 . 1 . 1 58 58 SER N N 15 115.799 0.00 . 1 . . . . . 74 SER N . 28139 1 251 . 1 . 1 59 59 TYR H H 1 8.260 0.00 . 1 . . . . . 75 TYR HN . 28139 1 252 . 1 . 1 59 59 TYR C C 13 173.180 0.02 . 1 . . . . . 75 TYR C . 28139 1 253 . 1 . 1 59 59 TYR CA C 13 57.831 0.03 . 1 . . . . . 75 TYR CA . 28139 1 254 . 1 . 1 59 59 TYR CB C 13 42.306 0.01 . 1 . . . . . 75 TYR CB . 28139 1 255 . 1 . 1 59 59 TYR N N 15 119.868 0.00 . 1 . . . . . 75 TYR N . 28139 1 256 . 1 . 1 60 60 LYS H H 1 9.483 0.00 . 1 . . . . . 76 LYS HN . 28139 1 257 . 1 . 1 60 60 LYS C C 13 173.093 0.01 . 1 . . . . . 76 LYS C . 28139 1 258 . 1 . 1 60 60 LYS CA C 13 51.724 0.03 . 1 . . . . . 76 LYS CA . 28139 1 259 . 1 . 1 60 60 LYS CB C 13 34.105 0.03 . 1 . . . . . 76 LYS CB . 28139 1 260 . 1 . 1 60 60 LYS N N 15 116.455 0.00 . 1 . . . . . 76 LYS N . 28139 1 261 . 1 . 1 61 61 ALA H H 1 9.053 0.00 . 1 . . . . . 77 ALA HN . 28139 1 262 . 1 . 1 61 61 ALA C C 13 176.485 0.00 . 1 . . . . . 77 ALA C . 28139 1 263 . 1 . 1 61 61 ALA CA C 13 49.008 0.07 . 1 . . . . . 77 ALA CA . 28139 1 264 . 1 . 1 61 61 ALA CB C 13 19.090 0.01 . 1 . . . . . 77 ALA CB . 28139 1 265 . 1 . 1 61 61 ALA N N 15 125.722 0.00 . 1 . . . . . 77 ALA N . 28139 1 266 . 1 . 1 62 62 VAL H H 1 9.191 0.00 . 1 . . . . . 78 VAL HN . 28139 1 267 . 1 . 1 62 62 VAL C C 13 176.714 0.05 . 1 . . . . . 78 VAL C . 28139 1 268 . 1 . 1 62 62 VAL CA C 13 59.053 0.03 . 1 . . . . . 78 VAL CA . 28139 1 269 . 1 . 1 62 62 VAL CB C 13 33.875 0.02 . 1 . . . . . 78 VAL CB . 28139 1 270 . 1 . 1 62 62 VAL N N 15 122.175 0.00 . 1 . . . . . 78 VAL N . 28139 1 271 . 1 . 1 63 63 ASN H H 1 8.464 0.01 . 1 . . . . . 79 ASN HN . 28139 1 272 . 1 . 1 63 63 ASN C C 13 177.447 0.03 . 1 . . . . . 79 ASN C . 28139 1 273 . 1 . 1 63 63 ASN CA C 13 51.171 0.00 . 1 . . . . . 79 ASN CA . 28139 1 274 . 1 . 1 63 63 ASN CB C 13 38.111 0.07 . 1 . . . . . 79 ASN CB . 28139 1 275 . 1 . 1 63 63 ASN N N 15 122.956 0.05 . 1 . . . . . 79 ASN N . 28139 1 276 . 1 . 1 64 64 LYS H H 1 8.382 0.00 . 1 . . . . . 80 LYS HN . 28139 1 277 . 1 . 1 64 64 LYS C C 13 177.542 0.00 . 1 . . . . . 80 LYS C . 28139 1 278 . 1 . 1 64 64 LYS CA C 13 58.293 0.09 . 1 . . . . . 80 LYS CA . 28139 1 279 . 1 . 1 64 64 LYS CB C 13 30.958 0.02 . 1 . . . . . 80 LYS CB . 28139 1 280 . 1 . 1 64 64 LYS N N 15 118.490 0.00 . 1 . . . . . 80 LYS N . 28139 1 281 . 1 . 1 65 65 LYS H H 1 7.317 0.00 . 1 . . . . . 81 LYS HN . 28139 1 282 . 1 . 1 65 65 LYS C C 13 176.648 0.00 . 1 . . . . . 81 LYS C . 28139 1 283 . 1 . 1 65 65 LYS CA C 13 55.677 0.03 . 1 . . . . . 81 LYS CA . 28139 1 284 . 1 . 1 65 65 LYS CB C 13 31.671 0.06 . 1 . . . . . 81 LYS CB . 28139 1 285 . 1 . 1 65 65 LYS N N 15 117.315 0.02 . 1 . . . . . 81 LYS N . 28139 1 286 . 1 . 1 66 66 GLY H H 1 8.054 0.00 . 1 . . . . . 82 GLY HN . 28139 1 287 . 1 . 1 66 66 GLY C C 13 174.259 0.01 . 1 . . . . . 82 GLY C . 28139 1 288 . 1 . 1 66 66 GLY CA C 13 44.961 0.04 . 1 . . . . . 82 GLY CA . 28139 1 289 . 1 . 1 66 66 GLY N N 15 108.075 0.00 . 1 . . . . . 82 GLY N . 28139 1 290 . 1 . 1 67 67 GLU H H 1 7.701 0.10 . 1 . . . . . 83 GLU HN . 28139 1 291 . 1 . 1 67 67 GLU C C 13 176.029 0.02 . 1 . . . . . 83 GLU C . 28139 1 292 . 1 . 1 67 67 GLU CA C 13 54.386 0.04 . 1 . . . . . 83 GLU CA . 28139 1 293 . 1 . 1 67 67 GLU CB C 13 28.894 0.09 . 1 . . . . . 83 GLU CB . 28139 1 294 . 1 . 1 67 67 GLU N N 15 120.539 0.32 . 1 . . . . . 83 GLU N . 28139 1 295 . 1 . 1 68 68 ILE H H 1 8.710 0.02 . 1 . . . . . 84 ILE HN . 28139 1 296 . 1 . 1 68 68 ILE C C 13 176.255 0.02 . 1 . . . . . 84 ILE C . 28139 1 297 . 1 . 1 68 68 ILE CA C 13 62.537 0.01 . 1 . . . . . 84 ILE CA . 28139 1 298 . 1 . 1 68 68 ILE CB C 13 37.328 0.13 . 1 . . . . . 84 ILE CB . 28139 1 299 . 1 . 1 68 68 ILE N N 15 122.924 0.16 . 1 . . . . . 84 ILE N . 28139 1 300 . 1 . 1 69 69 ILE H H 1 8.758 0.00 . 1 . . . . . 85 ILE HN . 28139 1 301 . 1 . 1 69 69 ILE C C 13 175.142 0.00 . 1 . . . . . 85 ILE C . 28139 1 302 . 1 . 1 69 69 ILE CA C 13 60.112 0.02 . 1 . . . . . 85 ILE CA . 28139 1 303 . 1 . 1 69 69 ILE CB C 13 38.096 0.02 . 1 . . . . . 85 ILE CB . 28139 1 304 . 1 . 1 69 69 ILE N N 15 120.621 0.03 . 1 . . . . . 85 ILE N . 28139 1 305 . 1 . 1 70 70 GLY H H 1 7.540 0.00 . 1 . . . . . 86 GLY HN . 28139 1 306 . 1 . 1 70 70 GLY C C 13 171.091 0.00 . 1 . . . . . 86 GLY C . 28139 1 307 . 1 . 1 70 70 GLY CA C 13 46.101 0.06 . 1 . . . . . 86 GLY CA . 28139 1 308 . 1 . 1 70 70 GLY N N 15 109.342 0.00 . 1 . . . . . 86 GLY N . 28139 1 309 . 1 . 1 71 71 VAL H H 1 9.181 0.00 . 1 . . . . . 87 VAL HN . 28139 1 310 . 1 . 1 71 71 VAL C C 13 173.732 0.01 . 1 . . . . . 87 VAL C . 28139 1 311 . 1 . 1 71 71 VAL CA C 13 59.552 0.06 . 1 . . . . . 87 VAL CA . 28139 1 312 . 1 . 1 71 71 VAL CB C 13 36.537 0.02 . 1 . . . . . 87 VAL CB . 28139 1 313 . 1 . 1 71 71 VAL N N 15 116.644 0.00 . 1 . . . . . 87 VAL N . 28139 1 314 . 1 . 1 72 72 PHE H H 1 8.963 0.00 . 1 . . . . . 88 PHE HN . 28139 1 315 . 1 . 1 72 72 PHE C C 13 175.005 0.04 . 1 . . . . . 88 PHE C . 28139 1 316 . 1 . 1 72 72 PHE CA C 13 55.011 0.05 . 1 . . . . . 88 PHE CA . 28139 1 317 . 1 . 1 72 72 PHE CB C 13 39.585 0.02 . 1 . . . . . 88 PHE CB . 28139 1 318 . 1 . 1 72 72 PHE N N 15 123.575 0.01 . 1 . . . . . 88 PHE N . 28139 1 319 . 1 . 1 73 73 LEU H H 1 9.593 0.00 . 1 . . . . . 89 LEU HN . 28139 1 320 . 1 . 1 73 73 LEU CA C 13 53.335 0.02 . 1 . . . . . 89 LEU CA . 28139 1 321 . 1 . 1 73 73 LEU CB C 13 40.288 0.01 . 1 . . . . . 89 LEU CB . 28139 1 322 . 1 . 1 73 73 LEU N N 15 124.537 0.00 . 1 . . . . . 89 LEU N . 28139 1 323 . 1 . 1 74 74 ASN H H 1 8.267 0.00 . 1 . . . . . 90 ASN HN . 28139 1 324 . 1 . 1 74 74 ASN C C 13 173.104 0.00 . 1 . . . . . 90 ASN C . 28139 1 325 . 1 . 1 74 74 ASN CA C 13 51.683 0.03 . 1 . . . . . 90 ASN CA . 28139 1 326 . 1 . 1 74 74 ASN CB C 13 42.159 0.03 . 1 . . . . . 90 ASN CB . 28139 1 327 . 1 . 1 74 74 ASN N N 15 122.768 0.00 . 1 . . . . . 90 ASN N . 28139 1 328 . 1 . 1 75 75 GLY H H 1 9.219 0.00 . 1 . . . . . 91 GLY HN . 28139 1 329 . 1 . 1 75 75 GLY C C 13 171.943 0.01 . 1 . . . . . 91 GLY C . 28139 1 330 . 1 . 1 75 75 GLY CA C 13 43.123 0.03 . 1 . . . . . 91 GLY CA . 28139 1 331 . 1 . 1 75 75 GLY N N 15 104.793 0.00 . 1 . . . . . 91 GLY N . 28139 1 332 . 1 . 1 76 76 LEU H H 1 8.524 0.00 . 1 . . . . . 92 LEU HN . 28139 1 333 . 1 . 1 76 76 LEU C C 13 177.255 0.02 . 1 . . . . . 92 LEU C . 28139 1 334 . 1 . 1 76 76 LEU CA C 13 54.277 0.04 . 1 . . . . . 92 LEU CA . 28139 1 335 . 1 . 1 76 76 LEU CB C 13 41.687 0.07 . 1 . . . . . 92 LEU CB . 28139 1 336 . 1 . 1 76 76 LEU N N 15 120.146 0.00 . 1 . . . . . 92 LEU N . 28139 1 337 . 1 . 1 77 77 MET H H 1 9.119 0.00 . 1 . . . . . 93 MET HN . 28139 1 338 . 1 . 1 77 77 MET C C 13 174.161 0.01 . 1 . . . . . 93 MET C . 28139 1 339 . 1 . 1 77 77 MET CA C 13 54.667 0.02 . 1 . . . . . 93 MET CA . 28139 1 340 . 1 . 1 77 77 MET CB C 13 34.843 0.01 . 1 . . . . . 93 MET CB . 28139 1 341 . 1 . 1 77 77 MET N N 15 125.287 0.00 . 1 . . . . . 93 MET N . 28139 1 342 . 1 . 1 78 78 ARG H H 1 8.532 0.00 . 1 . . . . . 94 ARG HN . 28139 1 343 . 1 . 1 78 78 ARG C C 13 175.652 0.01 . 1 . . . . . 94 ARG C . 28139 1 344 . 1 . 1 78 78 ARG CA C 13 54.170 0.04 . 1 . . . . . 94 ARG CA . 28139 1 345 . 1 . 1 78 78 ARG CB C 13 30.942 0.01 . 1 . . . . . 94 ARG CB . 28139 1 346 . 1 . 1 78 78 ARG N N 15 125.238 0.00 . 1 . . . . . 94 ARG N . 28139 1 347 . 1 . 1 79 79 ARG H H 1 7.782 0.00 . 1 . . . . . 95 ARG HN . 28139 1 348 . 1 . 1 79 79 ARG C C 13 174.375 0.00 . 1 . . . . . 95 ARG C . 28139 1 349 . 1 . 1 79 79 ARG CB C 13 29.626 0.00 . 1 . . . . . 95 ARG CB . 28139 1 350 . 1 . 1 79 79 ARG N N 15 127.034 0.00 . 1 . . . . . 95 ARG N . 28139 1 351 . 1 . 1 80 80 PRO C C 13 176.847 0.00 . 1 . . . . . 96 PRO C . 28139 1 352 . 1 . 1 80 80 PRO CA C 13 62.470 0.01 . 1 . . . . . 96 PRO CA . 28139 1 353 . 1 . 1 80 80 PRO CB C 13 31.462 0.00 . 1 . . . . . 96 PRO CB . 28139 1 354 . 1 . 1 81 81 SER H H 1 8.642 0.00 . 1 . . . . . 97 SER HN . 28139 1 355 . 1 . 1 81 81 SER C C 13 174.633 0.00 . 1 . . . . . 97 SER C . 28139 1 356 . 1 . 1 81 81 SER CA C 13 55.744 0.00 . 1 . . . . . 97 SER CA . 28139 1 357 . 1 . 1 81 81 SER CB C 13 63.229 0.00 . 1 . . . . . 97 SER CB . 28139 1 358 . 1 . 1 81 81 SER N N 15 119.802 0.00 . 1 . . . . . 97 SER N . 28139 1 359 . 1 . 1 82 82 PRO C C 13 176.638 0.00 . 1 . . . . . 98 PRO C . 28139 1 360 . 1 . 1 82 82 PRO CA C 13 64.400 0.00 . 1 . . . . . 98 PRO CA . 28139 1 361 . 1 . 1 82 82 PRO CB C 13 30.941 0.00 . 1 . . . . . 98 PRO CB . 28139 1 362 . 1 . 1 83 83 ASP H H 1 7.866 0.00 . 1 . . . . . 99 ASP HN . 28139 1 363 . 1 . 1 83 83 ASP C C 13 175.932 0.01 . 1 . . . . . 99 ASP C . 28139 1 364 . 1 . 1 83 83 ASP CA C 13 53.800 0.01 . 1 . . . . . 99 ASP CA . 28139 1 365 . 1 . 1 83 83 ASP CB C 13 40.281 0.06 . 1 . . . . . 99 ASP CB . 28139 1 366 . 1 . 1 83 83 ASP N N 15 114.768 0.00 . 1 . . . . . 99 ASP N . 28139 1 367 . 1 . 1 84 84 ASP H H 1 7.417 0.00 . 1 . . . . . 100 ASP HN . 28139 1 368 . 1 . 1 84 84 ASP C C 13 175.941 0.03 . 1 . . . . . 100 ASP C . 28139 1 369 . 1 . 1 84 84 ASP CA C 13 54.232 0.01 . 1 . . . . . 100 ASP CA . 28139 1 370 . 1 . 1 84 84 ASP CB C 13 40.895 0.09 . 1 . . . . . 100 ASP CB . 28139 1 371 . 1 . 1 84 84 ASP N N 15 121.367 0.00 . 1 . . . . . 100 ASP N . 28139 1 372 . 1 . 1 85 85 VAL H H 1 8.383 0.00 . 1 . . . . . 101 VAL HN . 28139 1 373 . 1 . 1 85 85 VAL C C 13 174.595 0.00 . 1 . . . . . 101 VAL C . 28139 1 374 . 1 . 1 85 85 VAL CA C 13 59.483 0.00 . 1 . . . . . 101 VAL CA . 28139 1 375 . 1 . 1 85 85 VAL CB C 13 31.671 0.00 . 1 . . . . . 101 VAL CB . 28139 1 376 . 1 . 1 85 85 VAL N N 15 124.059 0.00 . 1 . . . . . 101 VAL N . 28139 1 377 . 1 . 1 86 86 PRO CA C 13 62.758 0.01 . 1 . . . . . 102 PRO CA . 28139 1 378 . 1 . 1 86 86 PRO CB C 13 31.356 0.00 . 1 . . . . . 102 PRO CB . 28139 1 379 . 1 . 1 87 87 GLU H H 1 8.469 0.01 . 1 . . . . . 103 GLU HN . 28139 1 380 . 1 . 1 87 87 GLU C C 13 176.244 0.00 . 1 . . . . . 103 GLU C . 28139 1 381 . 1 . 1 87 87 GLU CA C 13 55.380 0.05 . 1 . . . . . 103 GLU CA . 28139 1 382 . 1 . 1 87 87 GLU CB C 13 30.316 0.16 . 1 . . . . . 103 GLU CB . 28139 1 383 . 1 . 1 87 87 GLU N N 15 122.982 0.05 . 1 . . . . . 103 GLU N . 28139 1 384 . 1 . 1 88 88 LYS H H 1 8.676 0.00 . 1 . . . . . 104 LYS HN . 28139 1 385 . 1 . 1 88 88 LYS C C 13 177.697 0.01 . 1 . . . . . 104 LYS C . 28139 1 386 . 1 . 1 88 88 LYS CA C 13 54.605 0.11 . 1 . . . . . 104 LYS CA . 28139 1 387 . 1 . 1 88 88 LYS CB C 13 30.084 0.04 . 1 . . . . . 104 LYS CB . 28139 1 388 . 1 . 1 88 88 LYS N N 15 124.978 0.00 . 1 . . . . . 104 LYS N . 28139 1 389 . 1 . 1 89 89 ALA H H 1 10.159 0.00 . 1 . . . . . 105 ALA HN . 28139 1 390 . 1 . 1 89 89 ALA C C 13 180.805 0.01 . 1 . . . . . 105 ALA C . 28139 1 391 . 1 . 1 89 89 ALA CA C 13 54.399 0.03 . 1 . . . . . 105 ALA CA . 28139 1 392 . 1 . 1 89 89 ALA CB C 13 18.425 0.01 . 1 . . . . . 105 ALA CB . 28139 1 393 . 1 . 1 89 89 ALA N N 15 132.775 0.00 . 1 . . . . . 105 ALA N . 28139 1 394 . 1 . 1 90 90 ALA H H 1 9.499 0.00 . 1 . . . . . 106 ALA HN . 28139 1 395 . 1 . 1 90 90 ALA C C 13 179.436 0.00 . 1 . . . . . 106 ALA C . 28139 1 396 . 1 . 1 90 90 ALA CA C 13 54.490 0.05 . 1 . . . . . 106 ALA CA . 28139 1 397 . 1 . 1 90 90 ALA CB C 13 18.474 0.01 . 1 . . . . . 106 ALA CB . 28139 1 398 . 1 . 1 90 90 ALA N N 15 119.496 0.00 . 1 . . . . . 106 ALA N . 28139 1 399 . 1 . 1 91 91 ASP H H 1 7.065 0.00 . 1 . . . . . 107 ASP HN . 28139 1 400 . 1 . 1 91 91 ASP C C 13 177.176 0.00 . 1 . . . . . 107 ASP C . 28139 1 401 . 1 . 1 91 91 ASP CA C 13 56.434 0.03 . 1 . . . . . 107 ASP CA . 28139 1 402 . 1 . 1 91 91 ASP CB C 13 39.738 0.06 . 1 . . . . . 107 ASP CB . 28139 1 403 . 1 . 1 91 91 ASP N N 15 114.481 0.00 . 1 . . . . . 107 ASP N . 28139 1 404 . 1 . 1 92 92 SER H H 1 7.378 0.00 . 1 . . . . . 108 SER HN . 28139 1 405 . 1 . 1 92 92 SER C C 13 173.111 0.01 . 1 . . . . . 108 SER C . 28139 1 406 . 1 . 1 92 92 SER CA C 13 57.398 0.05 . 1 . . . . . 108 SER CA . 28139 1 407 . 1 . 1 92 92 SER CB C 13 63.376 0.01 . 1 . . . . . 108 SER CB . 28139 1 408 . 1 . 1 92 92 SER N N 15 111.949 0.01 . 1 . . . . . 108 SER N . 28139 1 409 . 1 . 1 93 93 CYS H H 1 7.303 0.00 . 1 . . . . . 109 CYS HN . 28139 1 410 . 1 . 1 93 93 CYS C C 13 174.250 0.02 . 1 . . . . . 109 CYS C . 28139 1 411 . 1 . 1 93 93 CYS CA C 13 58.046 0.02 . 1 . . . . . 109 CYS CA . 28139 1 412 . 1 . 1 93 93 CYS CB C 13 28.942 0.03 . 1 . . . . . 109 CYS CB . 28139 1 413 . 1 . 1 93 93 CYS N N 15 122.531 0.00 . 1 . . . . . 109 CYS N . 28139 1 414 . 1 . 1 94 94 GLU H H 1 9.764 0.00 . 1 . . . . . 110 GLU HN . 28139 1 415 . 1 . 1 94 94 GLU C C 13 176.664 0.01 . 1 . . . . . 110 GLU C . 28139 1 416 . 1 . 1 94 94 GLU CA C 13 56.561 0.04 . 1 . . . . . 110 GLU CA . 28139 1 417 . 1 . 1 94 94 GLU CB C 13 29.483 0.07 . 1 . . . . . 110 GLU CB . 28139 1 418 . 1 . 1 94 94 GLU N N 15 129.650 0.01 . 1 . . . . . 110 GLU N . 28139 1 419 . 1 . 1 95 95 HIS H H 1 7.859 0.00 . 1 . . . . . 111 HIS HN . 28139 1 420 . 1 . 1 95 95 HIS C C 13 175.431 0.00 . 1 . . . . . 111 HIS C . 28139 1 421 . 1 . 1 95 95 HIS CA C 13 55.373 0.00 . 1 . . . . . 111 HIS CA . 28139 1 422 . 1 . 1 95 95 HIS CB C 13 31.706 0.00 . 1 . . . . . 111 HIS CB . 28139 1 423 . 1 . 1 95 95 HIS N N 15 125.922 0.01 . 1 . . . . . 111 HIS N . 28139 1 424 . 1 . 1 96 96 PRO C C 13 178.945 0.01 . 1 . . . . . 112 PRO C . 28139 1 425 . 1 . 1 96 96 PRO CA C 13 65.085 0.00 . 1 . . . . . 112 PRO CA . 28139 1 426 . 1 . 1 96 96 PRO CB C 13 31.541 0.00 . 1 . . . . . 112 PRO CB . 28139 1 427 . 1 . 1 97 97 LYS H H 1 7.836 0.00 . 1 . . . . . 113 LYS HN . 28139 1 428 . 1 . 1 97 97 LYS C C 13 178.038 0.00 . 1 . . . . . 113 LYS C . 28139 1 429 . 1 . 1 97 97 LYS CA C 13 58.534 0.03 . 1 . . . . . 113 LYS CA . 28139 1 430 . 1 . 1 97 97 LYS CB C 13 33.698 0.02 . 1 . . . . . 113 LYS CB . 28139 1 431 . 1 . 1 97 97 LYS N N 15 116.278 0.00 . 1 . . . . . 113 LYS N . 28139 1 432 . 1 . 1 98 98 PHE H H 1 9.956 0.00 . 1 . . . . . 114 PHE HN . 28139 1 433 . 1 . 1 98 98 PHE C C 13 177.416 0.00 . 1 . . . . . 114 PHE C . 28139 1 434 . 1 . 1 98 98 PHE CA C 13 60.136 0.01 . 1 . . . . . 114 PHE CA . 28139 1 435 . 1 . 1 98 98 PHE CB C 13 37.985 0.05 . 1 . . . . . 114 PHE CB . 28139 1 436 . 1 . 1 98 98 PHE N N 15 123.258 0.00 . 1 . . . . . 114 PHE N . 28139 1 437 . 1 . 1 99 99 LYS H H 1 8.511 0.00 . 1 . . . . . 115 LYS HN . 28139 1 438 . 1 . 1 99 99 LYS C C 13 178.444 0.02 . 1 . . . . . 115 LYS C . 28139 1 439 . 1 . 1 99 99 LYS CA C 13 60.136 0.09 . 1 . . . . . 115 LYS CA . 28139 1 440 . 1 . 1 99 99 LYS CB C 13 31.891 0.04 . 1 . . . . . 115 LYS CB . 28139 1 441 . 1 . 1 99 99 LYS N N 15 117.902 0.00 . 1 . . . . . 115 LYS N . 28139 1 442 . 1 . 1 100 100 LYS H H 1 7.302 0.00 . 1 . . . . . 116 LYS HN . 28139 1 443 . 1 . 1 100 100 LYS C C 13 180.584 0.01 . 1 . . . . . 116 LYS C . 28139 1 444 . 1 . 1 100 100 LYS CA C 13 59.494 0.02 . 1 . . . . . 116 LYS CA . 28139 1 445 . 1 . 1 100 100 LYS CB C 13 31.875 0.02 . 1 . . . . . 116 LYS CB . 28139 1 446 . 1 . 1 100 100 LYS N N 15 116.760 0.00 . 1 . . . . . 116 LYS N . 28139 1 447 . 1 . 1 101 101 ILE H H 1 7.113 0.00 . 1 . . . . . 117 ILE HN . 28139 1 448 . 1 . 1 101 101 ILE C C 13 177.637 0.00 . 1 . . . . . 117 ILE C . 28139 1 449 . 1 . 1 101 101 ILE CA C 13 65.141 0.00 . 1 . . . . . 117 ILE CA . 28139 1 450 . 1 . 1 101 101 ILE CB C 13 36.609 0.08 . 1 . . . . . 117 ILE CB . 28139 1 451 . 1 . 1 101 101 ILE N N 15 121.845 0.00 . 1 . . . . . 117 ILE N . 28139 1 452 . 1 . 1 102 102 LEU H H 1 7.793 0.00 . 1 . . . . . 118 LEU HN . 28139 1 453 . 1 . 1 102 102 LEU C C 13 179.189 0.00 . 1 . . . . . 118 LEU C . 28139 1 454 . 1 . 1 102 102 LEU CA C 13 57.246 0.02 . 1 . . . . . 118 LEU CA . 28139 1 455 . 1 . 1 102 102 LEU CB C 13 39.843 0.00 . 1 . . . . . 118 LEU CB . 28139 1 456 . 1 . 1 102 102 LEU N N 15 118.748 0.00 . 1 . . . . . 118 LEU N . 28139 1 457 . 1 . 1 103 103 SER H H 1 8.663 0.00 . 1 . . . . . 119 SER HN . 28139 1 458 . 1 . 1 103 103 SER C C 13 176.735 0.00 . 1 . . . . . 119 SER C . 28139 1 459 . 1 . 1 103 103 SER CA C 13 62.154 0.05 . 1 . . . . . 119 SER CA . 28139 1 460 . 1 . 1 103 103 SER CB C 13 62.869 0.04 . 1 . . . . . 119 SER CB . 28139 1 461 . 1 . 1 103 103 SER N N 15 115.406 0.00 . 1 . . . . . 119 SER N . 28139 1 462 . 1 . 1 104 104 LEU H H 1 7.392 0.00 . 1 . . . . . 120 LEU HN . 28139 1 463 . 1 . 1 104 104 LEU C C 13 177.886 0.01 . 1 . . . . . 120 LEU C . 28139 1 464 . 1 . 1 104 104 LEU CA C 13 58.092 0.05 . 1 . . . . . 120 LEU CA . 28139 1 465 . 1 . 1 104 104 LEU CB C 13 39.298 0.04 . 1 . . . . . 120 LEU CB . 28139 1 466 . 1 . 1 104 104 LEU N N 15 125.775 0.00 . 1 . . . . . 120 LEU N . 28139 1 467 . 1 . 1 105 105 MET H H 1 7.904 0.00 . 1 . . . . . 121 MET HN . 28139 1 468 . 1 . 1 105 105 MET C C 13 179.246 0.01 . 1 . . . . . 121 MET C . 28139 1 469 . 1 . 1 105 105 MET CA C 13 58.710 0.06 . 1 . . . . . 121 MET CA . 28139 1 470 . 1 . 1 105 105 MET CB C 13 30.170 0.00 . 1 . . . . . 121 MET CB . 28139 1 471 . 1 . 1 105 105 MET N N 15 119.302 0.00 . 1 . . . . . 121 MET N . 28139 1 472 . 1 . 1 106 106 ASP H H 1 8.747 0.00 . 1 . . . . . 122 ASP HN . 28139 1 473 . 1 . 1 106 106 ASP C C 13 178.875 0.00 . 1 . . . . . 122 ASP C . 28139 1 474 . 1 . 1 106 106 ASP CA C 13 57.032 0.06 . 1 . . . . . 122 ASP CA . 28139 1 475 . 1 . 1 106 106 ASP CB C 13 40.431 0.01 . 1 . . . . . 122 ASP CB . 28139 1 476 . 1 . 1 106 106 ASP N N 15 120.536 0.00 . 1 . . . . . 122 ASP N . 28139 1 477 . 1 . 1 107 107 HIS H H 1 8.270 0.00 . 1 . . . . . 123 HIS HN . 28139 1 478 . 1 . 1 107 107 HIS C C 13 178.111 0.02 . 1 . . . . . 123 HIS C . 28139 1 479 . 1 . 1 107 107 HIS CA C 13 59.636 0.11 . 1 . . . . . 123 HIS CA . 28139 1 480 . 1 . 1 107 107 HIS CB C 13 29.395 0.01 . 1 . . . . . 123 HIS CB . 28139 1 481 . 1 . 1 107 107 HIS N N 15 121.847 0.00 . 1 . . . . . 123 HIS N . 28139 1 482 . 1 . 1 108 108 VAL H H 1 8.522 0.00 . 1 . . . . . 124 VAL HN . 28139 1 483 . 1 . 1 108 108 VAL C C 13 177.143 0.06 . 1 . . . . . 124 VAL C . 28139 1 484 . 1 . 1 108 108 VAL CA C 13 67.588 0.01 . 1 . . . . . 124 VAL CA . 28139 1 485 . 1 . 1 108 108 VAL CB C 13 30.406 0.02 . 1 . . . . . 124 VAL CB . 28139 1 486 . 1 . 1 108 108 VAL N N 15 120.760 0.00 . 1 . . . . . 124 VAL N . 28139 1 487 . 1 . 1 109 109 GLU H H 1 7.715 0.00 . 1 . . . . . 125 GLU HN . 28139 1 488 . 1 . 1 109 109 GLU C C 13 177.958 0.00 . 1 . . . . . 125 GLU C . 28139 1 489 . 1 . 1 109 109 GLU CA C 13 58.129 0.07 . 1 . . . . . 125 GLU CA . 28139 1 490 . 1 . 1 109 109 GLU CB C 13 28.150 0.04 . 1 . . . . . 125 GLU CB . 28139 1 491 . 1 . 1 109 109 GLU N N 15 116.917 0.00 . 1 . . . . . 125 GLU N . 28139 1 492 . 1 . 1 110 110 GLU H H 1 7.628 0.00 . 1 . . . . . 126 GLU HN . 28139 1 493 . 1 . 1 110 110 GLU C C 13 178.122 0.01 . 1 . . . . . 126 GLU C . 28139 1 494 . 1 . 1 110 110 GLU CA C 13 57.739 0.01 . 1 . . . . . 126 GLU CA . 28139 1 495 . 1 . 1 110 110 GLU CB C 13 28.961 0.02 . 1 . . . . . 126 GLU CB . 28139 1 496 . 1 . 1 110 110 GLU N N 15 118.064 0.00 . 1 . . . . . 126 GLU N . 28139 1 497 . 1 . 1 111 111 GLN H H 1 7.556 0.00 . 1 . . . . . 127 GLN HN . 28139 1 498 . 1 . 1 111 111 GLN C C 13 175.841 0.01 . 1 . . . . . 127 GLN C . 28139 1 499 . 1 . 1 111 111 GLN CA C 13 55.519 0.04 . 1 . . . . . 127 GLN CA . 28139 1 500 . 1 . 1 111 111 GLN CB C 13 29.611 0.06 . 1 . . . . . 127 GLN CB . 28139 1 501 . 1 . 1 111 111 GLN N N 15 116.153 0.01 . 1 . . . . . 127 GLN N . 28139 1 502 . 1 . 1 112 112 PHE H H 1 8.231 0.00 . 1 . . . . . 128 PHE HN . 28139 1 503 . 1 . 1 112 112 PHE C C 13 171.110 0.02 . 1 . . . . . 128 PHE C . 28139 1 504 . 1 . 1 112 112 PHE CA C 13 57.678 0.02 . 1 . . . . . 128 PHE CA . 28139 1 505 . 1 . 1 112 112 PHE CB C 13 39.623 0.18 . 1 . . . . . 128 PHE CB . 28139 1 506 . 1 . 1 112 112 PHE N N 15 122.273 0.00 . 1 . . . . . 128 PHE N . 28139 1 507 . 1 . 1 113 113 ASN H H 1 7.649 0.00 . 1 . . . . . 129 ASN HN . 28139 1 508 . 1 . 1 113 113 ASN C C 13 176.241 0.01 . 1 . . . . . 129 ASN C . 28139 1 509 . 1 . 1 113 113 ASN CA C 13 50.337 0.01 . 1 . . . . . 129 ASN CA . 28139 1 510 . 1 . 1 113 113 ASN CB C 13 39.329 0.08 . 1 . . . . . 129 ASN CB . 28139 1 511 . 1 . 1 113 113 ASN N N 15 124.739 0.01 . 1 . . . . . 129 ASN N . 28139 1 512 . 1 . 1 114 114 ILE H H 1 8.661 0.00 . 1 . . . . . 130 ILE HN . 28139 1 513 . 1 . 1 114 114 ILE C C 13 175.591 0.00 . 1 . . . . . 130 ILE C . 28139 1 514 . 1 . 1 114 114 ILE CA C 13 59.897 0.04 . 1 . . . . . 130 ILE CA . 28139 1 515 . 1 . 1 114 114 ILE CB C 13 37.666 0.03 . 1 . . . . . 130 ILE CB . 28139 1 516 . 1 . 1 114 114 ILE N N 15 127.096 0.00 . 1 . . . . . 130 ILE N . 28139 1 517 . 1 . 1 115 115 PHE H H 1 7.769 0.00 . 1 . . . . . 131 PHE HN . 28139 1 518 . 1 . 1 115 115 PHE C C 13 176.741 0.01 . 1 . . . . . 131 PHE C . 28139 1 519 . 1 . 1 115 115 PHE CA C 13 61.233 0.01 . 1 . . . . . 131 PHE CA . 28139 1 520 . 1 . 1 115 115 PHE CB C 13 36.497 0.03 . 1 . . . . . 131 PHE CB . 28139 1 521 . 1 . 1 115 115 PHE N N 15 119.879 0.00 . 1 . . . . . 131 PHE N . 28139 1 522 . 1 . 1 116 116 ASP H H 1 7.815 0.01 . 1 . . . . . 132 ASP HN . 28139 1 523 . 1 . 1 116 116 ASP C C 13 178.056 0.00 . 1 . . . . . 132 ASP C . 28139 1 524 . 1 . 1 116 116 ASP CA C 13 55.745 0.03 . 1 . . . . . 132 ASP CA . 28139 1 525 . 1 . 1 116 116 ASP CB C 13 39.638 0.05 . 1 . . . . . 132 ASP CB . 28139 1 526 . 1 . 1 116 116 ASP N N 15 118.564 0.00 . 1 . . . . . 132 ASP N . 28139 1 527 . 1 . 1 117 117 VAL H H 1 6.877 0.00 . 1 . . . . . 133 VAL HN . 28139 1 528 . 1 . 1 117 117 VAL C C 13 175.449 0.01 . 1 . . . . . 133 VAL C . 28139 1 529 . 1 . 1 117 117 VAL CA C 13 63.218 0.03 . 1 . . . . . 133 VAL CA . 28139 1 530 . 1 . 1 117 117 VAL CB C 13 31.149 0.02 . 1 . . . . . 133 VAL CB . 28139 1 531 . 1 . 1 117 117 VAL N N 15 118.974 0.01 . 1 . . . . . 133 VAL N . 28139 1 532 . 1 . 1 118 118 TYR H H 1 7.046 0.00 . 1 . . . . . 134 TYR HN . 28139 1 533 . 1 . 1 118 118 TYR C C 13 173.792 0.00 . 1 . . . . . 134 TYR C . 28139 1 534 . 1 . 1 118 118 TYR CA C 13 56.129 0.00 . 1 . . . . . 134 TYR CA . 28139 1 535 . 1 . 1 118 118 TYR CB C 13 37.595 0.00 . 1 . . . . . 134 TYR CB . 28139 1 536 . 1 . 1 118 118 TYR N N 15 118.125 0.01 . 1 . . . . . 134 TYR N . 28139 1 537 . 1 . 1 119 119 PRO C C 13 178.204 0.00 . 1 . . . . . 135 PRO C . 28139 1 538 . 1 . 1 119 119 PRO CA C 13 64.352 0.00 . 1 . . . . . 135 PRO CA . 28139 1 539 . 1 . 1 119 119 PRO CB C 13 31.507 0.01 . 1 . . . . . 135 PRO CB . 28139 1 540 . 1 . 1 120 120 ASP H H 1 8.718 0.00 . 1 . . . . . 136 ASP HN . 28139 1 541 . 1 . 1 120 120 ASP C C 13 176.446 0.01 . 1 . . . . . 136 ASP C . 28139 1 542 . 1 . 1 120 120 ASP CA C 13 54.206 0.02 . 1 . . . . . 136 ASP CA . 28139 1 543 . 1 . 1 120 120 ASP CB C 13 40.624 0.07 . 1 . . . . . 136 ASP CB . 28139 1 544 . 1 . 1 120 120 ASP N N 15 117.927 0.00 . 1 . . . . . 136 ASP N . 28139 1 545 . 1 . 1 121 121 GLU H H 1 7.548 0.00 . 1 . . . . . 137 GLU HN . 28139 1 546 . 1 . 1 121 121 GLU C C 13 175.663 0.01 . 1 . . . . . 137 GLU C . 28139 1 547 . 1 . 1 121 121 GLU CA C 13 54.608 0.02 . 1 . . . . . 137 GLU CA . 28139 1 548 . 1 . 1 121 121 GLU CB C 13 28.971 0.02 . 1 . . . . . 137 GLU CB . 28139 1 549 . 1 . 1 121 121 GLU N N 15 117.806 0.00 . 1 . . . . . 137 GLU N . 28139 1 550 . 1 . 1 122 122 GLU H H 1 8.929 0.00 . 1 . . . . . 138 GLU HN . 28139 1 551 . 1 . 1 122 122 GLU C C 13 175.916 0.03 . 1 . . . . . 138 GLU C . 28139 1 552 . 1 . 1 122 122 GLU CA C 13 56.761 0.04 . 1 . . . . . 138 GLU CA . 28139 1 553 . 1 . 1 122 122 GLU CB C 13 30.608 0.00 . 1 . . . . . 138 GLU CB . 28139 1 554 . 1 . 1 122 122 GLU N N 15 120.474 0.00 . 1 . . . . . 138 GLU N . 28139 1 555 . 1 . 1 123 123 LEU H H 1 7.770 0.00 . 1 . . . . . 139 LEU HN . 28139 1 556 . 1 . 1 123 123 LEU C C 13 174.309 0.02 . 1 . . . . . 139 LEU C . 28139 1 557 . 1 . 1 123 123 LEU CA C 13 53.833 0.02 . 1 . . . . . 139 LEU CA . 28139 1 558 . 1 . 1 123 123 LEU CB C 13 45.336 0.03 . 1 . . . . . 139 LEU CB . 28139 1 559 . 1 . 1 123 123 LEU N N 15 121.657 0.00 . 1 . . . . . 139 LEU N . 28139 1 560 . 1 . 1 124 124 ILE H H 1 9.074 0.00 . 1 . . . . . 140 ILE HN . 28139 1 561 . 1 . 1 124 124 ILE C C 13 173.905 0.01 . 1 . . . . . 140 ILE C . 28139 1 562 . 1 . 1 124 124 ILE CA C 13 60.295 0.01 . 1 . . . . . 140 ILE CA . 28139 1 563 . 1 . 1 124 124 ILE CB C 13 41.777 0.07 . 1 . . . . . 140 ILE CB . 28139 1 564 . 1 . 1 124 124 ILE N N 15 124.866 0.00 . 1 . . . . . 140 ILE N . 28139 1 565 . 1 . 1 125 125 LEU H H 1 8.241 0.00 . 1 . . . . . 141 LEU HN . 28139 1 566 . 1 . 1 125 125 LEU C C 13 173.329 0.01 . 1 . . . . . 141 LEU C . 28139 1 567 . 1 . 1 125 125 LEU CA C 13 54.686 0.06 . 1 . . . . . 141 LEU CA . 28139 1 568 . 1 . 1 125 125 LEU CB C 13 42.656 0.05 . 1 . . . . . 141 LEU CB . 28139 1 569 . 1 . 1 125 125 LEU N N 15 128.325 0.00 . 1 . . . . . 141 LEU N . 28139 1 570 . 1 . 1 126 126 ASP H H 1 9.295 0.00 . 1 . . . . . 142 ASP HN . 28139 1 571 . 1 . 1 126 126 ASP C C 13 176.339 0.03 . 1 . . . . . 142 ASP C . 28139 1 572 . 1 . 1 126 126 ASP CA C 13 51.981 0.02 . 1 . . . . . 142 ASP CA . 28139 1 573 . 1 . 1 126 126 ASP CB C 13 43.754 0.02 . 1 . . . . . 142 ASP CB . 28139 1 574 . 1 . 1 126 126 ASP N N 15 128.518 0.00 . 1 . . . . . 142 ASP N . 28139 1 575 . 1 . 1 127 127 GLY H H 1 9.751 0.00 . 1 . . . . . 143 GLY HN . 28139 1 576 . 1 . 1 127 127 GLY C C 13 174.181 0.00 . 1 . . . . . 143 GLY C . 28139 1 577 . 1 . 1 127 127 GLY CA C 13 48.420 0.05 . 1 . . . . . 143 GLY CA . 28139 1 578 . 1 . 1 127 127 GLY N N 15 115.089 0.00 . 1 . . . . . 143 GLY N . 28139 1 579 . 1 . 1 128 128 LYS H H 1 8.888 0.00 . 1 . . . . . 144 LYS HN . 28139 1 580 . 1 . 1 128 128 LYS C C 13 176.853 0.00 . 1 . . . . . 144 LYS C . 28139 1 581 . 1 . 1 128 128 LYS CA C 13 58.459 0.01 . 1 . . . . . 144 LYS CA . 28139 1 582 . 1 . 1 128 128 LYS N N 15 127.860 0.00 . 1 . . . . . 144 LYS N . 28139 1 583 . 1 . 1 129 129 ILE H H 1 7.509 0.00 . 1 . . . . . 145 ILE HN . 28139 1 584 . 1 . 1 129 129 ILE C C 13 172.088 0.00 . 1 . . . . . 145 ILE C . 28139 1 585 . 1 . 1 129 129 ILE CA C 13 60.079 0.03 . 1 . . . . . 145 ILE CA . 28139 1 586 . 1 . 1 129 129 ILE CB C 13 41.082 0.00 . 1 . . . . . 145 ILE CB . 28139 1 587 . 1 . 1 129 129 ILE N N 15 116.080 0.00 . 1 . . . . . 145 ILE N . 28139 1 588 . 1 . 1 130 130 LEU H H 1 7.533 0.00 . 1 . . . . . 146 LEU HN . 28139 1 589 . 1 . 1 130 130 LEU C C 13 174.186 0.00 . 1 . . . . . 146 LEU C . 28139 1 590 . 1 . 1 130 130 LEU CA C 13 52.866 0.02 . 1 . . . . . 146 LEU CA . 28139 1 591 . 1 . 1 130 130 LEU CB C 13 42.915 0.09 . 1 . . . . . 146 LEU CB . 28139 1 592 . 1 . 1 130 130 LEU N N 15 130.273 0.00 . 1 . . . . . 146 LEU N . 28139 1 593 . 1 . 1 131 131 SER H H 1 8.380 0.00 . 1 . . . . . 147 SER HN . 28139 1 594 . 1 . 1 131 131 SER C C 13 172.406 0.00 . 1 . . . . . 147 SER C . 28139 1 595 . 1 . 1 131 131 SER CA C 13 56.916 0.01 . 1 . . . . . 147 SER CA . 28139 1 596 . 1 . 1 131 131 SER CB C 13 65.930 0.07 . 1 . . . . . 147 SER CB . 28139 1 597 . 1 . 1 131 131 SER N N 15 120.557 0.00 . 1 . . . . . 147 SER N . 28139 1 598 . 1 . 1 132 132 VAL H H 1 8.108 0.00 . 1 . . . . . 148 VAL HN . 28139 1 599 . 1 . 1 132 132 VAL C C 13 174.486 0.00 . 1 . . . . . 148 VAL C . 28139 1 600 . 1 . 1 132 132 VAL CA C 13 60.864 0.02 . 1 . . . . . 148 VAL CA . 28139 1 601 . 1 . 1 132 132 VAL CB C 13 35.545 0.06 . 1 . . . . . 148 VAL CB . 28139 1 602 . 1 . 1 132 132 VAL N N 15 127.947 0.00 . 1 . . . . . 148 VAL N . 28139 1 603 . 1 . 1 133 133 ASP H H 1 8.105 0.00 . 1 . . . . . 149 ASP HN . 28139 1 604 . 1 . 1 133 133 ASP C C 13 176.402 0.02 . 1 . . . . . 149 ASP C . 28139 1 605 . 1 . 1 133 133 ASP CA C 13 53.994 0.03 . 1 . . . . . 149 ASP CA . 28139 1 606 . 1 . 1 133 133 ASP CB C 13 42.821 0.03 . 1 . . . . . 149 ASP CB . 28139 1 607 . 1 . 1 133 133 ASP N N 15 129.531 0.00 . 1 . . . . . 149 ASP N . 28139 1 608 . 1 . 1 134 134 THR H H 1 6.498 0.00 . 1 . . . . . 150 THR HN . 28139 1 609 . 1 . 1 134 134 THR C C 13 175.739 0.02 . 1 . . . . . 150 THR C . 28139 1 610 . 1 . 1 134 134 THR CA C 13 66.088 0.05 . 1 . . . . . 150 THR CA . 28139 1 611 . 1 . 1 134 134 THR CB C 13 69.384 0.02 . 1 . . . . . 150 THR CB . 28139 1 612 . 1 . 1 134 134 THR N N 15 123.079 0.03 . 1 . . . . . 150 THR N . 28139 1 613 . 1 . 1 135 135 ASN H H 1 9.416 0.01 . 1 . . . . . 151 ASN HN . 28139 1 614 . 1 . 1 135 135 ASN C C 13 175.074 0.01 . 1 . . . . . 151 ASN C . 28139 1 615 . 1 . 1 135 135 ASN CA C 13 54.993 0.02 . 1 . . . . . 151 ASN CA . 28139 1 616 . 1 . 1 135 135 ASN CB C 13 38.050 0.09 . 1 . . . . . 151 ASN CB . 28139 1 617 . 1 . 1 135 135 ASN N N 15 118.263 0.01 . 1 . . . . . 151 ASN N . 28139 1 618 . 1 . 1 136 136 TYR H H 1 8.427 0.00 . 1 . . . . . 152 TYR HN . 28139 1 619 . 1 . 1 136 136 TYR C C 13 173.670 0.00 . 1 . . . . . 152 TYR C . 28139 1 620 . 1 . 1 136 136 TYR CA C 13 56.538 0.05 . 1 . . . . . 152 TYR CA . 28139 1 621 . 1 . 1 136 136 TYR CB C 13 38.181 0.00 . 1 . . . . . 152 TYR CB . 28139 1 622 . 1 . 1 136 136 TYR N N 15 117.806 0.01 . 1 . . . . . 152 TYR N . 28139 1 623 . 1 . 1 137 137 ARG H H 1 6.569 0.00 . 1 . . . . . 153 ARG HN . 28139 1 624 . 1 . 1 137 137 ARG C C 13 177.516 0.01 . 1 . . . . . 153 ARG C . 28139 1 625 . 1 . 1 137 137 ARG CA C 13 57.049 0.01 . 1 . . . . . 153 ARG CA . 28139 1 626 . 1 . 1 137 137 ARG CB C 13 30.318 0.03 . 1 . . . . . 153 ARG CB . 28139 1 627 . 1 . 1 137 137 ARG N N 15 119.339 0.00 . 1 . . . . . 153 ARG N . 28139 1 628 . 1 . 1 138 138 GLY H H 1 9.498 0.00 . 1 . . . . . 154 GLY HN . 28139 1 629 . 1 . 1 138 138 GLY C C 13 175.210 0.01 . 1 . . . . . 154 GLY C . 28139 1 630 . 1 . 1 138 138 GLY CA C 13 46.584 0.05 . 1 . . . . . 154 GLY CA . 28139 1 631 . 1 . 1 138 138 GLY N N 15 110.788 0.00 . 1 . . . . . 154 GLY N . 28139 1 632 . 1 . 1 139 139 LEU H H 1 9.122 0.00 . 1 . . . . . 155 LEU HN . 28139 1 633 . 1 . 1 139 139 LEU C C 13 178.633 0.01 . 1 . . . . . 155 LEU C . 28139 1 634 . 1 . 1 139 139 LEU CA C 13 52.923 0.02 . 1 . . . . . 155 LEU CA . 28139 1 635 . 1 . 1 139 139 LEU CB C 13 41.907 0.05 . 1 . . . . . 155 LEU CB . 28139 1 636 . 1 . 1 139 139 LEU N N 15 120.121 0.00 . 1 . . . . . 155 LEU N . 28139 1 637 . 1 . 1 140 140 GLY H H 1 8.960 0.00 . 1 . . . . . 156 GLY HN . 28139 1 638 . 1 . 1 140 140 GLY CA C 13 45.089 0.02 . 1 . . . . . 156 GLY CA . 28139 1 639 . 1 . 1 140 140 GLY N N 15 112.988 0.01 . 1 . . . . . 156 GLY N . 28139 1 640 . 1 . 1 141 141 ILE H H 1 9.007 0.00 . 1 . . . . . 157 ILE HN . 28139 1 641 . 1 . 1 141 141 ILE C C 13 178.252 0.00 . 1 . . . . . 157 ILE C . 28139 1 642 . 1 . 1 141 141 ILE CA C 13 65.733 0.02 . 1 . . . . . 157 ILE CA . 28139 1 643 . 1 . 1 141 141 ILE CB C 13 35.154 0.09 . 1 . . . . . 157 ILE CB . 28139 1 644 . 1 . 1 141 141 ILE N N 15 123.985 0.00 . 1 . . . . . 157 ILE N . 28139 1 645 . 1 . 1 142 142 ALA H H 1 8.880 0.00 . 1 . . . . . 158 ALA HN . 28139 1 646 . 1 . 1 142 142 ALA C C 13 180.476 0.00 . 1 . . . . . 158 ALA C . 28139 1 647 . 1 . 1 142 142 ALA CA C 13 55.166 0.03 . 1 . . . . . 158 ALA CA . 28139 1 648 . 1 . 1 142 142 ALA CB C 13 18.777 0.00 . 1 . . . . . 158 ALA CB . 28139 1 649 . 1 . 1 142 142 ALA N N 15 120.517 0.00 . 1 . . . . . 158 ALA N . 28139 1 650 . 1 . 1 143 143 GLY H H 1 8.076 0.00 . 1 . . . . . 159 GLY HN . 28139 1 651 . 1 . 1 143 143 GLY C C 13 175.306 0.00 . 1 . . . . . 159 GLY C . 28139 1 652 . 1 . 1 143 143 GLY CA C 13 46.927 0.07 . 1 . . . . . 159 GLY CA . 28139 1 653 . 1 . 1 143 143 GLY N N 15 109.062 0.00 . 1 . . . . . 159 GLY N . 28139 1 654 . 1 . 1 144 144 ARG H H 1 7.686 0.00 . 1 . . . . . 160 ARG HN . 28139 1 655 . 1 . 1 144 144 ARG C C 13 180.790 0.05 . 1 . . . . . 160 ARG C . 28139 1 656 . 1 . 1 144 144 ARG CA C 13 58.319 0.04 . 1 . . . . . 160 ARG CA . 28139 1 657 . 1 . 1 144 144 ARG CB C 13 28.721 0.00 . 1 . . . . . 160 ARG CB . 28139 1 658 . 1 . 1 144 144 ARG N N 15 121.761 0.00 . 1 . . . . . 160 ARG N . 28139 1 659 . 1 . 1 145 145 LEU H H 1 8.646 0.00 . 1 . . . . . 161 LEU HN . 28139 1 660 . 1 . 1 145 145 LEU C C 13 178.729 0.00 . 1 . . . . . 161 LEU C . 28139 1 661 . 1 . 1 145 145 LEU CA C 13 57.927 0.03 . 1 . . . . . 161 LEU CA . 28139 1 662 . 1 . 1 145 145 LEU N N 15 120.531 0.00 . 1 . . . . . 161 LEU N . 28139 1 663 . 1 . 1 146 146 THR H H 1 7.754 0.00 . 1 . . . . . 162 THR HN . 28139 1 664 . 1 . 1 146 146 THR C C 13 175.712 0.00 . 1 . . . . . 162 THR C . 28139 1 665 . 1 . 1 146 146 THR CA C 13 67.595 0.02 . 1 . . . . . 162 THR CA . 28139 1 666 . 1 . 1 146 146 THR CB C 13 68.099 0.00 . 1 . . . . . 162 THR CB . 28139 1 667 . 1 . 1 146 146 THR N N 15 117.453 0.00 . 1 . . . . . 162 THR N . 28139 1 668 . 1 . 1 147 147 GLU H H 1 7.906 0.00 . 1 . . . . . 163 GLU HN . 28139 1 669 . 1 . 1 147 147 GLU C C 13 179.658 0.00 . 1 . . . . . 163 GLU C . 28139 1 670 . 1 . 1 147 147 GLU CA C 13 57.429 0.03 . 1 . . . . . 163 GLU CA . 28139 1 671 . 1 . 1 147 147 GLU CB C 13 28.860 0.04 . 1 . . . . . 163 GLU CB . 28139 1 672 . 1 . 1 147 147 GLU N N 15 116.227 0.01 . 1 . . . . . 163 GLU N . 28139 1 673 . 1 . 1 148 148 ARG H H 1 7.211 0.00 . 1 . . . . . 164 ARG HN . 28139 1 674 . 1 . 1 148 148 ARG C C 13 178.120 0.00 . 1 . . . . . 164 ARG C . 28139 1 675 . 1 . 1 148 148 ARG CA C 13 56.065 0.05 . 1 . . . . . 164 ARG CA . 28139 1 676 . 1 . 1 148 148 ARG CB C 13 27.162 0.02 . 1 . . . . . 164 ARG CB . 28139 1 677 . 1 . 1 148 148 ARG N N 15 120.973 0.01 . 1 . . . . . 164 ARG N . 28139 1 678 . 1 . 1 149 149 ALA H H 1 7.083 0.00 . 1 . . . . . 165 ALA HN . 28139 1 679 . 1 . 1 149 149 ALA C C 13 179.771 0.00 . 1 . . . . . 165 ALA C . 28139 1 680 . 1 . 1 149 149 ALA CA C 13 53.821 0.01 . 1 . . . . . 165 ALA CA . 28139 1 681 . 1 . 1 149 149 ALA CB C 13 17.635 0.04 . 1 . . . . . 165 ALA CB . 28139 1 682 . 1 . 1 149 149 ALA N N 15 119.733 0.00 . 1 . . . . . 165 ALA N . 28139 1 683 . 1 . 1 150 150 TYR H H 1 7.769 0.00 . 1 . . . . . 166 TYR HN . 28139 1 684 . 1 . 1 150 150 TYR C C 13 179.262 0.01 . 1 . . . . . 166 TYR C . 28139 1 685 . 1 . 1 150 150 TYR CA C 13 57.080 0.03 . 1 . . . . . 166 TYR CA . 28139 1 686 . 1 . 1 150 150 TYR CB C 13 35.254 0.01 . 1 . . . . . 166 TYR CB . 28139 1 687 . 1 . 1 150 150 TYR N N 15 117.207 0.00 . 1 . . . . . 166 TYR N . 28139 1 688 . 1 . 1 151 151 GLU H H 1 7.468 0.00 . 1 . . . . . 167 GLU HN . 28139 1 689 . 1 . 1 151 151 GLU C C 13 178.585 0.00 . 1 . . . . . 167 GLU C . 28139 1 690 . 1 . 1 151 151 GLU CA C 13 58.836 0.02 . 1 . . . . . 167 GLU CA . 28139 1 691 . 1 . 1 151 151 GLU CB C 13 28.724 0.05 . 1 . . . . . 167 GLU CB . 28139 1 692 . 1 . 1 151 151 GLU N N 15 116.778 0.00 . 1 . . . . . 167 GLU N . 28139 1 693 . 1 . 1 152 152 TYR H H 1 6.799 0.00 . 1 . . . . . 168 TYR HN . 28139 1 694 . 1 . 1 152 152 TYR C C 13 179.309 0.00 . 1 . . . . . 168 TYR C . 28139 1 695 . 1 . 1 152 152 TYR CA C 13 61.145 0.02 . 1 . . . . . 168 TYR CA . 28139 1 696 . 1 . 1 152 152 TYR CB C 13 37.446 0.00 . 1 . . . . . 168 TYR CB . 28139 1 697 . 1 . 1 152 152 TYR N N 15 121.132 0.00 . 1 . . . . . 168 TYR N . 28139 1 698 . 1 . 1 153 153 MET H H 1 8.539 0.00 . 1 . . . . . 169 MET HN . 28139 1 699 . 1 . 1 153 153 MET C C 13 178.352 0.00 . 1 . . . . . 169 MET C . 28139 1 700 . 1 . 1 153 153 MET CA C 13 60.105 0.02 . 1 . . . . . 169 MET CA . 28139 1 701 . 1 . 1 153 153 MET CB C 13 31.486 0.00 . 1 . . . . . 169 MET CB . 28139 1 702 . 1 . 1 153 153 MET N N 15 120.532 0.00 . 1 . . . . . 169 MET N . 28139 1 703 . 1 . 1 154 154 ARG H H 1 8.222 0.00 . 1 . . . . . 170 ARG HN . 28139 1 704 . 1 . 1 154 154 ARG C C 13 179.984 0.01 . 1 . . . . . 170 ARG C . 28139 1 705 . 1 . 1 154 154 ARG CA C 13 58.775 0.09 . 1 . . . . . 170 ARG CA . 28139 1 706 . 1 . 1 154 154 ARG CB C 13 28.995 0.05 . 1 . . . . . 170 ARG CB . 28139 1 707 . 1 . 1 154 154 ARG N N 15 118.156 0.00 . 1 . . . . . 170 ARG N . 28139 1 708 . 1 . 1 155 155 GLU H H 1 7.683 0.00 . 1 . . . . . 171 GLU HN . 28139 1 709 . 1 . 1 155 155 GLU C C 13 177.308 0.00 . 1 . . . . . 171 GLU C . 28139 1 710 . 1 . 1 155 155 GLU CA C 13 57.939 0.07 . 1 . . . . . 171 GLU CA . 28139 1 711 . 1 . 1 155 155 GLU CB C 13 28.928 0.01 . 1 . . . . . 171 GLU CB . 28139 1 712 . 1 . 1 155 155 GLU N N 15 118.217 0.00 . 1 . . . . . 171 GLU N . 28139 1 713 . 1 . 1 156 156 ASN H H 1 7.244 0.00 . 1 . . . . . 172 ASN HN . 28139 1 714 . 1 . 1 156 156 ASN C C 13 174.115 0.02 . 1 . . . . . 172 ASN C . 28139 1 715 . 1 . 1 156 156 ASN CA C 13 53.327 0.03 . 1 . . . . . 172 ASN CA . 28139 1 716 . 1 . 1 156 156 ASN CB C 13 39.582 0.01 . 1 . . . . . 172 ASN CB . 28139 1 717 . 1 . 1 156 156 ASN N N 15 113.842 0.02 . 1 . . . . . 172 ASN N . 28139 1 718 . 1 . 1 157 157 GLY H H 1 7.477 0.00 . 1 . . . . . 173 GLY HN . 28139 1 719 . 1 . 1 157 157 GLY C C 13 173.935 0.01 . 1 . . . . . 173 GLY C . 28139 1 720 . 1 . 1 157 157 GLY CA C 13 46.910 0.02 . 1 . . . . . 173 GLY CA . 28139 1 721 . 1 . 1 157 157 GLY N N 15 109.778 0.00 . 1 . . . . . 173 GLY N . 28139 1 722 . 1 . 1 158 158 ILE H H 1 8.349 0.00 . 1 . . . . . 174 ILE HN . 28139 1 723 . 1 . 1 158 158 ILE C C 13 174.611 0.01 . 1 . . . . . 174 ILE C . 28139 1 724 . 1 . 1 158 158 ILE CA C 13 60.601 0.05 . 1 . . . . . 174 ILE CA . 28139 1 725 . 1 . 1 158 158 ILE CB C 13 38.203 0.01 . 1 . . . . . 174 ILE CB . 28139 1 726 . 1 . 1 158 158 ILE N N 15 120.998 0.00 . 1 . . . . . 174 ILE N . 28139 1 727 . 1 . 1 159 159 ASN H H 1 9.263 0.00 . 1 . . . . . 175 ASN HN . 28139 1 728 . 1 . 1 159 159 ASN C C 13 174.293 0.01 . 1 . . . . . 175 ASN C . 28139 1 729 . 1 . 1 159 159 ASN CA C 13 54.113 0.02 . 1 . . . . . 175 ASN CA . 28139 1 730 . 1 . 1 159 159 ASN CB C 13 40.817 0.05 . 1 . . . . . 175 ASN CB . 28139 1 731 . 1 . 1 159 159 ASN N N 15 124.858 0.00 . 1 . . . . . 175 ASN N . 28139 1 732 . 1 . 1 160 160 VAL H H 1 7.768 0.00 . 1 . . . . . 176 VAL HN . 28139 1 733 . 1 . 1 160 160 VAL C C 13 172.205 0.01 . 1 . . . . . 176 VAL C . 28139 1 734 . 1 . 1 160 160 VAL CA C 13 60.944 0.05 . 1 . . . . . 176 VAL CA . 28139 1 735 . 1 . 1 160 160 VAL CB C 13 33.356 0.03 . 1 . . . . . 176 VAL CB . 28139 1 736 . 1 . 1 160 160 VAL N N 15 119.895 0.05 . 1 . . . . . 176 VAL N . 28139 1 737 . 1 . 1 161 161 TYR H H 1 8.782 0.00 . 1 . . . . . 177 TYR HN . 28139 1 738 . 1 . 1 161 161 TYR C C 13 174.135 0.00 . 1 . . . . . 177 TYR C . 28139 1 739 . 1 . 1 161 161 TYR CA C 13 52.561 0.03 . 1 . . . . . 177 TYR CA . 28139 1 740 . 1 . 1 161 161 TYR CB C 13 39.598 0.03 . 1 . . . . . 177 TYR CB . 28139 1 741 . 1 . 1 161 161 TYR N N 15 131.664 0.00 . 1 . . . . . 177 TYR N . 28139 1 742 . 1 . 1 162 162 HIS H H 1 10.027 0.00 . 1 . . . . . 178 HIS HN . 28139 1 743 . 1 . 1 162 162 HIS C C 13 173.300 0.01 . 1 . . . . . 178 HIS C . 28139 1 744 . 1 . 1 162 162 HIS CA C 13 54.992 0.06 . 1 . . . . . 178 HIS CA . 28139 1 745 . 1 . 1 162 162 HIS CB C 13 31.832 0.02 . 1 . . . . . 178 HIS CB . 28139 1 746 . 1 . 1 162 162 HIS N N 15 128.369 0.00 . 1 . . . . . 178 HIS N . 28139 1 747 . 1 . 1 163 163 VAL H H 1 9.090 0.00 . 1 . . . . . 179 VAL HN . 28139 1 748 . 1 . 1 163 163 VAL C C 13 174.174 0.01 . 1 . . . . . 179 VAL C . 28139 1 749 . 1 . 1 163 163 VAL CA C 13 61.343 0.01 . 1 . . . . . 179 VAL CA . 28139 1 750 . 1 . 1 163 163 VAL CB C 13 35.512 0.08 . 1 . . . . . 179 VAL CB . 28139 1 751 . 1 . 1 163 163 VAL N N 15 125.941 0.00 . 1 . . . . . 179 VAL N . 28139 1 752 . 1 . 1 164 164 LEU H H 1 9.379 0.00 . 1 . . . . . 180 LEU HN . 28139 1 753 . 1 . 1 164 164 LEU C C 13 175.271 0.00 . 1 . . . . . 180 LEU C . 28139 1 754 . 1 . 1 164 164 LEU CA C 13 56.183 0.04 . 1 . . . . . 180 LEU CA . 28139 1 755 . 1 . 1 164 164 LEU CB C 13 40.196 0.00 . 1 . . . . . 180 LEU CB . 28139 1 756 . 1 . 1 164 164 LEU N N 15 132.869 0.00 . 1 . . . . . 180 LEU N . 28139 1 757 . 1 . 1 165 165 CYS H H 1 8.846 0.00 . 1 . . . . . 181 CYS HN . 28139 1 758 . 1 . 1 165 165 CYS CA C 13 59.731 0.00 . 1 . . . . . 181 CYS CA . 28139 1 759 . 1 . 1 165 165 CYS N N 15 124.686 0.07 . 1 . . . . . 181 CYS N . 28139 1 760 . 1 . 1 166 166 SER C C 13 171.193 0.00 . 1 . . . . . 182 SER C . 28139 1 761 . 1 . 1 166 166 SER CA C 13 57.740 0.00 . 1 . . . . . 182 SER CA . 28139 1 762 . 1 . 1 167 167 SER H H 1 6.662 0.00 . 1 . . . . . 183 SER HN . 28139 1 763 . 1 . 1 167 167 SER N N 15 109.878 0.00 . 1 . . . . . 183 SER N . 28139 1 764 . 1 . 1 168 168 HIS C C 13 177.045 0.00 . 1 . . . . . 184 HIS C . 28139 1 765 . 1 . 1 168 168 HIS CA C 13 59.570 0.01 . 1 . . . . . 184 HIS CA . 28139 1 766 . 1 . 1 169 169 TYR H H 1 7.444 0.00 . 1 . . . . . 185 TYR HN . 28139 1 767 . 1 . 1 169 169 TYR C C 13 178.229 0.00 . 1 . . . . . 185 TYR C . 28139 1 768 . 1 . 1 169 169 TYR CA C 13 58.133 0.07 . 1 . . . . . 185 TYR CA . 28139 1 769 . 1 . 1 169 169 TYR N N 15 114.765 0.00 . 1 . . . . . 185 TYR N . 28139 1 770 . 1 . 1 170 170 SER H H 1 7.360 0.00 . 1 . . . . . 186 SER HN . 28139 1 771 . 1 . 1 170 170 SER C C 13 175.254 0.00 . 1 . . . . . 186 SER C . 28139 1 772 . 1 . 1 170 170 SER CA C 13 60.784 0.04 . 1 . . . . . 186 SER CA . 28139 1 773 . 1 . 1 170 170 SER CB C 13 69.290 0.00 . 1 . . . . . 186 SER CB . 28139 1 774 . 1 . 1 170 170 SER N N 15 112.230 0.01 . 1 . . . . . 186 SER N . 28139 1 775 . 1 . 1 171 171 ALA H H 1 7.695 0.00 . 1 . . . . . 187 ALA HN . 28139 1 776 . 1 . 1 171 171 ALA C C 13 179.606 0.01 . 1 . . . . . 187 ALA C . 28139 1 777 . 1 . 1 171 171 ALA CA C 13 55.839 0.04 . 1 . . . . . 187 ALA CA . 28139 1 778 . 1 . 1 171 171 ALA CB C 13 16.452 0.08 . 1 . . . . . 187 ALA CB . 28139 1 779 . 1 . 1 171 171 ALA N N 15 126.634 0.00 . 1 . . . . . 187 ALA N . 28139 1 780 . 1 . 1 172 172 ARG H H 1 7.647 0.00 . 1 . . . . . 188 ARG HN . 28139 1 781 . 1 . 1 172 172 ARG C C 13 178.745 0.00 . 1 . . . . . 188 ARG C . 28139 1 782 . 1 . 1 172 172 ARG CA C 13 57.166 0.00 . 1 . . . . . 188 ARG CA . 28139 1 783 . 1 . 1 172 172 ARG CB C 13 27.715 0.08 . 1 . . . . . 188 ARG CB . 28139 1 784 . 1 . 1 172 172 ARG N N 15 117.215 0.01 . 1 . . . . . 188 ARG N . 28139 1 785 . 1 . 1 173 173 VAL H H 1 7.260 0.00 . 1 . . . . . 189 VAL HN . 28139 1 786 . 1 . 1 173 173 VAL C C 13 175.282 0.00 . 1 . . . . . 189 VAL C . 28139 1 787 . 1 . 1 173 173 VAL CA C 13 66.037 0.02 . 1 . . . . . 189 VAL CA . 28139 1 788 . 1 . 1 173 173 VAL CB C 13 31.069 0.00 . 1 . . . . . 189 VAL CB . 28139 1 789 . 1 . 1 173 173 VAL N N 15 119.452 0.00 . 1 . . . . . 189 VAL N . 28139 1 790 . 1 . 1 174 174 MET H H 1 7.225 0.00 . 1 . . . . . 190 MET HN . 28139 1 791 . 1 . 1 174 174 MET C C 13 173.813 0.00 . 1 . . . . . 190 MET C . 28139 1 792 . 1 . 1 174 174 MET CA C 13 55.337 0.00 . 1 . . . . . 190 MET CA . 28139 1 793 . 1 . 1 174 174 MET N N 15 114.381 0.00 . 1 . . . . . 190 MET N . 28139 1 794 . 1 . 1 176 176 LYS C C 13 178.652 0.00 . 1 . . . . . 192 LYS C . 28139 1 795 . 1 . 1 176 176 LYS CA C 13 59.778 0.00 . 1 . . . . . 192 LYS CA . 28139 1 796 . 1 . 1 177 177 LEU H H 1 7.265 0.00 . 1 . . . . . 193 LEU HN . 28139 1 797 . 1 . 1 177 177 LEU C C 13 177.790 0.00 . 1 . . . . . 193 LEU C . 28139 1 798 . 1 . 1 177 177 LEU CA C 13 54.512 0.02 . 1 . . . . . 193 LEU CA . 28139 1 799 . 1 . 1 177 177 LEU CB C 13 42.224 0.06 . 1 . . . . . 193 LEU CB . 28139 1 800 . 1 . 1 177 177 LEU N N 15 118.154 0.00 . 1 . . . . . 193 LEU N . 28139 1 801 . 1 . 1 178 178 GLY H H 1 8.130 0.00 . 1 . . . . . 194 GLY HN . 28139 1 802 . 1 . 1 178 178 GLY C C 13 176.200 0.00 . 1 . . . . . 194 GLY C . 28139 1 803 . 1 . 1 178 178 GLY CA C 13 45.498 0.07 . 1 . . . . . 194 GLY CA . 28139 1 804 . 1 . 1 178 178 GLY N N 15 107.579 0.00 . 1 . . . . . 194 GLY N . 28139 1 805 . 1 . 1 179 179 PHE H H 1 8.451 0.00 . 1 . . . . . 195 PHE HN . 28139 1 806 . 1 . 1 179 179 PHE C C 13 175.061 0.00 . 1 . . . . . 195 PHE C . 28139 1 807 . 1 . 1 179 179 PHE CA C 13 57.910 0.04 . 1 . . . . . 195 PHE CA . 28139 1 808 . 1 . 1 179 179 PHE CB C 13 39.405 0.01 . 1 . . . . . 195 PHE CB . 28139 1 809 . 1 . 1 179 179 PHE N N 15 121.676 0.00 . 1 . . . . . 195 PHE N . 28139 1 810 . 1 . 1 180 180 HIS H H 1 9.276 0.00 . 1 . . . . . 196 HIS HN . 28139 1 811 . 1 . 1 180 180 HIS C C 13 173.553 0.00 . 1 . . . . . 196 HIS C . 28139 1 812 . 1 . 1 180 180 HIS CA C 13 53.398 0.07 . 1 . . . . . 196 HIS CA . 28139 1 813 . 1 . 1 180 180 HIS CB C 13 30.936 0.01 . 1 . . . . . 196 HIS CB . 28139 1 814 . 1 . 1 180 180 HIS N N 15 116.069 0.00 . 1 . . . . . 196 HIS N . 28139 1 815 . 1 . 1 181 181 GLU H H 1 8.932 0.00 . 1 . . . . . 197 GLU HN . 28139 1 816 . 1 . 1 181 181 GLU C C 13 177.506 0.01 . 1 . . . . . 197 GLU C . 28139 1 817 . 1 . 1 181 181 GLU CA C 13 56.472 0.02 . 1 . . . . . 197 GLU CA . 28139 1 818 . 1 . 1 181 181 GLU CB C 13 30.617 0.03 . 1 . . . . . 197 GLU CB . 28139 1 819 . 1 . 1 181 181 GLU N N 15 125.243 0.00 . 1 . . . . . 197 GLU N . 28139 1 820 . 1 . 1 182 182 VAL H H 1 9.009 0.00 . 1 . . . . . 198 VAL HN . 28139 1 821 . 1 . 1 182 182 VAL C C 13 174.567 0.01 . 1 . . . . . 198 VAL C . 28139 1 822 . 1 . 1 182 182 VAL CA C 13 60.462 0.03 . 1 . . . . . 198 VAL CA . 28139 1 823 . 1 . 1 182 182 VAL CB C 13 31.997 0.03 . 1 . . . . . 198 VAL CB . 28139 1 824 . 1 . 1 182 182 VAL N N 15 119.592 0.01 . 1 . . . . . 198 VAL N . 28139 1 825 . 1 . 1 183 183 PHE H H 1 7.233 0.00 . 1 . . . . . 199 PHE HN . 28139 1 826 . 1 . 1 183 183 PHE C C 13 171.936 0.00 . 1 . . . . . 199 PHE C . 28139 1 827 . 1 . 1 183 183 PHE CA C 13 58.148 0.08 . 1 . . . . . 199 PHE CA . 28139 1 828 . 1 . 1 183 183 PHE CB C 13 40.295 0.02 . 1 . . . . . 199 PHE CB . 28139 1 829 . 1 . 1 183 183 PHE N N 15 120.005 0.00 . 1 . . . . . 199 PHE N . 28139 1 830 . 1 . 1 184 184 ARG H H 1 6.874 0.00 . 1 . . . . . 200 ARG HN . 28139 1 831 . 1 . 1 184 184 ARG C C 13 172.689 0.02 . 1 . . . . . 200 ARG C . 28139 1 832 . 1 . 1 184 184 ARG CA C 13 53.908 0.03 . 1 . . . . . 200 ARG CA . 28139 1 833 . 1 . 1 184 184 ARG CB C 13 32.369 0.02 . 1 . . . . . 200 ARG CB . 28139 1 834 . 1 . 1 184 184 ARG N N 15 125.343 0.00 . 1 . . . . . 200 ARG N . 28139 1 835 . 1 . 1 185 185 MET H H 1 7.954 0.00 . 1 . . . . . 201 MET HN . 28139 1 836 . 1 . 1 185 185 MET C C 13 174.351 0.01 . 1 . . . . . 201 MET C . 28139 1 837 . 1 . 1 185 185 MET CA C 13 54.154 0.01 . 1 . . . . . 201 MET CA . 28139 1 838 . 1 . 1 185 185 MET CB C 13 35.576 0.00 . 1 . . . . . 201 MET CB . 28139 1 839 . 1 . 1 185 185 MET N N 15 120.610 0.00 . 1 . . . . . 201 MET N . 28139 1 840 . 1 . 1 186 186 GLN H H 1 9.328 0.00 . 1 . . . . . 202 GLN HN . 28139 1 841 . 1 . 1 186 186 GLN C C 13 178.285 0.00 . 1 . . . . . 202 GLN C . 28139 1 842 . 1 . 1 186 186 GLN CA C 13 55.089 0.04 . 1 . . . . . 202 GLN CA . 28139 1 843 . 1 . 1 186 186 GLN CB C 13 27.980 0.01 . 1 . . . . . 202 GLN CB . 28139 1 844 . 1 . 1 186 186 GLN N N 15 126.628 0.00 . 1 . . . . . 202 GLN N . 28139 1 845 . 1 . 1 187 187 PHE H H 1 8.629 0.00 . 1 . . . . . 203 PHE HN . 28139 1 846 . 1 . 1 187 187 PHE C C 13 178.927 0.02 . 1 . . . . . 203 PHE C . 28139 1 847 . 1 . 1 187 187 PHE CA C 13 61.001 0.06 . 1 . . . . . 203 PHE CA . 28139 1 848 . 1 . 1 187 187 PHE CB C 13 36.537 0.05 . 1 . . . . . 203 PHE CB . 28139 1 849 . 1 . 1 187 187 PHE N N 15 124.192 0.00 . 1 . . . . . 203 PHE N . 28139 1 850 . 1 . 1 188 188 ALA H H 1 8.514 0.45 . 1 . . . . . 204 ALA HN . 28139 1 851 . 1 . 1 188 188 ALA C C 13 176.938 0.01 . 1 . . . . . 204 ALA C . 28139 1 852 . 1 . 1 188 188 ALA CA C 13 53.729 0.03 . 1 . . . . . 204 ALA CA . 28139 1 853 . 1 . 1 188 188 ALA CB C 13 17.714 0.00 . 1 . . . . . 204 ALA CB . 28139 1 854 . 1 . 1 188 188 ALA N N 15 119.956 0.20 . 1 . . . . . 204 ALA N . 28139 1 855 . 1 . 1 189 189 ASP H H 1 7.221 0.00 . 1 . . . . . 205 ASP HN . 28139 1 856 . 1 . 1 189 189 ASP C C 13 175.779 0.01 . 1 . . . . . 205 ASP C . 28139 1 857 . 1 . 1 189 189 ASP CA C 13 53.680 0.04 . 1 . . . . . 205 ASP CA . 28139 1 858 . 1 . 1 189 189 ASP CB C 13 41.383 0.00 . 1 . . . . . 205 ASP CB . 28139 1 859 . 1 . 1 189 189 ASP N N 15 112.507 0.00 . 1 . . . . . 205 ASP N . 28139 1 860 . 1 . 1 190 190 TYR H H 1 7.607 0.00 . 1 . . . . . 206 TYR HN . 28139 1 861 . 1 . 1 190 190 TYR C C 13 173.187 0.02 . 1 . . . . . 206 TYR C . 28139 1 862 . 1 . 1 190 190 TYR CA C 13 56.950 0.01 . 1 . . . . . 206 TYR CA . 28139 1 863 . 1 . 1 190 190 TYR CB C 13 35.600 0.02 . 1 . . . . . 206 TYR CB . 28139 1 864 . 1 . 1 190 190 TYR N N 15 123.976 0.00 . 1 . . . . . 206 TYR N . 28139 1 865 . 1 . 1 191 191 LYS H H 1 8.319 0.00 . 1 . . . . . 207 LYS HN . 28139 1 866 . 1 . 1 191 191 LYS C C 13 174.478 0.00 . 1 . . . . . 207 LYS C . 28139 1 867 . 1 . 1 191 191 LYS CA C 13 52.300 0.00 . 1 . . . . . 207 LYS CA . 28139 1 868 . 1 . 1 191 191 LYS CB C 13 32.583 0.00 . 1 . . . . . 207 LYS CB . 28139 1 869 . 1 . 1 191 191 LYS N N 15 126.220 0.00 . 1 . . . . . 207 LYS N . 28139 1 870 . 1 . 1 192 192 PRO C C 13 178.180 0.00 . 1 . . . . . 208 PRO C . 28139 1 871 . 1 . 1 192 192 PRO CA C 13 64.692 0.00 . 1 . . . . . 208 PRO CA . 28139 1 872 . 1 . 1 192 192 PRO CB C 13 30.068 0.01 . 1 . . . . . 208 PRO CB . 28139 1 873 . 1 . 1 193 193 GLN H H 1 8.846 0.00 . 1 . . . . . 209 GLN HN . 28139 1 874 . 1 . 1 193 193 GLN C C 13 176.453 0.02 . 1 . . . . . 209 GLN C . 28139 1 875 . 1 . 1 193 193 GLN CA C 13 54.503 0.06 . 1 . . . . . 209 GLN CA . 28139 1 876 . 1 . 1 193 193 GLN CB C 13 27.185 0.00 . 1 . . . . . 209 GLN CB . 28139 1 877 . 1 . 1 193 193 GLN N N 15 117.193 0.00 . 1 . . . . . 209 GLN N . 28139 1 878 . 1 . 1 194 194 GLY H H 1 7.457 0.00 . 1 . . . . . 210 GLY HN . 28139 1 879 . 1 . 1 194 194 GLY C C 13 173.152 0.03 . 1 . . . . . 210 GLY C . 28139 1 880 . 1 . 1 194 194 GLY CA C 13 45.058 0.03 . 1 . . . . . 210 GLY CA . 28139 1 881 . 1 . 1 194 194 GLY N N 15 106.424 0.00 . 1 . . . . . 210 GLY N . 28139 1 882 . 1 . 1 195 195 GLU H H 1 7.239 0.00 . 1 . . . . . 211 GLU HN . 28139 1 883 . 1 . 1 195 195 GLU C C 13 175.777 0.01 . 1 . . . . . 211 GLU C . 28139 1 884 . 1 . 1 195 195 GLU CA C 13 53.340 0.02 . 1 . . . . . 211 GLU CA . 28139 1 885 . 1 . 1 195 195 GLU CB C 13 31.933 0.08 . 1 . . . . . 211 GLU CB . 28139 1 886 . 1 . 1 195 195 GLU N N 15 118.576 0.00 . 1 . . . . . 211 GLU N . 28139 1 887 . 1 . 1 196 196 VAL H H 1 8.778 0.00 . 1 . . . . . 212 VAL HN . 28139 1 888 . 1 . 1 196 196 VAL C C 13 175.954 0.01 . 1 . . . . . 212 VAL C . 28139 1 889 . 1 . 1 196 196 VAL CA C 13 64.044 0.02 . 1 . . . . . 212 VAL CA . 28139 1 890 . 1 . 1 196 196 VAL CB C 13 31.043 0.05 . 1 . . . . . 212 VAL CB . 28139 1 891 . 1 . 1 196 196 VAL N N 15 124.859 0.01 . 1 . . . . . 212 VAL N . 28139 1 892 . 1 . 1 197 197 VAL H H 1 7.476 0.00 . 1 . . . . . 213 VAL HN . 28139 1 893 . 1 . 1 197 197 VAL C C 13 175.076 0.00 . 1 . . . . . 213 VAL C . 28139 1 894 . 1 . 1 197 197 VAL CA C 13 63.671 0.01 . 1 . . . . . 213 VAL CA . 28139 1 895 . 1 . 1 197 197 VAL CB C 13 33.535 0.01 . 1 . . . . . 213 VAL CB . 28139 1 896 . 1 . 1 197 197 VAL N N 15 127.985 0.00 . 1 . . . . . 213 VAL N . 28139 1 897 . 1 . 1 198 198 PHE H H 1 8.884 0.00 . 1 . . . . . 214 PHE HN . 28139 1 898 . 1 . 1 198 198 PHE C C 13 173.671 0.00 . 1 . . . . . 214 PHE C . 28139 1 899 . 1 . 1 198 198 PHE CA C 13 56.600 0.00 . 1 . . . . . 214 PHE CA . 28139 1 900 . 1 . 1 198 198 PHE CB C 13 41.406 0.00 . 1 . . . . . 214 PHE CB . 28139 1 901 . 1 . 1 198 198 PHE N N 15 116.697 0.00 . 1 . . . . . 214 PHE N . 28139 1 902 . 1 . 1 200 200 PRO C C 13 174.856 0.00 . 1 . . . . . 216 PRO C . 28139 1 903 . 1 . 1 200 200 PRO CA C 13 62.199 0.00 . 1 . . . . . 216 PRO CA . 28139 1 904 . 1 . 1 200 200 PRO CB C 13 31.562 0.01 . 1 . . . . . 216 PRO CB . 28139 1 905 . 1 . 1 201 201 ALA H H 1 7.991 0.00 . 1 . . . . . 217 ALA HN . 28139 1 906 . 1 . 1 201 201 ALA C C 13 176.702 0.02 . 1 . . . . . 217 ALA C . 28139 1 907 . 1 . 1 201 201 ALA CA C 13 51.662 0.02 . 1 . . . . . 217 ALA CA . 28139 1 908 . 1 . 1 201 201 ALA CB C 13 18.493 0.01 . 1 . . . . . 217 ALA CB . 28139 1 909 . 1 . 1 201 201 ALA N N 15 123.207 0.00 . 1 . . . . . 217 ALA N . 28139 1 910 . 1 . 1 202 202 ALA H H 1 8.156 0.00 . 1 . . . . . 218 ALA HN . 28139 1 911 . 1 . 1 202 202 ALA C C 13 174.523 0.00 . 1 . . . . . 218 ALA C . 28139 1 912 . 1 . 1 202 202 ALA CA C 13 51.088 0.00 . 1 . . . . . 218 ALA CA . 28139 1 913 . 1 . 1 202 202 ALA CB C 13 15.974 0.00 . 1 . . . . . 218 ALA CB . 28139 1 914 . 1 . 1 202 202 ALA N N 15 122.547 0.00 . 1 . . . . . 218 ALA N . 28139 1 915 . 1 . 1 203 203 PRO C C 13 174.172 0.00 . 1 . . . . . 219 PRO C . 28139 1 916 . 1 . 1 203 203 PRO CA C 13 62.925 0.00 . 1 . . . . . 219 PRO CA . 28139 1 917 . 1 . 1 203 203 PRO CB C 13 31.660 0.01 . 1 . . . . . 219 PRO CB . 28139 1 918 . 1 . 1 204 204 HIS H H 1 8.269 0.00 . 1 . . . . . 220 HIS HN . 28139 1 919 . 1 . 1 204 204 HIS C C 13 175.652 0.01 . 1 . . . . . 220 HIS C . 28139 1 920 . 1 . 1 204 204 HIS CA C 13 55.832 0.04 . 1 . . . . . 220 HIS CA . 28139 1 921 . 1 . 1 204 204 HIS CB C 13 28.211 0.04 . 1 . . . . . 220 HIS CB . 28139 1 922 . 1 . 1 204 204 HIS N N 15 127.034 0.00 . 1 . . . . . 220 HIS N . 28139 1 923 . 1 . 1 205 205 VAL H H 1 8.557 0.00 . 1 . . . . . 221 VAL HN . 28139 1 924 . 1 . 1 205 205 VAL C C 13 176.753 0.02 . 1 . . . . . 221 VAL C . 28139 1 925 . 1 . 1 205 205 VAL CA C 13 61.821 0.04 . 1 . . . . . 221 VAL CA . 28139 1 926 . 1 . 1 205 205 VAL CB C 13 32.849 0.01 . 1 . . . . . 221 VAL CB . 28139 1 927 . 1 . 1 205 205 VAL N N 15 119.072 0.00 . 1 . . . . . 221 VAL N . 28139 1 928 . 1 . 1 206 206 GLY H H 1 7.682 0.00 . 1 . . . . . 222 GLY HN . 28139 1 929 . 1 . 1 206 206 GLY CA C 13 45.176 0.05 . 1 . . . . . 222 GLY CA . 28139 1 930 . 1 . 1 206 206 GLY N N 15 113.083 0.00 . 1 . . . . . 222 GLY N . 28139 1 931 . 1 . 1 207 207 ILE H H 1 7.886 0.00 . 1 . . . . . 223 ILE HN . 28139 1 932 . 1 . 1 207 207 ILE C C 13 176.184 0.00 . 1 . . . . . 223 ILE C . 28139 1 933 . 1 . 1 207 207 ILE CA C 13 56.754 0.06 . 1 . . . . . 223 ILE CA . 28139 1 934 . 1 . 1 207 207 ILE CB C 13 38.081 0.00 . 1 . . . . . 223 ILE CB . 28139 1 935 . 1 . 1 207 207 ILE N N 15 115.746 0.00 . 1 . . . . . 223 ILE N . 28139 1 936 . 1 . 1 208 208 GLN H H 1 8.181 0.00 . 1 . . . . . 224 GLN HN . 28139 1 937 . 1 . 1 208 208 GLN C C 13 174.623 0.00 . 1 . . . . . 224 GLN C . 28139 1 938 . 1 . 1 208 208 GLN CA C 13 54.319 0.00 . 1 . . . . . 224 GLN CA . 28139 1 939 . 1 . 1 208 208 GLN CB C 13 33.004 0.02 . 1 . . . . . 224 GLN CB . 28139 1 940 . 1 . 1 208 208 GLN N N 15 123.640 0.00 . 1 . . . . . 224 GLN N . 28139 1 941 . 1 . 1 209 209 VAL H H 1 9.142 0.00 . 1 . . . . . 225 VAL HN . 28139 1 942 . 1 . 1 209 209 VAL C C 13 174.224 0.01 . 1 . . . . . 225 VAL C . 28139 1 943 . 1 . 1 209 209 VAL CA C 13 62.267 0.01 . 1 . . . . . 225 VAL CA . 28139 1 944 . 1 . 1 209 209 VAL CB C 13 30.258 0.02 . 1 . . . . . 225 VAL CB . 28139 1 945 . 1 . 1 209 209 VAL N N 15 125.838 0.00 . 1 . . . . . 225 VAL N . 28139 1 946 . 1 . 1 210 210 MET H H 1 8.794 0.11 . 1 . . . . . 226 MET HN . 28139 1 947 . 1 . 1 210 210 MET C C 13 174.624 0.01 . 1 . . . . . 226 MET C . 28139 1 948 . 1 . 1 210 210 MET CA C 13 51.559 0.02 . 1 . . . . . 226 MET CA . 28139 1 949 . 1 . 1 210 210 MET CB C 13 32.378 0.03 . 1 . . . . . 226 MET CB . 28139 1 950 . 1 . 1 210 210 MET N N 15 127.509 0.53 . 1 . . . . . 226 MET N . 28139 1 951 . 1 . 1 211 211 ALA H H 1 9.273 0.00 . 1 . . . . . 227 ALA HN . 28139 1 952 . 1 . 1 211 211 ALA C C 13 175.359 0.01 . 1 . . . . . 227 ALA C . 28139 1 953 . 1 . 1 211 211 ALA CA C 13 50.130 0.04 . 1 . . . . . 227 ALA CA . 28139 1 954 . 1 . 1 211 211 ALA CB C 13 22.196 0.02 . 1 . . . . . 227 ALA CB . 28139 1 955 . 1 . 1 211 211 ALA N N 15 123.323 0.00 . 1 . . . . . 227 ALA N . 28139 1 956 . 1 . 1 212 212 LYS H H 1 8.430 0.00 . 1 . . . . . 228 LYS HN . 28139 1 957 . 1 . 1 212 212 LYS C C 13 174.274 0.00 . 1 . . . . . 228 LYS C . 28139 1 958 . 1 . 1 212 212 LYS CA C 13 53.780 0.02 . 1 . . . . . 228 LYS CA . 28139 1 959 . 1 . 1 212 212 LYS CB C 13 33.520 0.01 . 1 . . . . . 228 LYS CB . 28139 1 960 . 1 . 1 212 212 LYS N N 15 122.357 0.00 . 1 . . . . . 228 LYS N . 28139 1 961 . 1 . 1 213 213 GLU H H 1 8.127 0.01 . 1 . . . . . 229 GLU HN . 28139 1 962 . 1 . 1 213 213 GLU C C 13 176.064 0.02 . 1 . . . . . 229 GLU C . 28139 1 963 . 1 . 1 213 213 GLU CA C 13 54.293 0.05 . 1 . . . . . 229 GLU CA . 28139 1 964 . 1 . 1 213 213 GLU CB C 13 28.664 0.04 . 1 . . . . . 229 GLU CB . 28139 1 965 . 1 . 1 213 213 GLU N N 15 125.639 0.00 . 1 . . . . . 229 GLU N . 28139 1 966 . 1 . 1 214 214 VAL H H 1 8.165 0.00 . 1 . . . . . 230 VAL HN . 28139 1 967 . 1 . 1 214 214 VAL C C 13 180.891 0.00 . 1 . . . . . 230 VAL C . 28139 1 968 . 1 . 1 214 214 VAL CA C 13 63.456 0.00 . 1 . . . . . 230 VAL CA . 28139 1 969 . 1 . 1 214 214 VAL CB C 13 32.074 0.00 . 1 . . . . . 230 VAL CB . 28139 1 970 . 1 . 1 214 214 VAL N N 15 128.513 0.02 . 1 . . . . . 230 VAL N . 28139 1 stop_ save_