data_52731 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52731 _Entry.Title ; AtPmtA SAH-bound state at 25C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-28 _Entry.Accession_date 2024-11-28 _Entry.Last_release_date 2024-11-29 _Entry.Original_release_date 2024-11-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Hiroyuki Kumeta . . . . 52731 2 Yasunori Watanabe . . . . 52731 3 Seiya Watanabe . . . . 52731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 323 52731 '15N chemical shifts' 152 52731 '1H chemical shifts' 152 52731 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 . . 2025-09-05 . original BMRB . 52731 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52730 'apo state of AtPmtA deltaN25 at 10C' 52731 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52731 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40222548 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for phosphatidylcholine synthesis by bacterial phospholipid N-methyltransferases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 301 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 108507 _Citation.Page_last 108507 _Citation.Year 2025 _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 Hiroyuki Kumeta . . . . 52731 1 2 Yasunori Watanabe . . . . 52731 1 3 Seiya Watanabe . . . . 52731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52731 _Assembly.ID 1 _Assembly.Name 'AtPmtA deltaN25' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'AtPmtA deltaN25' 1 $entity_1 . . yes native no no . . . 52731 1 2 SAH 2 $entity_SAH . . no native no no . . . 52731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52731 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPQPKKVGAIVPTSSITAKK MASVINPHSGLPVLELGPGT GVITKAILARGIKPESLTAI EYSTDFYNQLLRSYPGVNFV NGDAFDLDATLGEHKGQMFD SVISAVPMLNFPMAARIKLL DELLKRVPHGRPVVQISYGP ISPIVAQPHLYHIRHFDFIV RNIPPAQLWTYTRA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 24 GLY . 52731 1 2 25 PRO . 52731 1 3 26 GLN . 52731 1 4 27 PRO . 52731 1 5 28 LYS . 52731 1 6 29 LYS . 52731 1 7 30 VAL . 52731 1 8 31 GLY . 52731 1 9 32 ALA . 52731 1 10 33 ILE . 52731 1 11 34 VAL . 52731 1 12 35 PRO . 52731 1 13 36 THR . 52731 1 14 37 SER . 52731 1 15 38 SER . 52731 1 16 39 ILE . 52731 1 17 40 THR . 52731 1 18 41 ALA . 52731 1 19 42 LYS . 52731 1 20 43 LYS . 52731 1 21 44 MET . 52731 1 22 45 ALA . 52731 1 23 46 SER . 52731 1 24 47 VAL . 52731 1 25 48 ILE . 52731 1 26 49 ASN . 52731 1 27 50 PRO . 52731 1 28 51 HIS . 52731 1 29 52 SER . 52731 1 30 53 GLY . 52731 1 31 54 LEU . 52731 1 32 55 PRO . 52731 1 33 56 VAL . 52731 1 34 57 LEU . 52731 1 35 58 GLU . 52731 1 36 59 LEU . 52731 1 37 60 GLY . 52731 1 38 61 PRO . 52731 1 39 62 GLY . 52731 1 40 63 THR . 52731 1 41 64 GLY . 52731 1 42 65 VAL . 52731 1 43 66 ILE . 52731 1 44 67 THR . 52731 1 45 68 LYS . 52731 1 46 69 ALA . 52731 1 47 70 ILE . 52731 1 48 71 LEU . 52731 1 49 72 ALA . 52731 1 50 73 ARG . 52731 1 51 74 GLY . 52731 1 52 75 ILE . 52731 1 53 76 LYS . 52731 1 54 77 PRO . 52731 1 55 78 GLU . 52731 1 56 79 SER . 52731 1 57 80 LEU . 52731 1 58 81 THR . 52731 1 59 82 ALA . 52731 1 60 83 ILE . 52731 1 61 84 GLU . 52731 1 62 85 TYR . 52731 1 63 86 SER . 52731 1 64 87 THR . 52731 1 65 88 ASP . 52731 1 66 89 PHE . 52731 1 67 90 TYR . 52731 1 68 91 ASN . 52731 1 69 92 GLN . 52731 1 70 93 LEU . 52731 1 71 94 LEU . 52731 1 72 95 ARG . 52731 1 73 96 SER . 52731 1 74 97 TYR . 52731 1 75 98 PRO . 52731 1 76 99 GLY . 52731 1 77 100 VAL . 52731 1 78 101 ASN . 52731 1 79 102 PHE . 52731 1 80 103 VAL . 52731 1 81 104 ASN . 52731 1 82 105 GLY . 52731 1 83 106 ASP . 52731 1 84 107 ALA . 52731 1 85 108 PHE . 52731 1 86 109 ASP . 52731 1 87 110 LEU . 52731 1 88 111 ASP . 52731 1 89 112 ALA . 52731 1 90 113 THR . 52731 1 91 114 LEU . 52731 1 92 115 GLY . 52731 1 93 116 GLU . 52731 1 94 117 HIS . 52731 1 95 118 LYS . 52731 1 96 119 GLY . 52731 1 97 120 GLN . 52731 1 98 121 MET . 52731 1 99 122 PHE . 52731 1 100 123 ASP . 52731 1 101 124 SER . 52731 1 102 125 VAL . 52731 1 103 126 ILE . 52731 1 104 127 SER . 52731 1 105 128 ALA . 52731 1 106 129 VAL . 52731 1 107 130 PRO . 52731 1 108 131 MET . 52731 1 109 132 LEU . 52731 1 110 133 ASN . 52731 1 111 134 PHE . 52731 1 112 135 PRO . 52731 1 113 136 MET . 52731 1 114 137 ALA . 52731 1 115 138 ALA . 52731 1 116 139 ARG . 52731 1 117 140 ILE . 52731 1 118 141 LYS . 52731 1 119 142 LEU . 52731 1 120 143 LEU . 52731 1 121 144 ASP . 52731 1 122 145 GLU . 52731 1 123 146 LEU . 52731 1 124 147 LEU . 52731 1 125 148 LYS . 52731 1 126 149 ARG . 52731 1 127 150 VAL . 52731 1 128 151 PRO . 52731 1 129 152 HIS . 52731 1 130 153 GLY . 52731 1 131 154 ARG . 52731 1 132 155 PRO . 52731 1 133 156 VAL . 52731 1 134 157 VAL . 52731 1 135 158 GLN . 52731 1 136 159 ILE . 52731 1 137 160 SER . 52731 1 138 161 TYR . 52731 1 139 162 GLY . 52731 1 140 163 PRO . 52731 1 141 164 ILE . 52731 1 142 165 SER . 52731 1 143 166 PRO . 52731 1 144 167 ILE . 52731 1 145 168 VAL . 52731 1 146 169 ALA . 52731 1 147 170 GLN . 52731 1 148 171 PRO . 52731 1 149 172 HIS . 52731 1 150 173 LEU . 52731 1 151 174 TYR . 52731 1 152 175 HIS . 52731 1 153 176 ILE . 52731 1 154 177 ARG . 52731 1 155 178 HIS . 52731 1 156 179 PHE . 52731 1 157 180 ASP . 52731 1 158 181 PHE . 52731 1 159 182 ILE . 52731 1 160 183 VAL . 52731 1 161 184 ARG . 52731 1 162 185 ASN . 52731 1 163 186 ILE . 52731 1 164 187 PRO . 52731 1 165 188 PRO . 52731 1 166 189 ALA . 52731 1 167 190 GLN . 52731 1 168 191 LEU . 52731 1 169 192 TRP . 52731 1 170 193 THR . 52731 1 171 194 TYR . 52731 1 172 195 THR . 52731 1 173 196 ARG . 52731 1 174 197 ALA . 52731 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 52731 1 . PRO 2 2 52731 1 . GLN 3 3 52731 1 . PRO 4 4 52731 1 . LYS 5 5 52731 1 . LYS 6 6 52731 1 . VAL 7 7 52731 1 . GLY 8 8 52731 1 . ALA 9 9 52731 1 . ILE 10 10 52731 1 . VAL 11 11 52731 1 . PRO 12 12 52731 1 . THR 13 13 52731 1 . SER 14 14 52731 1 . SER 15 15 52731 1 . ILE 16 16 52731 1 . THR 17 17 52731 1 . ALA 18 18 52731 1 . LYS 19 19 52731 1 . LYS 20 20 52731 1 . MET 21 21 52731 1 . ALA 22 22 52731 1 . SER 23 23 52731 1 . VAL 24 24 52731 1 . ILE 25 25 52731 1 . ASN 26 26 52731 1 . PRO 27 27 52731 1 . HIS 28 28 52731 1 . SER 29 29 52731 1 . GLY 30 30 52731 1 . LEU 31 31 52731 1 . PRO 32 32 52731 1 . VAL 33 33 52731 1 . LEU 34 34 52731 1 . GLU 35 35 52731 1 . LEU 36 36 52731 1 . GLY 37 37 52731 1 . PRO 38 38 52731 1 . GLY 39 39 52731 1 . THR 40 40 52731 1 . GLY 41 41 52731 1 . VAL 42 42 52731 1 . ILE 43 43 52731 1 . THR 44 44 52731 1 . LYS 45 45 52731 1 . ALA 46 46 52731 1 . ILE 47 47 52731 1 . LEU 48 48 52731 1 . ALA 49 49 52731 1 . ARG 50 50 52731 1 . GLY 51 51 52731 1 . ILE 52 52 52731 1 . LYS 53 53 52731 1 . PRO 54 54 52731 1 . GLU 55 55 52731 1 . SER 56 56 52731 1 . LEU 57 57 52731 1 . THR 58 58 52731 1 . ALA 59 59 52731 1 . ILE 60 60 52731 1 . GLU 61 61 52731 1 . TYR 62 62 52731 1 . SER 63 63 52731 1 . THR 64 64 52731 1 . ASP 65 65 52731 1 . PHE 66 66 52731 1 . TYR 67 67 52731 1 . ASN 68 68 52731 1 . GLN 69 69 52731 1 . LEU 70 70 52731 1 . LEU 71 71 52731 1 . ARG 72 72 52731 1 . SER 73 73 52731 1 . TYR 74 74 52731 1 . PRO 75 75 52731 1 . GLY 76 76 52731 1 . VAL 77 77 52731 1 . ASN 78 78 52731 1 . PHE 79 79 52731 1 . VAL 80 80 52731 1 . ASN 81 81 52731 1 . GLY 82 82 52731 1 . ASP 83 83 52731 1 . ALA 84 84 52731 1 . PHE 85 85 52731 1 . ASP 86 86 52731 1 . LEU 87 87 52731 1 . ASP 88 88 52731 1 . ALA 89 89 52731 1 . THR 90 90 52731 1 . LEU 91 91 52731 1 . GLY 92 92 52731 1 . GLU 93 93 52731 1 . HIS 94 94 52731 1 . LYS 95 95 52731 1 . GLY 96 96 52731 1 . GLN 97 97 52731 1 . MET 98 98 52731 1 . PHE 99 99 52731 1 . ASP 100 100 52731 1 . SER 101 101 52731 1 . VAL 102 102 52731 1 . ILE 103 103 52731 1 . SER 104 104 52731 1 . ALA 105 105 52731 1 . VAL 106 106 52731 1 . PRO 107 107 52731 1 . MET 108 108 52731 1 . LEU 109 109 52731 1 . ASN 110 110 52731 1 . PHE 111 111 52731 1 . PRO 112 112 52731 1 . MET 113 113 52731 1 . ALA 114 114 52731 1 . ALA 115 115 52731 1 . ARG 116 116 52731 1 . ILE 117 117 52731 1 . LYS 118 118 52731 1 . LEU 119 119 52731 1 . LEU 120 120 52731 1 . ASP 121 121 52731 1 . GLU 122 122 52731 1 . LEU 123 123 52731 1 . LEU 124 124 52731 1 . LYS 125 125 52731 1 . ARG 126 126 52731 1 . VAL 127 127 52731 1 . PRO 128 128 52731 1 . HIS 129 129 52731 1 . GLY 130 130 52731 1 . ARG 131 131 52731 1 . PRO 132 132 52731 1 . VAL 133 133 52731 1 . VAL 134 134 52731 1 . GLN 135 135 52731 1 . ILE 136 136 52731 1 . SER 137 137 52731 1 . TYR 138 138 52731 1 . GLY 139 139 52731 1 . PRO 140 140 52731 1 . ILE 141 141 52731 1 . SER 142 142 52731 1 . PRO 143 143 52731 1 . ILE 144 144 52731 1 . VAL 145 145 52731 1 . ALA 146 146 52731 1 . GLN 147 147 52731 1 . PRO 148 148 52731 1 . HIS 149 149 52731 1 . LEU 150 150 52731 1 . TYR 151 151 52731 1 . HIS 152 152 52731 1 . ILE 153 153 52731 1 . ARG 154 154 52731 1 . HIS 155 155 52731 1 . PHE 156 156 52731 1 . ASP 157 157 52731 1 . PHE 158 158 52731 1 . ILE 159 159 52731 1 . VAL 160 160 52731 1 . ARG 161 161 52731 1 . ASN 162 162 52731 1 . ILE 163 163 52731 1 . PRO 164 164 52731 1 . PRO 165 165 52731 1 . ALA 166 166 52731 1 . GLN 167 167 52731 1 . LEU 168 168 52731 1 . TRP 169 169 52731 1 . THR 170 170 52731 1 . TYR 171 171 52731 1 . THR 172 172 52731 1 . ARG 173 173 52731 1 . ALA 174 174 52731 1 stop_ save_ save_entity_SAH _Entity.Sf_category entity _Entity.Sf_framecode entity_SAH _Entity.Entry_ID 52731 _Entity.ID 2 _Entity.BMRB_code SAH _Entity.Name entity_SAH _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 SAH _Entity.Nonpolymer_comp_label $chem_comp_SAH _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 384.411 _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 S-ADENOSYL-L-HOMOCYSTEINE BMRB 52731 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID S-ADENOSYL-L-HOMOCYSTEINE BMRB 52731 2 SAH 'Three letter code' 52731 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 SAH $chem_comp_SAH 52731 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52731 _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 . 358 organism . 'Agrobacterium tumefaciens' 'Agrobacterium tumefaciens' . . Bacteria . Agrobacterium tumefaciens . . . . . . . . . . . . . 52731 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52731 _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 'C43 (DE3)' . . plasmid . . pETDuet-1 . . . 52731 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SAH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAH _Chem_comp.Entry_ID 52731 _Chem_comp.ID SAH _Chem_comp.Provenance PDB _Chem_comp.Name S-ADENOSYL-L-HOMOCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SAH _Chem_comp.PDB_code SAH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SAH _Chem_comp.Number_atoms_all 46 _Chem_comp.Number_atoms_nh 26 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _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 no _Chem_comp.Formula 'C14 H20 N6 O5 S' _Chem_comp.Formula_weight 384.411 _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 1VP9 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 ; InChI InChI 1.03 52731 SAH N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O SMILES_CANONICAL CACTVS 3.341 52731 SAH N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O SMILES CACTVS 3.341 52731 SAH O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 52731 SAH ZJUKTBDSGOFHSH-WFMPWKQPSA-N InChIKey InChI 1.03 52731 SAH c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52731 SAH c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52731 SAH 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 ; (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 52731 SAH '(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52731 SAH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . -3.939 . 12.949 . 23.901 . 0.663 0.742 6.843 1 . 52731 SAH CA CA CA CA . C . . S 0 . . . 1 N N . . . . -4.200 . 11.982 . 24.960 . -0.668 0.558 6.251 2 . 52731 SAH CB CB CB CB . C . . N 0 . . . 1 N N . . . . -2.943 . 11.132 . 25.184 . -0.553 -0.315 5.000 3 . 52731 SAH CG CG CG CG . C . . N 0 . . . 1 N N . . . . -2.492 . 10.496 . 23.863 . 0.365 0.365 3.985 4 . 52731 SAH SD SD SD SD . S . . N 0 . . . 1 N N . . . . -1.157 . 9.287 . 23.889 . 0.501 -0.669 2.501 5 . 52731 SAH C C C C . C . . N 0 . . . 1 N N . . . . -4.719 . 12.651 . 26.250 . -1.573 -0.112 7.251 6 . 52731 SAH O O O O . O . . N 0 . . . 1 N N . . . . -5.617 . 13.513 . 26.083 . -1.112 -0.872 8.070 7 . 52731 SAH OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -4.557 . 12.062 . 27.354 . -2.893 0.132 7.232 8 . 52731 SAH C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -1.266 . 8.748 . 22.187 . 1.616 0.354 1.503 9 . 52731 SAH C4' C4' C4' C4* . C . . S 0 . . . 1 N N . . . . -2.548 . 8.017 . 21.888 . 1.883 -0.337 0.164 10 . 52731 SAH O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -2.591 . 7.839 . 20.440 . 0.652 -0.486 -0.561 11 . 52731 SAH C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -2.781 . 6.590 . 22.615 . 2.824 0.529 -0.694 12 . 52731 SAH O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -3.878 . 6.611 . 23.589 . 4.026 -0.179 -1.001 13 . 52731 SAH C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . -3.023 . 5.688 . 21.355 . 2.009 0.800 -1.986 14 . 52731 SAH O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . -3.902 . 4.527 . 21.448 . 2.844 0.710 -3.143 15 . 52731 SAH C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -3.483 . 6.739 . 20.313 . 0.970 -0.349 -1.963 16 . 52731 SAH N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . -3.468 . 6.341 . 18.914 . -0.223 0.014 -2.730 17 . 52731 SAH C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -2.455 . 5.677 . 18.202 . -1.297 0.715 -2.267 18 . 52731 SAH N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . -2.858 . 5.266 . 17.036 . -2.176 0.859 -3.215 19 . 52731 SAH C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . -4.192 . 5.728 . 16.955 . -1.724 0.261 -4.344 20 . 52731 SAH C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . -5.166 . 5.614 . 15.968 . -2.228 0.098 -5.645 21 . 52731 SAH N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . -4.869 . 5.106 . 14.769 . -3.462 0.617 -5.997 22 . 52731 SAH N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . -6.425 . 5.947 . 16.306 . -1.493 -0.566 -6.531 23 . 52731 SAH C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . -6.694 . 6.366 . 17.522 . -0.314 -1.065 -6.204 24 . 52731 SAH N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . -5.859 . 6.623 . 18.501 . 0.196 -0.936 -4.998 25 . 52731 SAH C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . -4.599 . 6.290 . 18.133 . -0.463 -0.283 -4.048 26 . 52731 SAH HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . -4.774 . 13.514 . 23.752 . 1.260 1.096 6.110 27 . 52731 SAH HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . -3.612 . 12.505 . 23.042 . 1.006 -0.176 7.077 28 . 52731 SAH HA HA HA HA . H . . N 0 . . . 1 N N . . . . -5.026 . 11.304 . 24.641 . -1.082 1.528 5.979 29 . 52731 SAH HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . -2.124 . 11.716 . 25.665 . -0.139 -1.286 5.272 30 . 52731 SAH HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . -3.092 . 10.369 . 25.983 . -1.541 -0.452 4.561 31 . 52731 SAH HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . -3.378 . 10.042 . 23.361 . -0.048 1.336 3.713 32 . 52731 SAH HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . -2.228 . 11.307 . 23.145 . 1.354 0.502 4.424 33 . 52731 SAH HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -4.876 . 12.473 . 28.148 . -3.474 -0.297 7.874 34 . 52731 SAH H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . -1.121 . 9.603 . 21.486 . 1.155 1.325 1.324 35 . 52731 SAH H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . -0.380 . 8.132 . 21.905 . 2.557 0.491 2.035 36 . 52731 SAH H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -3.369 . 8.644 . 22.305 . 2.333 -1.315 0.336 37 . 52731 SAH H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -1.945 . 6.236 . 23.263 . 3.052 1.464 -0.184 38 . 52731 SAH HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . -4.014 . 5.773 . 24.015 . 4.544 0.389 -1.587 39 . 52731 SAH H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . -2.095 . 5.118 . 21.112 . 1.516 1.771 -1.940 40 . 52731 SAH HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . -4.048 . 3.980 . 20.684 . 3.465 1.449 -3.098 41 . 52731 SAH H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -4.554 . 6.943 . 20.542 . 1.407 -1.269 -2.349 42 . 52731 SAH H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -1.419 . 5.492 . 18.534 . -1.402 1.095 -1.262 43 . 52731 SAH HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . -5.583 . 5.022 . 14.045 . -3.799 0.498 -6.899 44 . 52731 SAH HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . -4.448 . 4.187 . 14.908 . -3.989 1.101 -5.343 45 . 52731 SAH H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . -7.761 . 6.522 . 17.751 . 0.250 -1.598 -6.954 46 . 52731 SAH 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 N CA N N 1 . 52731 SAH 2 . SING N HN1 N N 2 . 52731 SAH 3 . SING N HN2 N N 3 . 52731 SAH 4 . SING CA CB N N 4 . 52731 SAH 5 . SING CA C N N 5 . 52731 SAH 6 . SING CA HA N N 6 . 52731 SAH 7 . SING CB CG N N 7 . 52731 SAH 8 . SING CB HB1 N N 8 . 52731 SAH 9 . SING CB HB2 N N 9 . 52731 SAH 10 . SING CG SD N N 10 . 52731 SAH 11 . SING CG HG1 N N 11 . 52731 SAH 12 . SING CG HG2 N N 12 . 52731 SAH 13 . SING SD C5' N N 13 . 52731 SAH 14 . DOUB C O N N 14 . 52731 SAH 15 . SING C OXT N N 15 . 52731 SAH 16 . SING OXT HXT N N 16 . 52731 SAH 17 . SING C5' C4' N N 17 . 52731 SAH 18 . SING C5' H5'1 N N 18 . 52731 SAH 19 . SING C5' H5'2 N N 19 . 52731 SAH 20 . SING C4' O4' N N 20 . 52731 SAH 21 . SING C4' C3' N N 21 . 52731 SAH 22 . SING C4' H4' N N 22 . 52731 SAH 23 . SING O4' C1' N N 23 . 52731 SAH 24 . SING C3' O3' N N 24 . 52731 SAH 25 . SING C3' C2' N N 25 . 52731 SAH 26 . SING C3' H3' N N 26 . 52731 SAH 27 . SING O3' HO3' N N 27 . 52731 SAH 28 . SING C2' O2' N N 28 . 52731 SAH 29 . SING C2' C1' N N 29 . 52731 SAH 30 . SING C2' H2' N N 30 . 52731 SAH 31 . SING O2' HO2' N N 31 . 52731 SAH 32 . SING C1' N9 N N 32 . 52731 SAH 33 . SING C1' H1' N N 33 . 52731 SAH 34 . SING N9 C8 Y N 34 . 52731 SAH 35 . SING N9 C4 Y N 35 . 52731 SAH 36 . DOUB C8 N7 Y N 36 . 52731 SAH 37 . SING C8 H8 N N 37 . 52731 SAH 38 . SING N7 C5 Y N 38 . 52731 SAH 39 . SING C5 C6 Y N 39 . 52731 SAH 40 . DOUB C5 C4 Y N 40 . 52731 SAH 41 . SING C6 N6 N N 41 . 52731 SAH 42 . DOUB C6 N1 Y N 42 . 52731 SAH 43 . SING N6 HN61 N N 43 . 52731 SAH 44 . SING N6 HN62 N N 44 . 52731 SAH 45 . SING N1 C2 Y N 45 . 52731 SAH 46 . DOUB C2 N3 Y N 46 . 52731 SAH 47 . SING C2 H2 N N 47 . 52731 SAH 48 . SING N3 C4 Y N 48 . 52731 SAH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52731 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% dDMSO' _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 'AtPmtA deltaN25' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 52731 1 2 SAH 'natural abundance' . . . . . . 3 . . mM . . . . 52731 1 3 DMSO '[U-99% 2H]' . . . . . . 10 . . % . . . . 52731 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52731 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52731 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 52731 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 52731 1 pH 7.0 . pH 52731 1 pressure 1 . atm 52731 1 temperature 298.15 . K 52731 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52731 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52731 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52731 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52731 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52731 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52731 3 'peak picking' . 52731 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz' _NMR_spectrometer.Details 'CPTCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52731 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52731 1 2 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52731 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52731 1 4 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52731 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52731 1 6 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52731 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52731 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52731 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 52731 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52731 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'AtPmtA deltaN25 SAH-bound state at 25C' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _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' . . . 52731 1 2 '3D HN(CO)CA' . . . 52731 1 3 '3D HNCA' . . . 52731 1 4 '3D CBCA(CO)NH' . . . 52731 1 5 '3D HNCACB' . . . 52731 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52731 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO CA C 13 62.897 0.000 . . . . . . . 25 P CA . 52731 1 2 . 1 . 1 2 2 PRO CB C 13 32.339 0.000 . . . . . . . 25 P CB . 52731 1 3 . 1 . 1 3 3 GLN H H 1 8.448 0.000 . . . . . . . 26 Q HN . 52731 1 4 . 1 . 1 3 3 GLN CA C 13 53.707 0.000 . . . . . . . 26 Q CA . 52731 1 5 . 1 . 1 3 3 GLN CB C 13 29.064 0.000 . . . . . . . 26 Q CB . 52731 1 6 . 1 . 1 3 3 GLN N N 15 122.039 0.000 . . . . . . . 26 Q N . 52731 1 7 . 1 . 1 4 4 PRO CA C 13 63.036 0.000 . . . . . . . 27 P CA . 52731 1 8 . 1 . 1 4 4 PRO CB C 13 32.221 0.000 . . . . . . . 27 P CB . 52731 1 9 . 1 . 1 5 5 LYS H H 1 8.268 0.000 . . . . . . . 28 K HN . 52731 1 10 . 1 . 1 5 5 LYS CA C 13 56.301 0.001 . . . . . . . 28 K CA . 52731 1 11 . 1 . 1 5 5 LYS CB C 13 33.109 0.076 . . . . . . . 28 K CB . 52731 1 12 . 1 . 1 5 5 LYS N N 15 121.653 0.000 . . . . . . . 28 K N . 52731 1 13 . 1 . 1 6 6 LYS H H 1 8.233 0.000 . . . . . . . 29 K HN . 52731 1 14 . 1 . 1 6 6 LYS CA C 13 56.161 0.005 . . . . . . . 29 K CA . 52731 1 15 . 1 . 1 6 6 LYS CB C 13 33.181 0.016 . . . . . . . 29 K CB . 52731 1 16 . 1 . 1 6 6 LYS N N 15 123.017 0.000 . . . . . . . 29 K N . 52731 1 17 . 1 . 1 7 7 VAL H H 1 8.123 0.000 . . . . . . . 30 V HN . 52731 1 18 . 1 . 1 7 7 VAL CA C 13 62.370 0.003 . . . . . . . 30 V CA . 52731 1 19 . 1 . 1 7 7 VAL CB C 13 32.968 0.049 . . . . . . . 30 V CB . 52731 1 20 . 1 . 1 7 7 VAL N N 15 121.746 0.000 . . . . . . . 30 V N . 52731 1 21 . 1 . 1 8 8 GLY H H 1 8.336 0.000 . . . . . . . 31 G HN . 52731 1 22 . 1 . 1 8 8 GLY CA C 13 45.184 0.013 . . . . . . . 31 G CA . 52731 1 23 . 1 . 1 8 8 GLY N N 15 112.415 0.000 . . . . . . . 31 G N . 52731 1 24 . 1 . 1 9 9 ALA H H 1 8.007 0.000 . . . . . . . 32 A HN . 52731 1 25 . 1 . 1 9 9 ALA CA C 13 52.350 0.022 . . . . . . . 32 A CA . 52731 1 26 . 1 . 1 9 9 ALA CB C 13 19.852 0.000 . . . . . . . 32 A CB . 52731 1 27 . 1 . 1 9 9 ALA N N 15 123.501 0.000 . . . . . . . 32 A N . 52731 1 28 . 1 . 1 10 10 ILE H H 1 8.101 0.000 . . . . . . . 33 I HN . 52731 1 29 . 1 . 1 10 10 ILE CA C 13 60.775 0.013 . . . . . . . 33 I CA . 52731 1 30 . 1 . 1 10 10 ILE CB C 13 39.624 0.022 . . . . . . . 33 I CB . 52731 1 31 . 1 . 1 10 10 ILE N N 15 119.142 0.000 . . . . . . . 33 I N . 52731 1 32 . 1 . 1 11 11 VAL H H 1 8.294 0.000 . . . . . . . 34 V HN . 52731 1 33 . 1 . 1 11 11 VAL CA C 13 59.767 0.000 . . . . . . . 34 V CA . 52731 1 34 . 1 . 1 11 11 VAL CB C 13 32.529 0.000 . . . . . . . 34 V CB . 52731 1 35 . 1 . 1 11 11 VAL N N 15 126.531 0.000 . . . . . . . 34 V N . 52731 1 36 . 1 . 1 12 12 PRO CA C 13 63.038 0.000 . . . . . . . 35 P CA . 52731 1 37 . 1 . 1 12 12 PRO CB C 13 32.479 0.000 . . . . . . . 35 P CB . 52731 1 38 . 1 . 1 13 13 THR H H 1 8.812 0.000 . . . . . . . 36 T HN . 52731 1 39 . 1 . 1 13 13 THR CA C 13 64.486 0.003 . . . . . . . 36 T CA . 52731 1 40 . 1 . 1 13 13 THR CB C 13 68.540 0.044 . . . . . . . 36 T CB . 52731 1 41 . 1 . 1 13 13 THR N N 15 123.798 0.000 . . . . . . . 36 T N . 52731 1 42 . 1 . 1 14 14 SER H H 1 8.195 0.000 . . . . . . . 37 S HN . 52731 1 43 . 1 . 1 14 14 SER CA C 13 58.404 0.043 . . . . . . . 37 S CA . 52731 1 44 . 1 . 1 14 14 SER CB C 13 65.008 0.126 . . . . . . . 37 S CB . 52731 1 45 . 1 . 1 14 14 SER N N 15 120.931 0.000 . . . . . . . 37 S N . 52731 1 46 . 1 . 1 15 15 SER H H 1 8.846 0.000 . . . . . . . 38 S HN . 52731 1 47 . 1 . 1 15 15 SER CA C 13 61.846 0.036 . . . . . . . 38 S CA . 52731 1 48 . 1 . 1 15 15 SER CB C 13 62.328 0.000 . . . . . . . 38 S CB . 52731 1 49 . 1 . 1 15 15 SER N N 15 119.031 0.000 . . . . . . . 38 S N . 52731 1 50 . 1 . 1 16 16 ILE H H 1 7.755 0.000 . . . . . . . 39 I HN . 52731 1 51 . 1 . 1 16 16 ILE CA C 13 64.291 0.005 . . . . . . . 39 I CA . 52731 1 52 . 1 . 1 16 16 ILE CB C 13 38.139 0.002 . . . . . . . 39 I CB . 52731 1 53 . 1 . 1 16 16 ILE N N 15 122.228 0.000 . . . . . . . 39 I N . 52731 1 54 . 1 . 1 17 17 THR H H 1 7.210 0.000 . . . . . . . 40 T HN . 52731 1 55 . 1 . 1 17 17 THR CA C 13 65.595 0.014 . . . . . . . 40 T CA . 52731 1 56 . 1 . 1 17 17 THR CB C 13 66.892 0.025 . . . . . . . 40 T CB . 52731 1 57 . 1 . 1 17 17 THR N N 15 120.802 0.000 . . . . . . . 40 T N . 52731 1 58 . 1 . 1 18 18 ALA H H 1 8.351 0.000 . . . . . . . 41 A HN . 52731 1 59 . 1 . 1 18 18 ALA CA C 13 55.365 0.008 . . . . . . . 41 A CA . 52731 1 60 . 1 . 1 18 18 ALA CB C 13 20.003 0.017 . . . . . . . 41 A CB . 52731 1 61 . 1 . 1 18 18 ALA N N 15 123.493 0.000 . . . . . . . 41 A N . 52731 1 62 . 1 . 1 19 19 LYS H H 1 7.826 0.000 . . . . . . . 42 K HN . 52731 1 63 . 1 . 1 19 19 LYS CA C 13 59.794 0.003 . . . . . . . 42 K CA . 52731 1 64 . 1 . 1 19 19 LYS CB C 13 32.488 0.025 . . . . . . . 42 K CB . 52731 1 65 . 1 . 1 19 19 LYS N N 15 116.496 0.000 . . . . . . . 42 K N . 52731 1 66 . 1 . 1 20 20 LYS H H 1 7.486 0.000 . . . . . . . 43 K HN . 52731 1 67 . 1 . 1 20 20 LYS CA C 13 58.183 0.016 . . . . . . . 43 K CA . 52731 1 68 . 1 . 1 20 20 LYS CB C 13 31.329 0.018 . . . . . . . 43 K CB . 52731 1 69 . 1 . 1 20 20 LYS N N 15 119.944 0.000 . . . . . . . 43 K N . 52731 1 70 . 1 . 1 21 21 MET H H 1 8.374 0.000 . . . . . . . 44 M HN . 52731 1 71 . 1 . 1 21 21 MET CA C 13 61.281 0.014 . . . . . . . 44 M CA . 52731 1 72 . 1 . 1 21 21 MET CB C 13 34.279 0.034 . . . . . . . 44 M CB . 52731 1 73 . 1 . 1 21 21 MET N N 15 120.052 0.000 . . . . . . . 44 M N . 52731 1 74 . 1 . 1 22 22 ALA H H 1 7.839 0.000 . . . . . . . 45 A HN . 52731 1 75 . 1 . 1 22 22 ALA CA C 13 53.002 0.002 . . . . . . . 45 A CA . 52731 1 76 . 1 . 1 22 22 ALA CB C 13 18.300 0.038 . . . . . . . 45 A CB . 52731 1 77 . 1 . 1 22 22 ALA N N 15 113.958 0.000 . . . . . . . 45 A N . 52731 1 78 . 1 . 1 23 23 SER H H 1 7.703 0.000 . . . . . . . 46 S HN . 52731 1 79 . 1 . 1 23 23 SER CA C 13 61.787 0.013 . . . . . . . 46 S CA . 52731 1 80 . 1 . 1 23 23 SER CB C 13 63.097 0.013 . . . . . . . 46 S CB . 52731 1 81 . 1 . 1 23 23 SER N N 15 116.216 0.000 . . . . . . . 46 S N . 52731 1 82 . 1 . 1 24 24 VAL H H 1 6.761 0.000 . . . . . . . 47 V HN . 52731 1 83 . 1 . 1 24 24 VAL CA C 13 62.483 0.012 . . . . . . . 47 V CA . 52731 1 84 . 1 . 1 24 24 VAL CB C 13 31.855 0.002 . . . . . . . 47 V CB . 52731 1 85 . 1 . 1 24 24 VAL N N 15 112.691 0.000 . . . . . . . 47 V N . 52731 1 86 . 1 . 1 25 25 ILE H H 1 6.877 0.000 . . . . . . . 48 I HN . 52731 1 87 . 1 . 1 25 25 ILE CA C 13 61.396 0.001 . . . . . . . 48 I CA . 52731 1 88 . 1 . 1 25 25 ILE CB C 13 39.831 0.007 . . . . . . . 48 I CB . 52731 1 89 . 1 . 1 25 25 ILE N N 15 120.969 0.000 . . . . . . . 48 I N . 52731 1 90 . 1 . 1 26 26 ASN H H 1 9.006 0.000 . . . . . . . 49 N HN . 52731 1 91 . 1 . 1 26 26 ASN CA C 13 49.153 0.000 . . . . . . . 49 N CA . 52731 1 92 . 1 . 1 26 26 ASN CB C 13 38.175 0.000 . . . . . . . 49 N CB . 52731 1 93 . 1 . 1 26 26 ASN N N 15 125.323 0.000 . . . . . . . 49 N N . 52731 1 94 . 1 . 1 27 27 PRO CA C 13 63.450 0.000 . . . . . . . 50 P CA . 52731 1 95 . 1 . 1 27 27 PRO CB C 13 32.030 0.000 . . . . . . . 50 P CB . 52731 1 96 . 1 . 1 28 28 HIS H H 1 7.705 0.000 . . . . . . . 51 H HN . 52731 1 97 . 1 . 1 28 28 HIS CA C 13 55.429 0.003 . . . . . . . 51 H CA . 52731 1 98 . 1 . 1 28 28 HIS CB C 13 30.222 0.034 . . . . . . . 51 H CB . 52731 1 99 . 1 . 1 28 28 HIS N N 15 115.779 0.000 . . . . . . . 51 H N . 52731 1 100 . 1 . 1 29 29 SER H H 1 7.591 0.000 . . . . . . . 52 S HN . 52731 1 101 . 1 . 1 29 29 SER CA C 13 59.891 0.005 . . . . . . . 52 S CA . 52731 1 102 . 1 . 1 29 29 SER CB C 13 64.407 0.037 . . . . . . . 52 S CB . 52731 1 103 . 1 . 1 29 29 SER N N 15 116.234 0.000 . . . . . . . 52 S N . 52731 1 104 . 1 . 1 30 30 GLY H H 1 8.034 0.000 . . . . . . . 53 G HN . 52731 1 105 . 1 . 1 30 30 GLY CA C 13 45.574 0.003 . . . . . . . 53 G CA . 52731 1 106 . 1 . 1 30 30 GLY N N 15 109.468 0.000 . . . . . . . 53 G N . 52731 1 107 . 1 . 1 31 31 LEU H H 1 7.626 0.000 . . . . . . . 54 L HN . 52731 1 108 . 1 . 1 31 31 LEU CA C 13 51.944 0.000 . . . . . . . 54 L CA . 52731 1 109 . 1 . 1 31 31 LEU CB C 13 42.863 0.000 . . . . . . . 54 L CB . 52731 1 110 . 1 . 1 31 31 LEU N N 15 121.415 0.000 . . . . . . . 54 L N . 52731 1 111 . 1 . 1 32 32 PRO CA C 13 62.383 0.000 . . . . . . . 55 P CA . 52731 1 112 . 1 . 1 32 32 PRO CB C 13 33.744 0.000 . . . . . . . 55 P CB . 52731 1 113 . 1 . 1 33 33 VAL H H 1 8.793 0.000 . . . . . . . 56 V HN . 52731 1 114 . 1 . 1 33 33 VAL CA C 13 62.167 0.004 . . . . . . . 56 V CA . 52731 1 115 . 1 . 1 33 33 VAL CB C 13 35.567 0.043 . . . . . . . 56 V CB . 52731 1 116 . 1 . 1 33 33 VAL N N 15 119.484 0.000 . . . . . . . 56 V N . 52731 1 117 . 1 . 1 34 34 LEU H H 1 7.018 0.000 . . . . . . . 57 L HN . 52731 1 118 . 1 . 1 34 34 LEU CA C 13 52.383 0.003 . . . . . . . 57 L CA . 52731 1 119 . 1 . 1 34 34 LEU CB C 13 43.222 0.020 . . . . . . . 57 L CB . 52731 1 120 . 1 . 1 34 34 LEU N N 15 126.860 0.000 . . . . . . . 57 L N . 52731 1 121 . 1 . 1 35 35 GLU H H 1 9.308 0.000 . . . . . . . 58 E HN . 52731 1 122 . 1 . 1 35 35 GLU CA C 13 53.371 0.034 . . . . . . . 58 E CA . 52731 1 123 . 1 . 1 35 35 GLU CB C 13 32.594 0.072 . . . . . . . 58 E CB . 52731 1 124 . 1 . 1 35 35 GLU N N 15 127.527 0.000 . . . . . . . 58 E N . 52731 1 125 . 1 . 1 36 36 LEU H H 1 9.073 0.000 . . . . . . . 59 L HN . 52731 1 126 . 1 . 1 36 36 LEU CA C 13 52.745 0.036 . . . . . . . 59 L CA . 52731 1 127 . 1 . 1 36 36 LEU CB C 13 43.380 0.013 . . . . . . . 59 L CB . 52731 1 128 . 1 . 1 36 36 LEU N N 15 124.053 0.000 . . . . . . . 59 L N . 52731 1 129 . 1 . 1 37 37 GLY H H 1 9.245 0.000 . . . . . . . 60 G HN . 52731 1 130 . 1 . 1 37 37 GLY CA C 13 48.894 0.000 . . . . . . . 60 G CA . 52731 1 131 . 1 . 1 37 37 GLY N N 15 111.963 0.000 . . . . . . . 60 G N . 52731 1 132 . 1 . 1 38 38 PRO CA C 13 63.651 0.000 . . . . . . . 61 P CA . 52731 1 133 . 1 . 1 38 38 PRO CB C 13 31.828 0.000 . . . . . . . 61 P CB . 52731 1 134 . 1 . 1 39 39 GLY H H 1 8.958 0.000 . . . . . . . 62 G HN . 52731 1 135 . 1 . 1 39 39 GLY CA C 13 49.562 0.009 . . . . . . . 62 G CA . 52731 1 136 . 1 . 1 39 39 GLY N N 15 114.587 0.000 . . . . . . . 62 G N . 52731 1 137 . 1 . 1 40 40 THR H H 1 7.931 0.000 . . . . . . . 63 T HN . 52731 1 138 . 1 . 1 40 40 THR CA C 13 62.719 0.000 . . . . . . . 63 T CA . 52731 1 139 . 1 . 1 40 40 THR CB C 13 69.823 0.002 . . . . . . . 63 T CB . 52731 1 140 . 1 . 1 40 40 THR N N 15 114.024 0.000 . . . . . . . 63 T N . 52731 1 141 . 1 . 1 41 41 GLY H H 1 8.685 0.000 . . . . . . . 64 G HN . 52731 1 142 . 1 . 1 41 41 GLY CA C 13 45.607 0.019 . . . . . . . 64 G CA . 52731 1 143 . 1 . 1 41 41 GLY N N 15 109.298 0.000 . . . . . . . 64 G N . 52731 1 144 . 1 . 1 42 42 VAL H H 1 7.065 0.000 . . . . . . . 65 V HN . 52731 1 145 . 1 . 1 42 42 VAL CA C 13 66.044 0.013 . . . . . . . 65 V CA . 52731 1 146 . 1 . 1 42 42 VAL CB C 13 31.460 0.027 . . . . . . . 65 V CB . 52731 1 147 . 1 . 1 42 42 VAL N N 15 116.302 0.000 . . . . . . . 65 V N . 52731 1 148 . 1 . 1 43 43 ILE H H 1 8.439 0.000 . . . . . . . 66 I HN . 52731 1 149 . 1 . 1 43 43 ILE CA C 13 64.470 0.005 . . . . . . . 66 I CA . 52731 1 150 . 1 . 1 43 43 ILE CB C 13 35.383 0.044 . . . . . . . 66 I CB . 52731 1 151 . 1 . 1 43 43 ILE N N 15 121.092 0.000 . . . . . . . 66 I N . 52731 1 152 . 1 . 1 44 44 THR H H 1 7.241 0.000 . . . . . . . 67 T HN . 52731 1 153 . 1 . 1 44 44 THR CA C 13 66.354 0.001 . . . . . . . 67 T CA . 52731 1 154 . 1 . 1 44 44 THR CB C 13 67.988 0.087 . . . . . . . 67 T CB . 52731 1 155 . 1 . 1 44 44 THR N N 15 121.881 0.000 . . . . . . . 67 T N . 52731 1 156 . 1 . 1 45 45 LYS H H 1 7.930 0.000 . . . . . . . 68 K HN . 52731 1 157 . 1 . 1 45 45 LYS CA C 13 59.918 0.006 . . . . . . . 68 K CA . 52731 1 158 . 1 . 1 45 45 LYS CB C 13 32.216 0.011 . . . . . . . 68 K CB . 52731 1 159 . 1 . 1 45 45 LYS N N 15 117.817 0.000 . . . . . . . 68 K N . 52731 1 160 . 1 . 1 46 46 ALA H H 1 6.853 0.000 . . . . . . . 69 A HN . 52731 1 161 . 1 . 1 46 46 ALA CA C 13 54.602 0.004 . . . . . . . 69 A CA . 52731 1 162 . 1 . 1 46 46 ALA CB C 13 18.537 0.026 . . . . . . . 69 A CB . 52731 1 163 . 1 . 1 46 46 ALA N N 15 122.354 0.000 . . . . . . . 69 A N . 52731 1 164 . 1 . 1 47 47 ILE H H 1 8.418 0.000 . . . . . . . 70 I HN . 52731 1 165 . 1 . 1 47 47 ILE CA C 13 66.201 0.013 . . . . . . . 70 I CA . 52731 1 166 . 1 . 1 47 47 ILE CB C 13 37.389 0.015 . . . . . . . 70 I CB . 52731 1 167 . 1 . 1 47 47 ILE N N 15 121.221 0.000 . . . . . . . 70 I N . 52731 1 168 . 1 . 1 48 48 LEU H H 1 7.994 0.000 . . . . . . . 71 L HN . 52731 1 169 . 1 . 1 48 48 LEU CA C 13 57.697 0.003 . . . . . . . 71 L CA . 52731 1 170 . 1 . 1 48 48 LEU CB C 13 40.556 0.005 . . . . . . . 71 L CB . 52731 1 171 . 1 . 1 48 48 LEU N N 15 118.783 0.000 . . . . . . . 71 L N . 52731 1 172 . 1 . 1 49 49 ALA H H 1 7.937 0.000 . . . . . . . 72 A HN . 52731 1 173 . 1 . 1 49 49 ALA CA C 13 54.020 0.009 . . . . . . . 72 A CA . 52731 1 174 . 1 . 1 49 49 ALA CB C 13 17.993 0.027 . . . . . . . 72 A CB . 52731 1 175 . 1 . 1 49 49 ALA N N 15 121.628 0.000 . . . . . . . 72 A N . 52731 1 176 . 1 . 1 50 50 ARG H H 1 7.482 0.000 . . . . . . . 73 R HN . 52731 1 177 . 1 . 1 50 50 ARG CA C 13 54.776 0.021 . . . . . . . 73 R CA . 52731 1 178 . 1 . 1 50 50 ARG CB C 13 27.938 0.004 . . . . . . . 73 R CB . 52731 1 179 . 1 . 1 50 50 ARG N N 15 115.360 0.000 . . . . . . . 73 R N . 52731 1 180 . 1 . 1 51 51 GLY H H 1 7.971 0.000 . . . . . . . 74 G HN . 52731 1 181 . 1 . 1 51 51 GLY CA C 13 44.878 0.009 . . . . . . . 74 G CA . 52731 1 182 . 1 . 1 51 51 GLY N N 15 103.850 0.000 . . . . . . . 74 G N . 52731 1 183 . 1 . 1 52 52 ILE H H 1 6.311 0.000 . . . . . . . 75 I HN . 52731 1 184 . 1 . 1 52 52 ILE CA C 13 58.300 0.010 . . . . . . . 75 I CA . 52731 1 185 . 1 . 1 52 52 ILE CB C 13 37.558 0.044 . . . . . . . 75 I CB . 52731 1 186 . 1 . 1 52 52 ILE N N 15 117.433 0.000 . . . . . . . 75 I N . 52731 1 187 . 1 . 1 53 53 LYS H H 1 8.530 0.000 . . . . . . . 76 K HN . 52731 1 188 . 1 . 1 53 53 LYS CA C 13 54.836 0.000 . . . . . . . 76 K CA . 52731 1 189 . 1 . 1 53 53 LYS CB C 13 31.049 0.000 . . . . . . . 76 K CB . 52731 1 190 . 1 . 1 53 53 LYS N N 15 127.328 0.000 . . . . . . . 76 K N . 52731 1 191 . 1 . 1 54 54 PRO CA C 13 66.520 0.000 . . . . . . . 77 P CA . 52731 1 192 . 1 . 1 54 54 PRO CB C 13 31.527 0.000 . . . . . . . 77 P CB . 52731 1 193 . 1 . 1 55 55 GLU H H 1 8.882 0.000 . . . . . . . 78 E HN . 52731 1 194 . 1 . 1 55 55 GLU CA C 13 58.404 0.028 . . . . . . . 78 E CA . 52731 1 195 . 1 . 1 55 55 GLU CB C 13 28.122 0.027 . . . . . . . 78 E CB . 52731 1 196 . 1 . 1 55 55 GLU N N 15 111.428 0.000 . . . . . . . 78 E N . 52731 1 197 . 1 . 1 56 56 SER H H 1 8.086 0.000 . . . . . . . 79 S HN . 52731 1 198 . 1 . 1 56 56 SER CA C 13 58.650 0.039 . . . . . . . 79 S CA . 52731 1 199 . 1 . 1 56 56 SER CB C 13 64.050 0.037 . . . . . . . 79 S CB . 52731 1 200 . 1 . 1 56 56 SER N N 15 117.367 0.000 . . . . . . . 79 S N . 52731 1 201 . 1 . 1 57 57 LEU H H 1 7.732 0.000 . . . . . . . 80 L HN . 52731 1 202 . 1 . 1 57 57 LEU CA C 13 53.575 0.013 . . . . . . . 80 L CA . 52731 1 203 . 1 . 1 57 57 LEU CB C 13 43.539 0.031 . . . . . . . 80 L CB . 52731 1 204 . 1 . 1 57 57 LEU N N 15 124.031 0.000 . . . . . . . 80 L N . 52731 1 205 . 1 . 1 58 58 THR H H 1 8.704 0.000 . . . . . . . 81 T HN . 52731 1 206 . 1 . 1 58 58 THR CA C 13 61.439 0.028 . . . . . . . 81 T CA . 52731 1 207 . 1 . 1 58 58 THR CB C 13 70.931 0.046 . . . . . . . 81 T CB . 52731 1 208 . 1 . 1 58 58 THR N N 15 123.261 0.000 . . . . . . . 81 T N . 52731 1 209 . 1 . 1 59 59 ALA H H 1 8.059 0.000 . . . . . . . 82 A HN . 52731 1 210 . 1 . 1 59 59 ALA CA C 13 49.483 0.018 . . . . . . . 82 A CA . 52731 1 211 . 1 . 1 59 59 ALA CB C 13 22.402 0.012 . . . . . . . 82 A CB . 52731 1 212 . 1 . 1 59 59 ALA N N 15 128.506 0.000 . . . . . . . 82 A N . 52731 1 213 . 1 . 1 60 60 ILE H H 1 8.280 0.000 . . . . . . . 83 I HN . 52731 1 214 . 1 . 1 60 60 ILE CA C 13 61.099 0.003 . . . . . . . 83 I CA . 52731 1 215 . 1 . 1 60 60 ILE CB C 13 39.844 0.050 . . . . . . . 83 I CB . 52731 1 216 . 1 . 1 60 60 ILE N N 15 121.567 0.000 . . . . . . . 83 I N . 52731 1 217 . 1 . 1 61 61 GLU H H 1 9.408 0.000 . . . . . . . 84 E HN . 52731 1 218 . 1 . 1 61 61 GLU CA C 13 53.883 0.006 . . . . . . . 84 E CA . 52731 1 219 . 1 . 1 61 61 GLU CB C 13 33.773 0.007 . . . . . . . 84 E CB . 52731 1 220 . 1 . 1 61 61 GLU N N 15 129.402 0.000 . . . . . . . 84 E N . 52731 1 221 . 1 . 1 62 62 TYR H H 1 6.850 0.000 . . . . . . . 85 Y HN . 52731 1 222 . 1 . 1 62 62 TYR CA C 13 59.785 0.004 . . . . . . . 85 Y CA . 52731 1 223 . 1 . 1 62 62 TYR CB C 13 38.575 0.046 . . . . . . . 85 Y CB . 52731 1 224 . 1 . 1 62 62 TYR N N 15 133.503 0.000 . . . . . . . 85 Y N . 52731 1 225 . 1 . 1 63 63 SER H H 1 9.721 0.000 . . . . . . . 86 S HN . 52731 1 226 . 1 . 1 63 63 SER CA C 13 57.110 0.001 . . . . . . . 86 S CA . 52731 1 227 . 1 . 1 63 63 SER CB C 13 62.975 0.047 . . . . . . . 86 S CB . 52731 1 228 . 1 . 1 63 63 SER N N 15 113.926 0.000 . . . . . . . 86 S N . 52731 1 229 . 1 . 1 64 64 THR H H 1 8.793 0.000 . . . . . . . 87 T HN . 52731 1 230 . 1 . 1 64 64 THR CA C 13 67.181 0.010 . . . . . . . 87 T CA . 52731 1 231 . 1 . 1 64 64 THR CB C 13 68.867 0.056 . . . . . . . 87 T CB . 52731 1 232 . 1 . 1 64 64 THR N N 15 129.861 0.000 . . . . . . . 87 T N . 52731 1 233 . 1 . 1 65 65 ASP H H 1 7.872 0.000 . . . . . . . 88 D HN . 52731 1 234 . 1 . 1 65 65 ASP CA C 13 57.676 0.013 . . . . . . . 88 D CA . 52731 1 235 . 1 . 1 65 65 ASP CB C 13 40.630 0.002 . . . . . . . 88 D CB . 52731 1 236 . 1 . 1 65 65 ASP N N 15 120.844 0.000 . . . . . . . 88 D N . 52731 1 237 . 1 . 1 66 66 PHE H H 1 7.599 0.000 . . . . . . . 89 F HN . 52731 1 238 . 1 . 1 66 66 PHE CA C 13 58.615 0.015 . . . . . . . 89 F CA . 52731 1 239 . 1 . 1 66 66 PHE CB C 13 37.208 0.002 . . . . . . . 89 F CB . 52731 1 240 . 1 . 1 66 66 PHE N N 15 118.182 0.000 . . . . . . . 89 F N . 52731 1 241 . 1 . 1 67 67 TYR H H 1 8.454 0.000 . . . . . . . 90 Y HN . 52731 1 242 . 1 . 1 67 67 TYR CA C 13 61.968 0.007 . . . . . . . 90 Y CA . 52731 1 243 . 1 . 1 67 67 TYR CB C 13 38.859 0.039 . . . . . . . 90 Y CB . 52731 1 244 . 1 . 1 67 67 TYR N N 15 120.592 0.000 . . . . . . . 90 Y N . 52731 1 245 . 1 . 1 68 68 ASN H H 1 8.307 0.000 . . . . . . . 91 N HN . 52731 1 246 . 1 . 1 68 68 ASN CA C 13 56.136 0.001 . . . . . . . 91 N CA . 52731 1 247 . 1 . 1 68 68 ASN CB C 13 38.368 0.012 . . . . . . . 91 N CB . 52731 1 248 . 1 . 1 68 68 ASN N N 15 115.667 0.000 . . . . . . . 91 N N . 52731 1 249 . 1 . 1 69 69 GLN H H 1 7.324 0.000 . . . . . . . 92 Q HN . 52731 1 250 . 1 . 1 69 69 GLN CA C 13 58.507 0.015 . . . . . . . 92 Q CA . 52731 1 251 . 1 . 1 69 69 GLN CB C 13 28.652 0.012 . . . . . . . 92 Q CB . 52731 1 252 . 1 . 1 69 69 GLN N N 15 118.614 0.000 . . . . . . . 92 Q N . 52731 1 253 . 1 . 1 70 70 LEU H H 1 8.511 0.000 . . . . . . . 93 L HN . 52731 1 254 . 1 . 1 70 70 LEU CA C 13 58.341 0.017 . . . . . . . 93 L CA . 52731 1 255 . 1 . 1 70 70 LEU CB C 13 37.834 0.010 . . . . . . . 93 L CB . 52731 1 256 . 1 . 1 70 70 LEU N N 15 124.885 0.000 . . . . . . . 93 L N . 52731 1 257 . 1 . 1 71 71 LEU H H 1 7.242 0.000 . . . . . . . 94 L HN . 52731 1 258 . 1 . 1 71 71 LEU CA C 13 57.469 0.006 . . . . . . . 94 L CA . 52731 1 259 . 1 . 1 71 71 LEU CB C 13 42.796 0.018 . . . . . . . 94 L CB . 52731 1 260 . 1 . 1 71 71 LEU N N 15 116.058 0.000 . . . . . . . 94 L N . 52731 1 261 . 1 . 1 72 72 ARG H H 1 6.686 0.000 . . . . . . . 95 R HN . 52731 1 262 . 1 . 1 72 72 ARG CA C 13 57.356 0.001 . . . . . . . 95 R CA . 52731 1 263 . 1 . 1 72 72 ARG CB C 13 30.706 0.001 . . . . . . . 95 R CB . 52731 1 264 . 1 . 1 72 72 ARG N N 15 113.111 0.000 . . . . . . . 95 R N . 52731 1 265 . 1 . 1 73 73 SER H H 1 7.848 0.000 . . . . . . . 96 S HN . 52731 1 266 . 1 . 1 73 73 SER CA C 13 61.247 0.017 . . . . . . . 96 S CA . 52731 1 267 . 1 . 1 73 73 SER CB C 13 64.721 0.044 . . . . . . . 96 S CB . 52731 1 268 . 1 . 1 73 73 SER N N 15 115.404 0.000 . . . . . . . 96 S N . 52731 1 269 . 1 . 1 74 74 TYR H H 1 8.183 0.000 . . . . . . . 97 Y HN . 52731 1 270 . 1 . 1 74 74 TYR CA C 13 56.100 0.000 . . . . . . . 97 Y CA . 52731 1 271 . 1 . 1 74 74 TYR CB C 13 38.798 0.000 . . . . . . . 97 Y CB . 52731 1 272 . 1 . 1 74 74 TYR N N 15 118.307 0.000 . . . . . . . 97 Y N . 52731 1 273 . 1 . 1 75 75 PRO CA C 13 63.944 0.000 . . . . . . . 98 P CA . 52731 1 274 . 1 . 1 75 75 PRO CB C 13 31.817 0.000 . . . . . . . 98 P CB . 52731 1 275 . 1 . 1 76 76 GLY H H 1 8.492 0.000 . . . . . . . 99 G HN . 52731 1 276 . 1 . 1 76 76 GLY CA C 13 45.589 0.011 . . . . . . . 99 G CA . 52731 1 277 . 1 . 1 76 76 GLY N N 15 112.464 0.000 . . . . . . . 99 G N . 52731 1 278 . 1 . 1 77 77 VAL H H 1 6.855 0.000 . . . . . . . 100 V HN . 52731 1 279 . 1 . 1 77 77 VAL CA C 13 61.831 0.002 . . . . . . . 100 V CA . 52731 1 280 . 1 . 1 77 77 VAL CB C 13 32.276 0.009 . . . . . . . 100 V CB . 52731 1 281 . 1 . 1 77 77 VAL N N 15 120.959 0.000 . . . . . . . 100 V N . 52731 1 282 . 1 . 1 78 78 ASN H H 1 7.865 0.000 . . . . . . . 101 N HN . 52731 1 283 . 1 . 1 78 78 ASN CA C 13 52.236 0.008 . . . . . . . 101 N CA . 52731 1 284 . 1 . 1 78 78 ASN CB C 13 37.588 0.033 . . . . . . . 101 N CB . 52731 1 285 . 1 . 1 78 78 ASN N N 15 125.522 0.000 . . . . . . . 101 N N . 52731 1 286 . 1 . 1 79 79 PHE H H 1 7.623 0.000 . . . . . . . 102 F HN . 52731 1 287 . 1 . 1 79 79 PHE CA C 13 59.489 0.013 . . . . . . . 102 F CA . 52731 1 288 . 1 . 1 79 79 PHE CB C 13 41.312 0.015 . . . . . . . 102 F CB . 52731 1 289 . 1 . 1 79 79 PHE N N 15 122.504 0.000 . . . . . . . 102 F N . 52731 1 290 . 1 . 1 80 80 VAL H H 1 9.232 0.000 . . . . . . . 103 V HN . 52731 1 291 . 1 . 1 80 80 VAL CA C 13 61.306 0.027 . . . . . . . 103 V CA . 52731 1 292 . 1 . 1 80 80 VAL CB C 13 35.888 0.019 . . . . . . . 103 V CB . 52731 1 293 . 1 . 1 80 80 VAL N N 15 122.933 0.000 . . . . . . . 103 V N . 52731 1 294 . 1 . 1 81 81 ASN H H 1 8.951 0.000 . . . . . . . 104 N HN . 52731 1 295 . 1 . 1 81 81 ASN CA C 13 49.480 0.020 . . . . . . . 104 N CA . 52731 1 296 . 1 . 1 81 81 ASN CB C 13 36.678 0.138 . . . . . . . 104 N CB . 52731 1 297 . 1 . 1 81 81 ASN N N 15 127.883 0.000 . . . . . . . 104 N N . 52731 1 298 . 1 . 1 82 82 GLY H H 1 7.385 0.000 . . . . . . . 105 G HN . 52731 1 299 . 1 . 1 82 82 GLY CA C 13 45.322 0.004 . . . . . . . 105 G CA . 52731 1 300 . 1 . 1 82 82 GLY N N 15 112.228 0.000 . . . . . . . 105 G N . 52731 1 301 . 1 . 1 83 83 ASP H H 1 8.044 0.000 . . . . . . . 106 D HN . 52731 1 302 . 1 . 1 83 83 ASP CA C 13 52.392 0.026 . . . . . . . 106 D CA . 52731 1 303 . 1 . 1 83 83 ASP CB C 13 42.361 0.008 . . . . . . . 106 D CB . 52731 1 304 . 1 . 1 83 83 ASP N N 15 116.849 0.000 . . . . . . . 106 D N . 52731 1 305 . 1 . 1 84 84 ALA H H 1 10.887 0.000 . . . . . . . 107 A HN . 52731 1 306 . 1 . 1 84 84 ALA CA C 13 54.615 0.010 . . . . . . . 107 A CA . 52731 1 307 . 1 . 1 84 84 ALA CB C 13 19.718 0.040 . . . . . . . 107 A CB . 52731 1 308 . 1 . 1 84 84 ALA N N 15 131.466 0.000 . . . . . . . 107 A N . 52731 1 309 . 1 . 1 85 85 PHE H H 1 8.338 0.000 . . . . . . . 108 F HN . 52731 1 310 . 1 . 1 85 85 PHE CA C 13 60.530 0.008 . . . . . . . 108 F CA . 52731 1 311 . 1 . 1 85 85 PHE CB C 13 37.654 0.000 . . . . . . . 108 F CB . 52731 1 312 . 1 . 1 85 85 PHE N N 15 107.883 0.000 . . . . . . . 108 F N . 52731 1 313 . 1 . 1 86 86 ASP H H 1 7.646 0.000 . . . . . . . 109 D HN . 52731 1 314 . 1 . 1 86 86 ASP CA C 13 51.614 0.003 . . . . . . . 109 D CA . 52731 1 315 . 1 . 1 86 86 ASP CB C 13 40.035 0.041 . . . . . . . 109 D CB . 52731 1 316 . 1 . 1 86 86 ASP N N 15 122.527 0.000 . . . . . . . 109 D N . 52731 1 317 . 1 . 1 87 87 LEU H H 1 7.659 0.000 . . . . . . . 110 L HN . 52731 1 318 . 1 . 1 87 87 LEU CA C 13 58.264 0.014 . . . . . . . 110 L CA . 52731 1 319 . 1 . 1 87 87 LEU CB C 13 41.860 0.031 . . . . . . . 110 L CB . 52731 1 320 . 1 . 1 87 87 LEU N N 15 123.363 0.000 . . . . . . . 110 L N . 52731 1 321 . 1 . 1 88 88 ASP H H 1 8.223 0.000 . . . . . . . 111 D HN . 52731 1 322 . 1 . 1 88 88 ASP CA C 13 57.531 0.003 . . . . . . . 111 D CA . 52731 1 323 . 1 . 1 88 88 ASP CB C 13 40.191 0.005 . . . . . . . 111 D CB . 52731 1 324 . 1 . 1 88 88 ASP N N 15 118.251 0.000 . . . . . . . 111 D N . 52731 1 325 . 1 . 1 89 89 ALA H H 1 7.426 0.000 . . . . . . . 112 A HN . 52731 1 326 . 1 . 1 89 89 ALA CA C 13 54.121 0.005 . . . . . . . 112 A CA . 52731 1 327 . 1 . 1 89 89 ALA CB C 13 19.560 0.006 . . . . . . . 112 A CB . 52731 1 328 . 1 . 1 89 89 ALA N N 15 119.984 0.000 . . . . . . . 112 A N . 52731 1 329 . 1 . 1 90 90 THR H H 1 7.841 0.000 . . . . . . . 113 T HN . 52731 1 330 . 1 . 1 90 90 THR CA C 13 64.343 0.002 . . . . . . . 113 T CA . 52731 1 331 . 1 . 1 90 90 THR CB C 13 69.511 0.084 . . . . . . . 113 T CB . 52731 1 332 . 1 . 1 90 90 THR N N 15 110.664 0.000 . . . . . . . 113 T N . 52731 1 333 . 1 . 1 91 91 LEU H H 1 8.378 0.000 . . . . . . . 114 L HN . 52731 1 334 . 1 . 1 91 91 LEU CA C 13 55.031 0.016 . . . . . . . 114 L CA . 52731 1 335 . 1 . 1 91 91 LEU CB C 13 42.867 0.027 . . . . . . . 114 L CB . 52731 1 336 . 1 . 1 91 91 LEU N N 15 118.429 0.000 . . . . . . . 114 L N . 52731 1 337 . 1 . 1 92 92 GLY H H 1 7.371 0.000 . . . . . . . 115 G HN . 52731 1 338 . 1 . 1 92 92 GLY CA C 13 45.529 0.007 . . . . . . . 115 G CA . 52731 1 339 . 1 . 1 92 92 GLY N N 15 108.675 0.000 . . . . . . . 115 G N . 52731 1 340 . 1 . 1 93 93 GLU H H 1 8.634 0.000 . . . . . . . 116 E HN . 52731 1 341 . 1 . 1 93 93 GLU CA C 13 57.157 0.023 . . . . . . . 116 E CA . 52731 1 342 . 1 . 1 93 93 GLU CB C 13 29.874 0.000 . . . . . . . 116 E CB . 52731 1 343 . 1 . 1 93 93 GLU N N 15 121.684 0.000 . . . . . . . 116 E N . 52731 1 344 . 1 . 1 94 94 HIS H H 1 8.616 0.000 . . . . . . . 117 H HN . 52731 1 345 . 1 . 1 94 94 HIS CA C 13 56.849 0.051 . . . . . . . 117 H CA . 52731 1 346 . 1 . 1 94 94 HIS CB C 13 30.422 0.000 . . . . . . . 117 H CB . 52731 1 347 . 1 . 1 94 94 HIS N N 15 121.617 0.000 . . . . . . . 117 H N . 52731 1 348 . 1 . 1 95 95 LYS H H 1 8.356 0.000 . . . . . . . 118 K HN . 52731 1 349 . 1 . 1 95 95 LYS CA C 13 56.704 0.000 . . . . . . . 118 K CA . 52731 1 350 . 1 . 1 95 95 LYS N N 15 124.502 0.000 . . . . . . . 118 K N . 52731 1 351 . 1 . 1 96 96 GLY CA C 13 45.298 0.000 . . . . . . . 119 G CA . 52731 1 352 . 1 . 1 97 97 GLN H H 1 7.703 0.000 . . . . . . . 120 Q HN . 52731 1 353 . 1 . 1 97 97 GLN CA C 13 56.303 0.029 . . . . . . . 120 Q CA . 52731 1 354 . 1 . 1 97 97 GLN CB C 13 29.195 0.028 . . . . . . . 120 Q CB . 52731 1 355 . 1 . 1 97 97 GLN N N 15 120.962 0.000 . . . . . . . 120 Q N . 52731 1 356 . 1 . 1 98 98 MET H H 1 7.762 0.000 . . . . . . . 121 M HN . 52731 1 357 . 1 . 1 98 98 MET CA C 13 53.261 0.015 . . . . . . . 121 M CA . 52731 1 358 . 1 . 1 98 98 MET CB C 13 34.611 0.045 . . . . . . . 121 M CB . 52731 1 359 . 1 . 1 98 98 MET N N 15 123.707 0.000 . . . . . . . 121 M N . 52731 1 360 . 1 . 1 99 99 PHE H H 1 9.159 0.000 . . . . . . . 122 F HN . 52731 1 361 . 1 . 1 99 99 PHE CA C 13 56.658 0.006 . . . . . . . 122 F CA . 52731 1 362 . 1 . 1 99 99 PHE CB C 13 41.361 0.013 . . . . . . . 122 F CB . 52731 1 363 . 1 . 1 99 99 PHE N N 15 119.282 0.000 . . . . . . . 122 F N . 52731 1 364 . 1 . 1 100 100 ASP H H 1 9.565 0.000 . . . . . . . 123 D HN . 52731 1 365 . 1 . 1 100 100 ASP CA C 13 58.319 0.024 . . . . . . . 123 D CA . 52731 1 366 . 1 . 1 100 100 ASP CB C 13 46.535 0.028 . . . . . . . 123 D CB . 52731 1 367 . 1 . 1 100 100 ASP N N 15 117.652 0.000 . . . . . . . 123 D N . 52731 1 368 . 1 . 1 101 101 SER H H 1 7.360 0.000 . . . . . . . 124 S HN . 52731 1 369 . 1 . 1 101 101 SER CA C 13 57.117 0.010 . . . . . . . 124 S CA . 52731 1 370 . 1 . 1 101 101 SER CB C 13 63.590 0.029 . . . . . . . 124 S CB . 52731 1 371 . 1 . 1 101 101 SER N N 15 100.906 0.000 . . . . . . . 124 S N . 52731 1 372 . 1 . 1 102 102 VAL H H 1 7.716 0.000 . . . . . . . 125 V HN . 52731 1 373 . 1 . 1 102 102 VAL CA C 13 59.924 0.034 . . . . . . . 125 V CA . 52731 1 374 . 1 . 1 102 102 VAL CB C 13 34.753 0.077 . . . . . . . 125 V CB . 52731 1 375 . 1 . 1 102 102 VAL N N 15 116.365 0.000 . . . . . . . 125 V N . 52731 1 376 . 1 . 1 103 103 ILE H H 1 9.062 0.000 . . . . . . . 126 I HN . 52731 1 377 . 1 . 1 103 103 ILE CA C 13 58.877 0.006 . . . . . . . 126 I CA . 52731 1 378 . 1 . 1 103 103 ILE CB C 13 37.823 0.039 . . . . . . . 126 I CB . 52731 1 379 . 1 . 1 103 103 ILE N N 15 128.137 0.000 . . . . . . . 126 I N . 52731 1 380 . 1 . 1 104 104 SER H H 1 9.227 0.000 . . . . . . . 127 S HN . 52731 1 381 . 1 . 1 104 104 SER CA C 13 57.356 0.021 . . . . . . . 127 S CA . 52731 1 382 . 1 . 1 104 104 SER CB C 13 63.723 0.022 . . . . . . . 127 S CB . 52731 1 383 . 1 . 1 104 104 SER N N 15 119.907 0.000 . . . . . . . 127 S N . 52731 1 384 . 1 . 1 105 105 ALA H H 1 7.844 0.000 . . . . . . . 128 A HN . 52731 1 385 . 1 . 1 105 105 ALA CA C 13 50.224 0.003 . . . . . . . 128 A CA . 52731 1 386 . 1 . 1 105 105 ALA CB C 13 20.682 0.042 . . . . . . . 128 A CB . 52731 1 387 . 1 . 1 105 105 ALA N N 15 127.544 0.000 . . . . . . . 128 A N . 52731 1 388 . 1 . 1 106 106 VAL H H 1 7.179 0.000 . . . . . . . 129 V HN . 52731 1 389 . 1 . 1 106 106 VAL CA C 13 60.785 0.000 . . . . . . . 129 V CA . 52731 1 390 . 1 . 1 106 106 VAL CB C 13 31.758 0.000 . . . . . . . 129 V CB . 52731 1 391 . 1 . 1 106 106 VAL N N 15 117.400 0.000 . . . . . . . 129 V N . 52731 1 392 . 1 . 1 107 107 PRO CA C 13 64.912 0.000 . . . . . . . 130 P CA . 52731 1 393 . 1 . 1 107 107 PRO CB C 13 32.077 0.000 . . . . . . . 130 P CB . 52731 1 394 . 1 . 1 108 108 MET H H 1 8.312 0.000 . . . . . . . 131 M HN . 52731 1 395 . 1 . 1 108 108 MET CA C 13 56.807 0.005 . . . . . . . 131 M CA . 52731 1 396 . 1 . 1 108 108 MET CB C 13 29.553 0.002 . . . . . . . 131 M CB . 52731 1 397 . 1 . 1 108 108 MET N N 15 113.093 0.000 . . . . . . . 131 M N . 52731 1 398 . 1 . 1 109 109 LEU H H 1 7.705 0.000 . . . . . . . 132 L HN . 52731 1 399 . 1 . 1 109 109 LEU CA C 13 55.634 0.006 . . . . . . . 132 L CA . 52731 1 400 . 1 . 1 109 109 LEU CB C 13 46.209 0.018 . . . . . . . 132 L CB . 52731 1 401 . 1 . 1 109 109 LEU N N 15 120.247 0.000 . . . . . . . 132 L N . 52731 1 402 . 1 . 1 110 110 ASN H H 1 7.418 0.000 . . . . . . . 133 N HN . 52731 1 403 . 1 . 1 110 110 ASN CA C 13 55.351 0.000 . . . . . . . 133 N CA . 52731 1 404 . 1 . 1 110 110 ASN CB C 13 40.157 0.000 . . . . . . . 133 N CB . 52731 1 405 . 1 . 1 110 110 ASN N N 15 115.238 0.000 . . . . . . . 133 N N . 52731 1 406 . 1 . 1 112 112 PRO CA C 13 62.720 0.000 . . . . . . . 135 P CA . 52731 1 407 . 1 . 1 112 112 PRO CB C 13 32.356 0.000 . . . . . . . 135 P CB . 52731 1 408 . 1 . 1 113 113 MET H H 1 9.046 0.000 . . . . . . . 136 M HN . 52731 1 409 . 1 . 1 113 113 MET CA C 13 58.083 0.003 . . . . . . . 136 M CA . 52731 1 410 . 1 . 1 113 113 MET CB C 13 29.845 0.060 . . . . . . . 136 M CB . 52731 1 411 . 1 . 1 113 113 MET N N 15 123.967 0.000 . . . . . . . 136 M N . 52731 1 412 . 1 . 1 114 114 ALA H H 1 8.993 0.000 . . . . . . . 137 A HN . 52731 1 413 . 1 . 1 114 114 ALA CA C 13 55.624 0.011 . . . . . . . 137 A CA . 52731 1 414 . 1 . 1 114 114 ALA CB C 13 18.394 0.020 . . . . . . . 137 A CB . 52731 1 415 . 1 . 1 114 114 ALA N N 15 118.583 0.000 . . . . . . . 137 A N . 52731 1 416 . 1 . 1 115 115 ALA H H 1 7.140 0.000 . . . . . . . 138 A HN . 52731 1 417 . 1 . 1 115 115 ALA CA C 13 54.410 0.011 . . . . . . . 138 A CA . 52731 1 418 . 1 . 1 115 115 ALA CB C 13 18.468 0.026 . . . . . . . 138 A CB . 52731 1 419 . 1 . 1 115 115 ALA N N 15 118.545 0.000 . . . . . . . 138 A N . 52731 1 420 . 1 . 1 116 116 ARG H H 1 7.660 0.000 . . . . . . . 139 R HN . 52731 1 421 . 1 . 1 116 116 ARG CA C 13 59.706 0.017 . . . . . . . 139 R CA . 52731 1 422 . 1 . 1 116 116 ARG CB C 13 31.913 0.004 . . . . . . . 139 R CB . 52731 1 423 . 1 . 1 116 116 ARG N N 15 118.255 0.000 . . . . . . . 139 R N . 52731 1 424 . 1 . 1 117 117 ILE H H 1 7.823 0.000 . . . . . . . 140 I HN . 52731 1 425 . 1 . 1 117 117 ILE CA C 13 65.412 0.003 . . . . . . . 140 I CA . 52731 1 426 . 1 . 1 117 117 ILE CB C 13 39.617 0.018 . . . . . . . 140 I CB . 52731 1 427 . 1 . 1 117 117 ILE N N 15 115.999 0.000 . . . . . . . 140 I N . 52731 1 428 . 1 . 1 118 118 LYS H H 1 7.308 0.000 . . . . . . . 141 K HN . 52731 1 429 . 1 . 1 118 118 LYS CA C 13 59.268 0.002 . . . . . . . 141 K CA . 52731 1 430 . 1 . 1 118 118 LYS CB C 13 32.499 0.007 . . . . . . . 141 K CB . 52731 1 431 . 1 . 1 118 118 LYS N N 15 118.136 0.000 . . . . . . . 141 K N . 52731 1 432 . 1 . 1 119 119 LEU H H 1 7.771 0.000 . . . . . . . 142 L HN . 52731 1 433 . 1 . 1 119 119 LEU CA C 13 57.782 0.001 . . . . . . . 142 L CA . 52731 1 434 . 1 . 1 119 119 LEU CB C 13 40.546 0.043 . . . . . . . 142 L CB . 52731 1 435 . 1 . 1 119 119 LEU N N 15 117.986 0.000 . . . . . . . 142 L N . 52731 1 436 . 1 . 1 120 120 LEU H H 1 7.757 0.000 . . . . . . . 143 L HN . 52731 1 437 . 1 . 1 120 120 LEU CA C 13 58.103 0.025 . . . . . . . 143 L CA . 52731 1 438 . 1 . 1 120 120 LEU CB C 13 40.752 0.079 . . . . . . . 143 L CB . 52731 1 439 . 1 . 1 120 120 LEU N N 15 118.679 0.000 . . . . . . . 143 L N . 52731 1 440 . 1 . 1 121 121 ASP H H 1 8.332 0.000 . . . . . . . 144 D HN . 52731 1 441 . 1 . 1 121 121 ASP CA C 13 58.069 0.024 . . . . . . . 144 D CA . 52731 1 442 . 1 . 1 121 121 ASP CB C 13 42.487 0.002 . . . . . . . 144 D CB . 52731 1 443 . 1 . 1 121 121 ASP N N 15 116.557 0.000 . . . . . . . 144 D N . 52731 1 444 . 1 . 1 122 122 GLU H H 1 8.079 0.000 . . . . . . . 145 E HN . 52731 1 445 . 1 . 1 122 122 GLU CA C 13 59.389 0.039 . . . . . . . 145 E CA . 52731 1 446 . 1 . 1 122 122 GLU CB C 13 29.538 0.041 . . . . . . . 145 E CB . 52731 1 447 . 1 . 1 122 122 GLU N N 15 115.777 0.000 . . . . . . . 145 E N . 52731 1 448 . 1 . 1 123 123 LEU H H 1 8.976 0.000 . . . . . . . 146 L HN . 52731 1 449 . 1 . 1 123 123 LEU CA C 13 58.032 0.009 . . . . . . . 146 L CA . 52731 1 450 . 1 . 1 123 123 LEU CB C 13 42.686 0.004 . . . . . . . 146 L CB . 52731 1 451 . 1 . 1 123 123 LEU N N 15 122.580 0.000 . . . . . . . 146 L N . 52731 1 452 . 1 . 1 124 124 LEU H H 1 8.106 0.000 . . . . . . . 147 L HN . 52731 1 453 . 1 . 1 124 124 LEU CA C 13 56.496 0.007 . . . . . . . 147 L CA . 52731 1 454 . 1 . 1 124 124 LEU CB C 13 41.680 0.109 . . . . . . . 147 L CB . 52731 1 455 . 1 . 1 124 124 LEU N N 15 115.779 0.000 . . . . . . . 147 L N . 52731 1 456 . 1 . 1 125 125 LYS H H 1 7.256 0.000 . . . . . . . 148 K HN . 52731 1 457 . 1 . 1 125 125 LYS CA C 13 58.154 0.010 . . . . . . . 148 K CA . 52731 1 458 . 1 . 1 125 125 LYS CB C 13 33.194 0.054 . . . . . . . 148 K CB . 52731 1 459 . 1 . 1 125 125 LYS N N 15 117.281 0.000 . . . . . . . 148 K N . 52731 1 460 . 1 . 1 126 126 ARG H H 1 7.716 0.000 . . . . . . . 149 R HN . 52731 1 461 . 1 . 1 126 126 ARG CA C 13 55.619 0.027 . . . . . . . 149 R CA . 52731 1 462 . 1 . 1 126 126 ARG CB C 13 30.328 0.007 . . . . . . . 149 R CB . 52731 1 463 . 1 . 1 126 126 ARG N N 15 115.957 0.000 . . . . . . . 149 R N . 52731 1 464 . 1 . 1 127 127 VAL H H 1 6.925 0.000 . . . . . . . 150 V HN . 52731 1 465 . 1 . 1 127 127 VAL CA C 13 57.249 0.000 . . . . . . . 150 V CA . 52731 1 466 . 1 . 1 127 127 VAL CB C 13 32.998 0.000 . . . . . . . 150 V CB . 52731 1 467 . 1 . 1 127 127 VAL N N 15 109.777 0.000 . . . . . . . 150 V N . 52731 1 468 . 1 . 1 128 128 PRO CA C 13 62.617 0.000 . . . . . . . 151 P CA . 52731 1 469 . 1 . 1 128 128 PRO CB C 13 32.163 0.000 . . . . . . . 151 P CB . 52731 1 470 . 1 . 1 129 129 HIS H H 1 8.671 0.000 . . . . . . . 152 H HN . 52731 1 471 . 1 . 1 129 129 HIS CA C 13 59.831 0.015 . . . . . . . 152 H CA . 52731 1 472 . 1 . 1 129 129 HIS CB C 13 30.325 0.022 . . . . . . . 152 H CB . 52731 1 473 . 1 . 1 129 129 HIS N N 15 122.365 0.000 . . . . . . . 152 H N . 52731 1 474 . 1 . 1 130 130 GLY H H 1 8.425 0.000 . . . . . . . 153 G HN . 52731 1 475 . 1 . 1 130 130 GLY CA C 13 45.061 0.000 . . . . . . . 153 G CA . 52731 1 476 . 1 . 1 130 130 GLY N N 15 116.462 0.000 . . . . . . . 153 G N . 52731 1 477 . 1 . 1 131 131 ARG H H 1 8.271 0.000 . . . . . . . 154 R HN . 52731 1 478 . 1 . 1 131 131 ARG CA C 13 50.453 0.000 . . . . . . . 154 R CA . 52731 1 479 . 1 . 1 131 131 ARG CB C 13 25.863 0.000 . . . . . . . 154 R CB . 52731 1 480 . 1 . 1 131 131 ARG N N 15 121.473 0.000 . . . . . . . 154 R N . 52731 1 481 . 1 . 1 132 132 PRO CA C 13 63.126 0.000 . . . . . . . 155 P CA . 52731 1 482 . 1 . 1 132 132 PRO CB C 13 32.827 0.000 . . . . . . . 155 P CB . 52731 1 483 . 1 . 1 133 133 VAL H H 1 8.093 0.000 . . . . . . . 156 V HN . 52731 1 484 . 1 . 1 133 133 VAL CA C 13 61.462 0.027 . . . . . . . 156 V CA . 52731 1 485 . 1 . 1 133 133 VAL CB C 13 33.757 0.034 . . . . . . . 156 V CB . 52731 1 486 . 1 . 1 133 133 VAL N N 15 116.339 0.000 . . . . . . . 156 V N . 52731 1 487 . 1 . 1 134 134 VAL H H 1 9.049 0.000 . . . . . . . 157 V HN . 52731 1 488 . 1 . 1 134 134 VAL CA C 13 59.428 0.032 . . . . . . . 157 V CA . 52731 1 489 . 1 . 1 134 134 VAL CB C 13 34.212 0.073 . . . . . . . 157 V CB . 52731 1 490 . 1 . 1 134 134 VAL N N 15 126.859 0.000 . . . . . . . 157 V N . 52731 1 491 . 1 . 1 135 135 GLN H H 1 9.145 0.000 . . . . . . . 158 Q HN . 52731 1 492 . 1 . 1 135 135 GLN CA C 13 53.416 0.036 . . . . . . . 158 Q CA . 52731 1 493 . 1 . 1 135 135 GLN CB C 13 34.397 0.037 . . . . . . . 158 Q CB . 52731 1 494 . 1 . 1 135 135 GLN N N 15 127.628 0.000 . . . . . . . 158 Q N . 52731 1 495 . 1 . 1 136 136 ILE H H 1 7.341 0.000 . . . . . . . 159 I HN . 52731 1 496 . 1 . 1 136 136 ILE CA C 13 58.836 0.020 . . . . . . . 159 I CA . 52731 1 497 . 1 . 1 136 136 ILE CB C 13 39.865 0.005 . . . . . . . 159 I CB . 52731 1 498 . 1 . 1 136 136 ILE N N 15 124.070 0.000 . . . . . . . 159 I N . 52731 1 499 . 1 . 1 137 137 SER H H 1 9.260 0.000 . . . . . . . 160 S HN . 52731 1 500 . 1 . 1 137 137 SER CA C 13 57.727 0.020 . . . . . . . 160 S CA . 52731 1 501 . 1 . 1 137 137 SER CB C 13 64.758 0.051 . . . . . . . 160 S CB . 52731 1 502 . 1 . 1 137 137 SER N N 15 124.086 0.000 . . . . . . . 160 S N . 52731 1 503 . 1 . 1 138 138 TYR H H 1 8.143 0.000 . . . . . . . 161 Y HN . 52731 1 504 . 1 . 1 138 138 TYR CA C 13 57.245 0.011 . . . . . . . 161 Y CA . 52731 1 505 . 1 . 1 138 138 TYR CB C 13 40.025 0.042 . . . . . . . 161 Y CB . 52731 1 506 . 1 . 1 138 138 TYR N N 15 117.087 0.000 . . . . . . . 161 Y N . 52731 1 507 . 1 . 1 139 139 GLY H H 1 8.496 0.000 . . . . . . . 162 G HN . 52731 1 508 . 1 . 1 139 139 GLY CA C 13 44.591 0.000 . . . . . . . 162 G CA . 52731 1 509 . 1 . 1 139 139 GLY N N 15 110.802 0.000 . . . . . . . 162 G N . 52731 1 510 . 1 . 1 140 140 PRO CA C 13 64.774 0.000 . . . . . . . 163 P CA . 52731 1 511 . 1 . 1 140 140 PRO CB C 13 32.584 0.000 . . . . . . . 163 P CB . 52731 1 512 . 1 . 1 141 141 ILE H H 1 7.335 0.000 . . . . . . . 164 I HN . 52731 1 513 . 1 . 1 141 141 ILE CA C 13 59.184 0.006 . . . . . . . 164 I CA . 52731 1 514 . 1 . 1 141 141 ILE CB C 13 40.516 0.068 . . . . . . . 164 I CB . 52731 1 515 . 1 . 1 141 141 ILE N N 15 113.857 0.000 . . . . . . . 164 I N . 52731 1 516 . 1 . 1 142 142 SER H H 1 8.215 0.000 . . . . . . . 165 S HN . 52731 1 517 . 1 . 1 142 142 SER CA C 13 55.015 0.000 . . . . . . . 165 S CA . 52731 1 518 . 1 . 1 142 142 SER CB C 13 63.512 0.000 . . . . . . . 165 S CB . 52731 1 519 . 1 . 1 142 142 SER N N 15 122.444 0.000 . . . . . . . 165 S N . 52731 1 520 . 1 . 1 143 143 PRO CA C 13 63.494 0.000 . . . . . . . 166 P CA . 52731 1 521 . 1 . 1 143 143 PRO CB C 13 31.656 0.000 . . . . . . . 166 P CB . 52731 1 522 . 1 . 1 144 144 ILE H H 1 6.714 0.000 . . . . . . . 167 I HN . 52731 1 523 . 1 . 1 144 144 ILE CA C 13 60.864 0.030 . . . . . . . 167 I CA . 52731 1 524 . 1 . 1 144 144 ILE CB C 13 40.242 0.020 . . . . . . . 167 I CB . 52731 1 525 . 1 . 1 144 144 ILE N N 15 116.869 0.000 . . . . . . . 167 I N . 52731 1 526 . 1 . 1 145 145 VAL H H 1 6.976 0.000 . . . . . . . 168 V HN . 52731 1 527 . 1 . 1 145 145 VAL CA C 13 61.615 0.019 . . . . . . . 168 V CA . 52731 1 528 . 1 . 1 145 145 VAL CB C 13 32.874 0.050 . . . . . . . 168 V CB . 52731 1 529 . 1 . 1 145 145 VAL N N 15 125.497 0.000 . . . . . . . 168 V N . 52731 1 530 . 1 . 1 146 146 ALA H H 1 8.239 0.000 . . . . . . . 169 A HN . 52731 1 531 . 1 . 1 146 146 ALA CA C 13 53.944 0.011 . . . . . . . 169 A CA . 52731 1 532 . 1 . 1 146 146 ALA CB C 13 18.836 0.019 . . . . . . . 169 A CB . 52731 1 533 . 1 . 1 146 146 ALA N N 15 125.679 0.000 . . . . . . . 169 A N . 52731 1 534 . 1 . 1 147 147 GLN H H 1 8.198 0.000 . . . . . . . 170 Q HN . 52731 1 535 . 1 . 1 147 147 GLN CA C 13 53.247 0.000 . . . . . . . 170 Q CA . 52731 1 536 . 1 . 1 147 147 GLN CB C 13 30.529 0.000 . . . . . . . 170 Q CB . 52731 1 537 . 1 . 1 147 147 GLN N N 15 122.119 0.000 . . . . . . . 170 Q N . 52731 1 538 . 1 . 1 151 151 TYR CA C 13 55.386 0.000 . . . . . . . 174 Y CA . 52731 1 539 . 1 . 1 151 151 TYR CB C 13 40.073 0.000 . . . . . . . 174 Y CB . 52731 1 540 . 1 . 1 152 152 HIS H H 1 9.352 0.000 . . . . . . . 175 H HN . 52731 1 541 . 1 . 1 152 152 HIS CA C 13 54.684 0.028 . . . . . . . 175 H CA . 52731 1 542 . 1 . 1 152 152 HIS CB C 13 32.992 0.032 . . . . . . . 175 H CB . 52731 1 543 . 1 . 1 152 152 HIS N N 15 118.709 0.000 . . . . . . . 175 H N . 52731 1 544 . 1 . 1 153 153 ILE H H 1 8.433 0.000 . . . . . . . 176 I HN . 52731 1 545 . 1 . 1 153 153 ILE CA C 13 61.638 0.026 . . . . . . . 176 I CA . 52731 1 546 . 1 . 1 153 153 ILE CB C 13 39.925 0.046 . . . . . . . 176 I CB . 52731 1 547 . 1 . 1 153 153 ILE N N 15 123.577 0.000 . . . . . . . 176 I N . 52731 1 548 . 1 . 1 154 154 ARG H H 1 8.931 0.000 . . . . . . . 177 R HN . 52731 1 549 . 1 . 1 154 154 ARG CA C 13 54.707 0.006 . . . . . . . 177 R CA . 52731 1 550 . 1 . 1 154 154 ARG CB C 13 33.017 0.014 . . . . . . . 177 R CB . 52731 1 551 . 1 . 1 154 154 ARG N N 15 127.418 0.000 . . . . . . . 177 R N . 52731 1 552 . 1 . 1 155 155 HIS H H 1 9.057 0.000 . . . . . . . 178 H HN . 52731 1 553 . 1 . 1 155 155 HIS CA C 13 57.603 0.007 . . . . . . . 178 H CA . 52731 1 554 . 1 . 1 155 155 HIS CB C 13 30.055 0.045 . . . . . . . 178 H CB . 52731 1 555 . 1 . 1 155 155 HIS N N 15 126.017 0.000 . . . . . . . 178 H N . 52731 1 556 . 1 . 1 156 156 PHE H H 1 8.339 0.000 . . . . . . . 179 F HN . 52731 1 557 . 1 . 1 156 156 PHE CA C 13 57.283 0.013 . . . . . . . 179 F CA . 52731 1 558 . 1 . 1 156 156 PHE CB C 13 40.778 0.013 . . . . . . . 179 F CB . 52731 1 559 . 1 . 1 156 156 PHE N N 15 130.717 0.000 . . . . . . . 179 F N . 52731 1 560 . 1 . 1 157 157 ASP H H 1 7.064 0.000 . . . . . . . 180 D HN . 52731 1 561 . 1 . 1 157 157 ASP CA C 13 53.552 0.025 . . . . . . . 180 D CA . 52731 1 562 . 1 . 1 157 157 ASP CB C 13 44.791 0.003 . . . . . . . 180 D CB . 52731 1 563 . 1 . 1 157 157 ASP N N 15 113.647 0.000 . . . . . . . 180 D N . 52731 1 564 . 1 . 1 158 158 PHE H H 1 8.931 0.000 . . . . . . . 181 F HN . 52731 1 565 . 1 . 1 158 158 PHE CA C 13 55.529 0.001 . . . . . . . 181 F CA . 52731 1 566 . 1 . 1 158 158 PHE CB C 13 41.279 0.007 . . . . . . . 181 F CB . 52731 1 567 . 1 . 1 158 158 PHE N N 15 121.058 0.000 . . . . . . . 181 F N . 52731 1 568 . 1 . 1 159 159 ILE H H 1 9.087 0.000 . . . . . . . 182 I HN . 52731 1 569 . 1 . 1 159 159 ILE CA C 13 59.520 0.005 . . . . . . . 182 I CA . 52731 1 570 . 1 . 1 159 159 ILE CB C 13 38.284 0.010 . . . . . . . 182 I CB . 52731 1 571 . 1 . 1 159 159 ILE N N 15 129.165 0.000 . . . . . . . 182 I N . 52731 1 572 . 1 . 1 160 160 VAL H H 1 7.848 0.000 . . . . . . . 183 V HN . 52731 1 573 . 1 . 1 160 160 VAL CA C 13 63.904 0.010 . . . . . . . 183 V CA . 52731 1 574 . 1 . 1 160 160 VAL CB C 13 31.770 0.002 . . . . . . . 183 V CB . 52731 1 575 . 1 . 1 160 160 VAL N N 15 126.032 0.000 . . . . . . . 183 V N . 52731 1 576 . 1 . 1 161 161 ARG H H 1 7.242 0.000 . . . . . . . 184 R HN . 52731 1 577 . 1 . 1 161 161 ARG CA C 13 55.344 0.002 . . . . . . . 184 R CA . 52731 1 578 . 1 . 1 161 161 ARG CB C 13 28.909 0.005 . . . . . . . 184 R CB . 52731 1 579 . 1 . 1 161 161 ARG N N 15 119.170 0.000 . . . . . . . 184 R N . 52731 1 580 . 1 . 1 162 162 ASN H H 1 7.533 0.000 . . . . . . . 185 N HN . 52731 1 581 . 1 . 1 162 162 ASN CA C 13 53.725 0.006 . . . . . . . 185 N CA . 52731 1 582 . 1 . 1 162 162 ASN CB C 13 42.561 0.000 . . . . . . . 185 N CB . 52731 1 583 . 1 . 1 162 162 ASN N N 15 120.443 0.000 . . . . . . . 185 N N . 52731 1 584 . 1 . 1 163 163 ILE H H 1 8.246 0.000 . . . . . . . 186 I HN . 52731 1 585 . 1 . 1 163 163 ILE CA C 13 57.724 0.000 . . . . . . . 186 I CA . 52731 1 586 . 1 . 1 163 163 ILE CB C 13 38.836 0.000 . . . . . . . 186 I CB . 52731 1 587 . 1 . 1 163 163 ILE N N 15 124.142 0.000 . . . . . . . 186 I N . 52731 1 588 . 1 . 1 165 165 PRO CA C 13 65.244 0.000 . . . . . . . 188 P CA . 52731 1 589 . 1 . 1 165 165 PRO CB C 13 33.037 0.000 . . . . . . . 188 P CB . 52731 1 590 . 1 . 1 166 166 ALA H H 1 7.789 0.000 . . . . . . . 189 A HN . 52731 1 591 . 1 . 1 166 166 ALA CA C 13 51.377 0.033 . . . . . . . 189 A CA . 52731 1 592 . 1 . 1 166 166 ALA CB C 13 22.499 0.040 . . . . . . . 189 A CB . 52731 1 593 . 1 . 1 166 166 ALA N N 15 124.524 0.000 . . . . . . . 189 A N . 52731 1 594 . 1 . 1 167 167 GLN H H 1 8.712 0.000 . . . . . . . 190 Q HN . 52731 1 595 . 1 . 1 167 167 GLN CA C 13 54.460 0.001 . . . . . . . 190 Q CA . 52731 1 596 . 1 . 1 167 167 GLN CB C 13 30.287 0.007 . . . . . . . 190 Q CB . 52731 1 597 . 1 . 1 167 167 GLN N N 15 120.413 0.000 . . . . . . . 190 Q N . 52731 1 598 . 1 . 1 168 168 LEU H H 1 8.329 0.000 . . . . . . . 191 L HN . 52731 1 599 . 1 . 1 168 168 LEU CA C 13 52.643 0.008 . . . . . . . 191 L CA . 52731 1 600 . 1 . 1 168 168 LEU CB C 13 45.139 0.009 . . . . . . . 191 L CB . 52731 1 601 . 1 . 1 168 168 LEU N N 15 118.829 0.000 . . . . . . . 191 L N . 52731 1 602 . 1 . 1 169 169 TRP H H 1 8.626 0.000 . . . . . . . 192 W HN . 52731 1 603 . 1 . 1 169 169 TRP HE1 H 1 9.862 0.000 . . . . . . . 192 W HE1 . 52731 1 604 . 1 . 1 169 169 TRP CA C 13 55.299 0.007 . . . . . . . 192 W CA . 52731 1 605 . 1 . 1 169 169 TRP CB C 13 33.570 0.083 . . . . . . . 192 W CB . 52731 1 606 . 1 . 1 169 169 TRP N N 15 124.381 0.000 . . . . . . . 192 W N . 52731 1 607 . 1 . 1 169 169 TRP NE1 N 15 129.589 0.000 . . . . . . . 192 W NE1 . 52731 1 608 . 1 . 1 170 170 THR H H 1 8.989 0.000 . . . . . . . 193 T HN . 52731 1 609 . 1 . 1 170 170 THR CA C 13 59.279 0.001 . . . . . . . 193 T CA . 52731 1 610 . 1 . 1 170 170 THR CB C 13 71.362 0.028 . . . . . . . 193 T CB . 52731 1 611 . 1 . 1 170 170 THR N N 15 111.112 0.000 . . . . . . . 193 T N . 52731 1 612 . 1 . 1 171 171 TYR H H 1 8.795 0.000 . . . . . . . 194 Y HN . 52731 1 613 . 1 . 1 171 171 TYR CA C 13 55.823 0.022 . . . . . . . 194 Y CA . 52731 1 614 . 1 . 1 171 171 TYR CB C 13 42.895 0.047 . . . . . . . 194 Y CB . 52731 1 615 . 1 . 1 171 171 TYR N N 15 121.702 0.000 . . . . . . . 194 Y N . 52731 1 616 . 1 . 1 172 172 THR H H 1 8.014 0.000 . . . . . . . 195 T HN . 52731 1 617 . 1 . 1 172 172 THR CA C 13 59.261 0.009 . . . . . . . 195 T CA . 52731 1 618 . 1 . 1 172 172 THR CB C 13 72.406 0.028 . . . . . . . 195 T CB . 52731 1 619 . 1 . 1 172 172 THR N N 15 110.032 0.000 . . . . . . . 195 T N . 52731 1 620 . 1 . 1 173 173 ARG H H 1 9.305 0.000 . . . . . . . 196 R HN . 52731 1 621 . 1 . 1 173 173 ARG CA C 13 56.130 0.002 . . . . . . . 196 R CA . 52731 1 622 . 1 . 1 173 173 ARG CB C 13 29.818 0.017 . . . . . . . 196 R CB . 52731 1 623 . 1 . 1 173 173 ARG N N 15 123.371 0.000 . . . . . . . 196 R N . 52731 1 624 . 1 . 1 174 174 ALA H H 1 6.934 0.000 . . . . . . . 197 A HN . 52731 1 625 . 1 . 1 174 174 ALA CA C 13 53.750 0.000 . . . . . . . 197 A CA . 52731 1 626 . 1 . 1 174 174 ALA CB C 13 19.691 0.000 . . . . . . . 197 A CB . 52731 1 627 . 1 . 1 174 174 ALA N N 15 133.474 0.000 . . . . . . . 197 A N . 52731 1 stop_ save_