data_50388 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50388 _Entry.Title ; 1H, 13C, and 15N backbone chemical shift assignments of the macrodomain of SARS-CoV-2 non-structural protein 3b bound to ADPr ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-13 _Entry.Accession_date 2020-07-13 _Entry.Last_release_date 2020-07-13 _Entry.Original_release_date 2020-07-13 _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 Harald Schwalbe . . . . 50388 2 Sridhar Sreeramulu . . . . 50388 3 Lucia Banci . . . . 50388 4 Fancesca Cantini . . . . 50388 5 Christian Richter . . . . 50388 6 Frank Lohr . . . . 50388 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50388 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 437 50388 '15N chemical shifts' 145 50388 '1H chemical shifts' 145 50388 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-12-23 2020-07-13 update BMRB 'update entry citation' 50388 1 . . 2020-08-19 2020-07-13 original author 'original release' 50388 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50387 'macrodomain of SARS-CoV-2 non-structural protein 3b, apo form' 50388 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50388 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32803496 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N backbone chemical shift assignments of the apo and the ADP-ribose bound forms of the macrodomain of SARS-CoV-2 non-structural protein 3b ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 339 _Citation.Page_last 346 _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 Francesca Cantini . . . . 50388 1 2 Lucia Banco . . . . 50388 1 3 Nadide Altincekic . . . . 50388 1 4 Jasleen Bains . K. . . 50388 1 5 Karthikeyan Dhamotharan . . . . 50388 1 6 Christin Fuks . . . . 50388 1 7 Santosh Gande . L. . . 50388 1 8 Bruno Hargittay . . . . 50388 1 9 Marie Hutchison . T. . . 50388 1 10 Sophie Korn . M. . . 50388 1 11 Nina Kubatova . . . . 50388 1 12 Felicitas Kutz . . . . 50388 1 13 Nathalie Meiser . . . . 50388 1 14 Verena Linhardt . . . . 50388 1 15 Dennis Pyper . J. . . 50388 1 16 Boris Furtig . . . . 50388 1 17 Martin Hengesbach . . . . 50388 1 18 Frank Lohr . . . . 50388 1 19 Nusrat Qureshi . S. . . 50388 1 20 Christian Richter . . . . 50388 1 21 Krishna Saxena . . . . 50388 1 22 Andreas Schlundt . . . . 50388 1 23 Harald Schwalbe . . . . 50388 1 24 Sridhar Sreeramulu . . . . 50388 1 25 Jan-Niklas Tants . . . . 50388 1 26 Anna Wacker . . . . 50388 1 27 Julia Weigand . E. . . 50388 1 28 Jens Wohnert . . . . 50388 1 29 Aikaterini Tsika . C. . . 50388 1 30 Nikolaos Fourkiotis . K. . . 50388 1 31 Georgios Spyroulias . A. . . 50388 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID COVID19-NMR 50388 1 Macrodomain 50388 1 'Non-structural protein' 50388 1 'Protein drugability' 50388 1 SARS-CoV-2 50388 1 'Solution NMR-spectroscopy' 50388 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50388 _Assembly.ID 1 _Assembly.Name Nsp3b_ADPr _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 Nsp3b 1 $entity_1 . . yes native no no . . . 50388 1 2 APRr 2 $entity_APR . . no native no no . . . 50388 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50388 _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 ; GHMVNSFSGYLKLTDNVYIK NADIVEEAKKVKPTVVVNAA NVYLKHGGGVAGALNKATNN AMQVESDDYIATNGPLKVGG SCVLSGHNLAKHCLHVVGPN VNKGEDIQLLKSAYENFNQH EVLLAPLLSAGIFGADPIHS LRVCVDTVRTNVYLAVFDKN LYDKLVSSFLEMK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; First three residues are artificial residues from TEV cleavage (G-2, H-1, M0), full-length Nsp3 primary sequence is V207 to K376 within the full-length Nsp3. ; _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB MN908947.3 . . . . . . . . . . . . . . . . 50388 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 -2 GLY . 50388 1 2 -1 HIS . 50388 1 3 0 MET . 50388 1 4 1 VAL . 50388 1 5 2 ASN . 50388 1 6 3 SER . 50388 1 7 4 PHE . 50388 1 8 5 SER . 50388 1 9 6 GLY . 50388 1 10 7 TYR . 50388 1 11 8 LEU . 50388 1 12 9 LYS . 50388 1 13 10 LEU . 50388 1 14 11 THR . 50388 1 15 12 ASP . 50388 1 16 13 ASN . 50388 1 17 14 VAL . 50388 1 18 15 TYR . 50388 1 19 16 ILE . 50388 1 20 17 LYS . 50388 1 21 18 ASN . 50388 1 22 19 ALA . 50388 1 23 20 ASP . 50388 1 24 21 ILE . 50388 1 25 22 VAL . 50388 1 26 23 GLU . 50388 1 27 24 GLU . 50388 1 28 25 ALA . 50388 1 29 26 LYS . 50388 1 30 27 LYS . 50388 1 31 28 VAL . 50388 1 32 29 LYS . 50388 1 33 30 PRO . 50388 1 34 31 THR . 50388 1 35 32 VAL . 50388 1 36 33 VAL . 50388 1 37 34 VAL . 50388 1 38 35 ASN . 50388 1 39 36 ALA . 50388 1 40 37 ALA . 50388 1 41 38 ASN . 50388 1 42 39 VAL . 50388 1 43 40 TYR . 50388 1 44 41 LEU . 50388 1 45 42 LYS . 50388 1 46 43 HIS . 50388 1 47 44 GLY . 50388 1 48 45 GLY . 50388 1 49 46 GLY . 50388 1 50 47 VAL . 50388 1 51 48 ALA . 50388 1 52 49 GLY . 50388 1 53 50 ALA . 50388 1 54 51 LEU . 50388 1 55 52 ASN . 50388 1 56 53 LYS . 50388 1 57 54 ALA . 50388 1 58 55 THR . 50388 1 59 56 ASN . 50388 1 60 57 ASN . 50388 1 61 58 ALA . 50388 1 62 59 MET . 50388 1 63 60 GLN . 50388 1 64 61 VAL . 50388 1 65 62 GLU . 50388 1 66 63 SER . 50388 1 67 64 ASP . 50388 1 68 65 ASP . 50388 1 69 66 TYR . 50388 1 70 67 ILE . 50388 1 71 68 ALA . 50388 1 72 69 THR . 50388 1 73 70 ASN . 50388 1 74 71 GLY . 50388 1 75 72 PRO . 50388 1 76 73 LEU . 50388 1 77 74 LYS . 50388 1 78 75 VAL . 50388 1 79 76 GLY . 50388 1 80 77 GLY . 50388 1 81 78 SER . 50388 1 82 79 CYS . 50388 1 83 80 VAL . 50388 1 84 81 LEU . 50388 1 85 82 SER . 50388 1 86 83 GLY . 50388 1 87 84 HIS . 50388 1 88 85 ASN . 50388 1 89 86 LEU . 50388 1 90 87 ALA . 50388 1 91 88 LYS . 50388 1 92 89 HIS . 50388 1 93 90 CYS . 50388 1 94 91 LEU . 50388 1 95 92 HIS . 50388 1 96 93 VAL . 50388 1 97 94 VAL . 50388 1 98 95 GLY . 50388 1 99 96 PRO . 50388 1 100 97 ASN . 50388 1 101 98 VAL . 50388 1 102 99 ASN . 50388 1 103 100 LYS . 50388 1 104 101 GLY . 50388 1 105 102 GLU . 50388 1 106 103 ASP . 50388 1 107 104 ILE . 50388 1 108 105 GLN . 50388 1 109 106 LEU . 50388 1 110 107 LEU . 50388 1 111 108 LYS . 50388 1 112 109 SER . 50388 1 113 110 ALA . 50388 1 114 111 TYR . 50388 1 115 112 GLU . 50388 1 116 113 ASN . 50388 1 117 114 PHE . 50388 1 118 115 ASN . 50388 1 119 116 GLN . 50388 1 120 117 HIS . 50388 1 121 118 GLU . 50388 1 122 119 VAL . 50388 1 123 120 LEU . 50388 1 124 121 LEU . 50388 1 125 122 ALA . 50388 1 126 123 PRO . 50388 1 127 124 LEU . 50388 1 128 125 LEU . 50388 1 129 126 SER . 50388 1 130 127 ALA . 50388 1 131 128 GLY . 50388 1 132 129 ILE . 50388 1 133 130 PHE . 50388 1 134 131 GLY . 50388 1 135 132 ALA . 50388 1 136 133 ASP . 50388 1 137 134 PRO . 50388 1 138 135 ILE . 50388 1 139 136 HIS . 50388 1 140 137 SER . 50388 1 141 138 LEU . 50388 1 142 139 ARG . 50388 1 143 140 VAL . 50388 1 144 141 CYS . 50388 1 145 142 VAL . 50388 1 146 143 ASP . 50388 1 147 144 THR . 50388 1 148 145 VAL . 50388 1 149 146 ARG . 50388 1 150 147 THR . 50388 1 151 148 ASN . 50388 1 152 149 VAL . 50388 1 153 150 TYR . 50388 1 154 151 LEU . 50388 1 155 152 ALA . 50388 1 156 153 VAL . 50388 1 157 154 PHE . 50388 1 158 155 ASP . 50388 1 159 156 LYS . 50388 1 160 157 ASN . 50388 1 161 158 LEU . 50388 1 162 159 TYR . 50388 1 163 160 ASP . 50388 1 164 161 LYS . 50388 1 165 162 LEU . 50388 1 166 163 VAL . 50388 1 167 164 SER . 50388 1 168 165 SER . 50388 1 169 166 PHE . 50388 1 170 167 LEU . 50388 1 171 168 GLU . 50388 1 172 169 MET . 50388 1 173 170 LYS . 50388 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 50388 1 . HIS 2 2 50388 1 . MET 3 3 50388 1 . VAL 4 4 50388 1 . ASN 5 5 50388 1 . SER 6 6 50388 1 . PHE 7 7 50388 1 . SER 8 8 50388 1 . GLY 9 9 50388 1 . TYR 10 10 50388 1 . LEU 11 11 50388 1 . LYS 12 12 50388 1 . LEU 13 13 50388 1 . THR 14 14 50388 1 . ASP 15 15 50388 1 . ASN 16 16 50388 1 . VAL 17 17 50388 1 . TYR 18 18 50388 1 . ILE 19 19 50388 1 . LYS 20 20 50388 1 . ASN 21 21 50388 1 . ALA 22 22 50388 1 . ASP 23 23 50388 1 . ILE 24 24 50388 1 . VAL 25 25 50388 1 . GLU 26 26 50388 1 . GLU 27 27 50388 1 . ALA 28 28 50388 1 . LYS 29 29 50388 1 . LYS 30 30 50388 1 . VAL 31 31 50388 1 . LYS 32 32 50388 1 . PRO 33 33 50388 1 . THR 34 34 50388 1 . VAL 35 35 50388 1 . VAL 36 36 50388 1 . VAL 37 37 50388 1 . ASN 38 38 50388 1 . ALA 39 39 50388 1 . ALA 40 40 50388 1 . ASN 41 41 50388 1 . VAL 42 42 50388 1 . TYR 43 43 50388 1 . LEU 44 44 50388 1 . LYS 45 45 50388 1 . HIS 46 46 50388 1 . GLY 47 47 50388 1 . GLY 48 48 50388 1 . GLY 49 49 50388 1 . VAL 50 50 50388 1 . ALA 51 51 50388 1 . GLY 52 52 50388 1 . ALA 53 53 50388 1 . LEU 54 54 50388 1 . ASN 55 55 50388 1 . LYS 56 56 50388 1 . ALA 57 57 50388 1 . THR 58 58 50388 1 . ASN 59 59 50388 1 . ASN 60 60 50388 1 . ALA 61 61 50388 1 . MET 62 62 50388 1 . GLN 63 63 50388 1 . VAL 64 64 50388 1 . GLU 65 65 50388 1 . SER 66 66 50388 1 . ASP 67 67 50388 1 . ASP 68 68 50388 1 . TYR 69 69 50388 1 . ILE 70 70 50388 1 . ALA 71 71 50388 1 . THR 72 72 50388 1 . ASN 73 73 50388 1 . GLY 74 74 50388 1 . PRO 75 75 50388 1 . LEU 76 76 50388 1 . LYS 77 77 50388 1 . VAL 78 78 50388 1 . GLY 79 79 50388 1 . GLY 80 80 50388 1 . SER 81 81 50388 1 . CYS 82 82 50388 1 . VAL 83 83 50388 1 . LEU 84 84 50388 1 . SER 85 85 50388 1 . GLY 86 86 50388 1 . HIS 87 87 50388 1 . ASN 88 88 50388 1 . LEU 89 89 50388 1 . ALA 90 90 50388 1 . LYS 91 91 50388 1 . HIS 92 92 50388 1 . CYS 93 93 50388 1 . LEU 94 94 50388 1 . HIS 95 95 50388 1 . VAL 96 96 50388 1 . VAL 97 97 50388 1 . GLY 98 98 50388 1 . PRO 99 99 50388 1 . ASN 100 100 50388 1 . VAL 101 101 50388 1 . ASN 102 102 50388 1 . LYS 103 103 50388 1 . GLY 104 104 50388 1 . GLU 105 105 50388 1 . ASP 106 106 50388 1 . ILE 107 107 50388 1 . GLN 108 108 50388 1 . LEU 109 109 50388 1 . LEU 110 110 50388 1 . LYS 111 111 50388 1 . SER 112 112 50388 1 . ALA 113 113 50388 1 . TYR 114 114 50388 1 . GLU 115 115 50388 1 . ASN 116 116 50388 1 . PHE 117 117 50388 1 . ASN 118 118 50388 1 . GLN 119 119 50388 1 . HIS 120 120 50388 1 . GLU 121 121 50388 1 . VAL 122 122 50388 1 . LEU 123 123 50388 1 . LEU 124 124 50388 1 . ALA 125 125 50388 1 . PRO 126 126 50388 1 . LEU 127 127 50388 1 . LEU 128 128 50388 1 . SER 129 129 50388 1 . ALA 130 130 50388 1 . GLY 131 131 50388 1 . ILE 132 132 50388 1 . PHE 133 133 50388 1 . GLY 134 134 50388 1 . ALA 135 135 50388 1 . ASP 136 136 50388 1 . PRO 137 137 50388 1 . ILE 138 138 50388 1 . HIS 139 139 50388 1 . SER 140 140 50388 1 . LEU 141 141 50388 1 . ARG 142 142 50388 1 . VAL 143 143 50388 1 . CYS 144 144 50388 1 . VAL 145 145 50388 1 . ASP 146 146 50388 1 . THR 147 147 50388 1 . VAL 148 148 50388 1 . ARG 149 149 50388 1 . THR 150 150 50388 1 . ASN 151 151 50388 1 . VAL 152 152 50388 1 . TYR 153 153 50388 1 . LEU 154 154 50388 1 . ALA 155 155 50388 1 . VAL 156 156 50388 1 . PHE 157 157 50388 1 . ASP 158 158 50388 1 . LYS 159 159 50388 1 . ASN 160 160 50388 1 . LEU 161 161 50388 1 . TYR 162 162 50388 1 . ASP 163 163 50388 1 . LYS 164 164 50388 1 . LEU 165 165 50388 1 . VAL 166 166 50388 1 . SER 167 167 50388 1 . SER 168 168 50388 1 . PHE 169 169 50388 1 . LEU 170 170 50388 1 . GLU 171 171 50388 1 . MET 172 172 50388 1 . LYS 173 173 50388 1 stop_ save_ save_entity_APR _Entity.Sf_category entity _Entity.Sf_framecode entity_APR _Entity.Entry_ID 50388 _Entity.ID 2 _Entity.BMRB_code APR _Entity.Name ADENOSINE-5-DIPHOSPHORIBOSE _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 APR _Entity.Nonpolymer_comp_label $chem_comp_APR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 559.316 _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 ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50388 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50388 2 APR 'Three letter code' 50388 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 APR $chem_comp_APR 50388 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 50388 _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 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50388 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 50388 _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 . . . plasmid . . pET28a(+) . . . 50388 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_APR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_APR _Chem_comp.Entry_ID 50388 _Chem_comp.ID APR _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5-DIPHOSPHORIBOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code APR _Chem_comp.PDB_code APR _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 APR _Chem_comp.Number_atoms_all 59 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/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 'C15 H23 N5 O14 P2' _Chem_comp.Formula_weight 559.316 _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 1G9Q _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/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; InChI InChI 1.03 50388 APR Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50388 APR Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O SMILES CACTVS 3.341 50388 APR O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O SMILES ACDLabs 10.04 50388 APR SRNWOUGRCWSEMX-KEOHHSTQSA-N InChIKey InChI 1.03 50388 APR c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50388 APR c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50388 APR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 50388 APR ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50388 APR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 57.304 . 21.677 . 3.126 . 2.348 -0.932 9.041 1 . 50388 APR C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 58.333 . 20.780 . 2.780 . 1.265 -1.622 8.731 2 . 50388 APR N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 58.815 . 19.783 . 3.523 . 0.592 -1.418 7.618 3 . 50388 APR C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 58.161 . 19.655 . 4.774 . 0.984 -0.493 6.749 4 . 50388 APR C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 57.100 . 20.441 . 5.267 . 2.128 0.271 7.035 5 . 50388 APR C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 56.684 . 21.562 . 4.396 . 2.816 0.012 8.233 6 . 50388 APR N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 55.837 . 22.531 . 4.767 . 3.952 0.730 8.566 7 . 50388 APR N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 56.714 . 19.987 . 6.521 . 2.307 1.124 5.999 8 . 50388 APR C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 57.592 . 19.016 . 6.814 . 1.365 0.943 5.120 9 . 50388 APR N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 58.523 . 18.831 . 5.825 . 0.523 -0.044 5.537 10 . 50388 APR C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 59.925 . 18.013 . 5.799 . -0.656 -0.537 4.822 11 . 50388 APR C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 60.873 . 18.577 . 6.883 . -1.902 0.290 5.207 12 . 50388 APR O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 62.159 . 18.740 . 6.323 . -2.672 -0.385 6.202 13 . 50388 APR C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 60.931 . 17.488 . 8.019 . -2.700 0.400 3.886 14 . 50388 APR O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 62.274 . 17.237 . 8.416 . -3.986 -0.206 4.025 15 . 50388 APR O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 59.714 . 16.695 . 6.161 . -0.502 -0.338 3.400 16 . 50388 APR C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 60.320 . 16.270 . 7.470 . -1.842 -0.377 2.863 17 . 50388 APR C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 59.249 . 15.847 . 8.393 . -1.888 0.307 1.496 18 . 50388 APR O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 58.071 . 15.548 . 7.636 . -1.032 -0.386 0.586 19 . 50388 APR PA PA PA PA . P . . S 0 . . . 1 no no . . . . 56.778 . 15.038 . 8.330 . -1.129 0.384 -0.823 20 . 50388 APR O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 56.709 . 13.669 . 8.178 . -0.686 1.786 -0.651 21 . 50388 APR O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 55.711 . 15.657 . 7.705 . -2.652 0.362 -1.343 22 . 50388 APR O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 56.727 . 15.443 . 9.983 . -0.183 -0.348 -1.901 23 . 50388 APR PB PB PB PB . P . . R 0 . . . 1 no no . . . . 56.585 . 16.854 . 10.752 . -0.328 0.470 -3.280 24 . 50388 APR O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 57.185 . 17.940 . 9.929 . 0.101 1.871 -3.069 25 . 50388 APR O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 57.257 . 16.795 . 12.071 . -1.865 0.447 -3.758 26 . 50388 APR O5D O5D O5D RO5* . O . . N 0 . . . 1 no no . . . . 54.938 . 17.195 . 10.904 . 0.595 -0.210 -4.408 27 . 50388 APR C5D C5D C5D RC5* . C . . N 0 . . . 1 no no . . . . 54.343 . 16.628 . 12.167 . 0.423 0.556 -5.601 28 . 50388 APR O4D O4D O4D RO4* . O . . N 0 . . . 1 no no . . . . 54.107 . 19.129 . 12.819 . 0.853 -1.385 -6.996 29 . 50388 APR O1D O1D O1D RO1* . O . . N 0 . . . 1 no no . . . . 52.862 . 20.438 . 11.386 . 0.208 -2.680 -8.863 30 . 50388 APR C1D C1D C1D RC1* . C . . R 0 . . . 1 no no . . . . 52.834 . 19.759 . 12.610 . 1.030 -1.602 -8.412 31 . 50388 APR O2D O2D O2D RO2* . O . . N 0 . . . 1 no no . . . . 50.542 . 19.075 . 13.137 . 1.185 -0.064 -10.319 32 . 50388 APR C2D C2D C2D RC2* . C . . R 0 . . . 1 no no . . . . 51.779 . 18.629 . 12.553 . 0.574 -0.261 -9.042 33 . 50388 APR O3D O3D O3D RO3* . O . . N 0 . . . 1 no no . . . . 51.951 . 17.595 . 14.816 . 2.341 1.326 -8.446 34 . 50388 APR C3D C3D C3D RC3* . C . . S 0 . . . 1 no no . . . . 52.364 . 17.465 . 13.367 . 1.096 0.775 -8.014 35 . 50388 APR C4D C4D C4D RC4* . C . . R 0 . . . 1 no no . . . . 53.842 . 17.623 . 13.261 . 1.279 -0.041 -6.720 36 . 50388 APR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 58.826 . 20.870 . 1.797 . 0.918 -2.381 9.417 37 . 50388 APR H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 55.391 . 22.448 . 5.680 . 4.416 0.544 9.397 38 . 50388 APR H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 55.118 . 22.640 . 4.051 . 4.286 1.415 7.966 39 . 50388 APR H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 57.553 . 18.439 . 7.753 . 1.265 1.493 4.196 40 . 50388 APR H'1 H'1 H'1 1H* . H . . N 0 . . . 1 no no . . . . 60.348 . 18.101 . 4.771 . -0.819 -1.592 5.042 41 . 50388 APR H'2 H'2 H'2 2H* . H . . N 0 . . . 1 no no . . . . 60.523 . 19.560 . 7.276 . -1.608 1.279 5.559 42 . 50388 APR HO'2 HO'2 HO'2 2HO* . H . . N 0 . . . 0 no no . . . . 62.741 . 19.086 . 6.988 . -3.464 0.149 6.354 43 . 50388 APR H'3 H'3 H'3 3H* . H . . N 0 . . . 1 no no . . . . 60.384 . 17.837 . 8.926 . -2.801 1.443 3.585 44 . 50388 APR HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 no no . . . . 62.309 . 16.580 . 9.101 . -4.474 0.319 4.673 45 . 50388 APR H'4 H'4 H'4 4H* . H . . N 0 . . . 1 no no . . . . 61.043 . 15.432 . 7.339 . -2.189 -1.407 2.782 46 . 50388 APR H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 59.561 . 14.998 . 9.044 . -2.910 0.293 1.116 47 . 50388 APR H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 59.058 . 16.598 . 9.194 . -1.552 1.340 1.595 48 . 50388 APR HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 54.920 . 15.345 . 8.129 . -2.901 -0.566 -1.442 49 . 50388 APR HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 57.173 . 17.625 . 12.523 . -2.105 -0.480 -3.884 50 . 50388 APR H5R1 H5R1 H5R1 1H5R . H . . N 0 . . . 0 no no . . . . 53.512 . 15.935 . 11.898 . -0.625 0.539 -5.897 51 . 50388 APR H5R2 H5R2 H5R2 2H5R . H . . N 0 . . . 0 no no . . . . 55.071 . 15.919 . 12.626 . 0.732 1.586 -5.418 52 . 50388 APR HOR1 HOR1 HOR1 1HOR . H . . N 0 . . . 0 no no . . . . 52.019 . 20.854 . 11.247 . 0.495 -3.469 -8.385 53 . 50388 APR HR'1 HR'1 HR'1 1HR* . H . . N 0 . . . 0 no no . . . . 52.595 . 20.484 . 13.422 . 2.078 -1.797 -8.642 54 . 50388 APR HOR2 HOR2 HOR2 2HOR . H . . N 0 . . . 0 no no . . . . 49.894 . 18.381 . 13.102 . 0.892 -0.792 -10.884 55 . 50388 APR HR'2 HR'2 HR'2 2HR* . H . . N 0 . . . 0 no no . . . . 51.559 . 18.323 . 11.503 . -0.512 -0.219 -9.122 56 . 50388 APR HOR3 HOR3 HOR3 3HOR . H . . N 0 . . . 0 no no . . . . 52.312 . 16.875 . 15.319 . 2.172 1.772 -9.288 57 . 50388 APR HR'3 HR'3 HR'3 3HR* . H . . N 0 . . . 0 no no . . . . 52.011 . 16.474 . 12.994 . 0.361 1.567 -7.864 58 . 50388 APR HR'4 HR'4 HR'4 4HR* . H . . N 0 . . . 0 no no . . . . 54.373 . 17.409 . 14.217 . 2.329 -0.038 -6.425 59 . 50388 APR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 50388 APR 2 . DOUB N1 C6 yes N 2 . 50388 APR 3 . DOUB C2 N3 yes N 3 . 50388 APR 4 . SING C2 H2 no N 4 . 50388 APR 5 . SING N3 C4 yes N 5 . 50388 APR 6 . DOUB C4 C5 yes N 6 . 50388 APR 7 . SING C4 N9 yes N 7 . 50388 APR 8 . SING C5 C6 yes N 8 . 50388 APR 9 . SING C5 N7 yes N 9 . 50388 APR 10 . SING C6 N6 no N 10 . 50388 APR 11 . SING N6 H61 no N 11 . 50388 APR 12 . SING N6 H62 no N 12 . 50388 APR 13 . DOUB N7 C8 yes N 13 . 50388 APR 14 . SING C8 N9 yes N 14 . 50388 APR 15 . SING C8 H8 no N 15 . 50388 APR 16 . SING N9 C1' no N 16 . 50388 APR 17 . SING C1' C2' no N 17 . 50388 APR 18 . SING C1' O4' no N 18 . 50388 APR 19 . SING C1' H'1 no N 19 . 50388 APR 20 . SING C2' O2' no N 20 . 50388 APR 21 . SING C2' C3' no N 21 . 50388 APR 22 . SING C2' H'2 no N 22 . 50388 APR 23 . SING O2' HO'2 no N 23 . 50388 APR 24 . SING C3' O3' no N 24 . 50388 APR 25 . SING C3' C4' no N 25 . 50388 APR 26 . SING C3' H'3 no N 26 . 50388 APR 27 . SING O3' HO'3 no N 27 . 50388 APR 28 . SING O4' C4' no N 28 . 50388 APR 29 . SING C4' C5' no N 29 . 50388 APR 30 . SING C4' H'4 no N 30 . 50388 APR 31 . SING C5' O5' no N 31 . 50388 APR 32 . SING C5' H5'1 no N 32 . 50388 APR 33 . SING C5' H5'2 no N 33 . 50388 APR 34 . SING O5' PA no N 34 . 50388 APR 35 . DOUB PA O1A no N 35 . 50388 APR 36 . SING PA O2A no N 36 . 50388 APR 37 . SING PA O3A no N 37 . 50388 APR 38 . SING O2A HOA2 no N 38 . 50388 APR 39 . SING O3A PB no N 39 . 50388 APR 40 . DOUB PB O1B no N 40 . 50388 APR 41 . SING PB O2B no N 41 . 50388 APR 42 . SING PB O5D no N 42 . 50388 APR 43 . SING O2B HOB2 no N 43 . 50388 APR 44 . SING O5D C5D no N 44 . 50388 APR 45 . SING C5D C4D no N 45 . 50388 APR 46 . SING C5D H5R1 no N 46 . 50388 APR 47 . SING C5D H5R2 no N 47 . 50388 APR 48 . SING O4D C1D no N 48 . 50388 APR 49 . SING O4D C4D no N 49 . 50388 APR 50 . SING O1D C1D no N 50 . 50388 APR 51 . SING O1D HOR1 no N 51 . 50388 APR 52 . SING C1D C2D no N 52 . 50388 APR 53 . SING C1D HR'1 no N 53 . 50388 APR 54 . SING O2D C2D no N 54 . 50388 APR 55 . SING O2D HOR2 no N 55 . 50388 APR 56 . SING C2D C3D no N 56 . 50388 APR 57 . SING C2D HR'2 no N 57 . 50388 APR 58 . SING O3D C3D no N 58 . 50388 APR 59 . SING O3D HOR3 no N 59 . 50388 APR 60 . SING C3D C4D no N 60 . 50388 APR 61 . SING C3D HR'3 no N 61 . 50388 APR 62 . SING C4D HR'4 no N 62 . 50388 APR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50388 _Sample.ID 1 _Sample.Name Nsp3b _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '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 Nsp3b '[U-13C; U-15N]' . . 1 $entity_1 . . 650 . . uM . . . . 50388 1 2 Bis-Tris 'natural abundance' . . . . . . 25 . . mM . . . . 50388 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50388 1 4 TCEP 'natural abundance' . . . . . . 3 . . mM . . . . 50388 1 5 ADPr 'natural abundance' . . . . . . 6.5 . . mM . . . . 50388 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 50388 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Nsp3b 298K' _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' 184 . mM 50388 1 pH 6.5 . pH 50388 1 pressure 1 . atm 50388 1 temperature 298 . K 50388 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50388 _Software.ID 1 _Software.Type . _Software.Name LOGS _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50388 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50388 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'acquisition and processing' 50388 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50388 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50388 3 . 'peak picking' 50388 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 50388 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance neo 1200 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance neo 1200 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 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 50388 _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 best-TROSY HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50388 1 2 '2D HSQC HN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50388 1 3 '3D best-TROSYHNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50388 1 4 '3D best-TROSY HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50388 1 5 '3D best-TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50388 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 50388 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference DSS' _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 . . . . . 50388 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50388 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50388 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 50388 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shifts of NSp3b+ADPr' _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 best-TROSY HSQC' . . . 50388 1 2 '2D HSQC HN' . . . 50388 1 3 '3D best-TROSYHNCACB' . . . 50388 1 4 '3D best-TROSY HN(CO)CACB' . . . 50388 1 5 '3D best-TROSY HNCO' . . . 50388 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50388 1 2 $software_2 . . 50388 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 HIS C C 13 174.76 0.300 . 1 . . . . . -1 HIS C . 50388 1 2 . 1 . 1 2 2 HIS CA C 13 55.94 0.300 . 1 . . . . . -1 HIS CA . 50388 1 3 . 1 . 1 2 2 HIS CB C 13 30.55 0.300 . 1 . . . . . -1 HIS CB . 50388 1 4 . 1 . 1 3 3 MET H H 1 8.44 0.020 . 1 . . . . . 0 MET H . 50388 1 5 . 1 . 1 3 3 MET C C 13 175.55 0.300 . 1 . . . . . 0 MET C . 50388 1 6 . 1 . 1 3 3 MET CA C 13 55.31 0.300 . 1 . . . . . 0 MET CA . 50388 1 7 . 1 . 1 3 3 MET CB C 13 32.65 0.300 . 1 . . . . . 0 MET CB . 50388 1 8 . 1 . 1 3 3 MET N N 15 122.27 0.300 . 1 . . . . . 0 MET N . 50388 1 9 . 1 . 1 4 4 VAL H H 1 7.96 0.020 . 1 . . . . . 1 VAL H . 50388 1 10 . 1 . 1 4 4 VAL C C 13 175.49 0.300 . 1 . . . . . 1 VAL C . 50388 1 11 . 1 . 1 4 4 VAL CA C 13 61.12 0.300 . 1 . . . . . 1 VAL CA . 50388 1 12 . 1 . 1 4 4 VAL CB C 13 33.16 0.300 . 1 . . . . . 1 VAL CB . 50388 1 13 . 1 . 1 4 4 VAL N N 15 119.35 0.300 . 1 . . . . . 1 VAL N . 50388 1 14 . 1 . 1 5 5 ASN H H 1 8.24 0.020 . 1 . . . . . 2 ASN H . 50388 1 15 . 1 . 1 5 5 ASN C C 13 174.73 0.300 . 1 . . . . . 2 ASN C . 50388 1 16 . 1 . 1 5 5 ASN CA C 13 53.77 0.300 . 1 . . . . . 2 ASN CA . 50388 1 17 . 1 . 1 5 5 ASN CB C 13 37.59 0.300 . 1 . . . . . 2 ASN CB . 50388 1 18 . 1 . 1 5 5 ASN N N 15 119.62 0.300 . 1 . . . . . 2 ASN N . 50388 1 19 . 1 . 1 6 6 SER H H 1 8.29 0.020 . 1 . . . . . 3 SER H . 50388 1 20 . 1 . 1 6 6 SER C C 13 173.87 0.300 . 1 . . . . . 3 SER C . 50388 1 21 . 1 . 1 6 6 SER CA C 13 56.55 0.300 . 1 . . . . . 3 SER CA . 50388 1 22 . 1 . 1 6 6 SER CB C 13 62.26 0.300 . 1 . . . . . 3 SER CB . 50388 1 23 . 1 . 1 6 6 SER N N 15 115.43 0.300 . 1 . . . . . 3 SER N . 50388 1 24 . 1 . 1 7 7 PHE H H 1 7.50 0.020 . 1 . . . . . 4 PHE H . 50388 1 25 . 1 . 1 7 7 PHE C C 13 176.41 0.300 . 1 . . . . . 4 PHE C . 50388 1 26 . 1 . 1 7 7 PHE CA C 13 58.46 0.300 . 1 . . . . . 4 PHE CA . 50388 1 27 . 1 . 1 7 7 PHE CB C 13 39.38 0.300 . 1 . . . . . 4 PHE CB . 50388 1 28 . 1 . 1 7 7 PHE N N 15 122.27 0.300 . 1 . . . . . 4 PHE N . 50388 1 29 . 1 . 1 8 8 SER H H 1 9.47 0.020 . 1 . . . . . 5 SER H . 50388 1 30 . 1 . 1 8 8 SER C C 13 174.02 0.300 . 1 . . . . . 5 SER C . 50388 1 31 . 1 . 1 8 8 SER CA C 13 57.62 0.300 . 1 . . . . . 5 SER CA . 50388 1 32 . 1 . 1 8 8 SER CB C 13 65.30 0.300 . 1 . . . . . 5 SER CB . 50388 1 33 . 1 . 1 8 8 SER N N 15 119.22 0.300 . 1 . . . . . 5 SER N . 50388 1 34 . 1 . 1 9 9 GLY H H 1 9.03 0.020 . 1 . . . . . 6 GLY H . 50388 1 35 . 1 . 1 9 9 GLY C C 13 174.95 0.300 . 1 . . . . . 6 GLY C . 50388 1 36 . 1 . 1 9 9 GLY CA C 13 46.16 0.300 . 1 . . . . . 6 GLY CA . 50388 1 37 . 1 . 1 9 9 GLY N N 15 111.73 0.300 . 1 . . . . . 6 GLY N . 50388 1 38 . 1 . 1 10 10 TYR H H 1 8.50 0.020 . 1 . . . . . 7 TYR H . 50388 1 39 . 1 . 1 10 10 TYR C C 13 175.44 0.300 . 1 . . . . . 7 TYR C . 50388 1 40 . 1 . 1 10 10 TYR CA C 13 58.58 0.300 . 1 . . . . . 7 TYR CA . 50388 1 41 . 1 . 1 10 10 TYR CB C 13 39.65 0.300 . 1 . . . . . 7 TYR CB . 50388 1 42 . 1 . 1 10 10 TYR N N 15 118.50 0.300 . 1 . . . . . 7 TYR N . 50388 1 43 . 1 . 1 11 11 LEU H H 1 9.65 0.020 . 1 . . . . . 8 LEU H . 50388 1 44 . 1 . 1 11 11 LEU C C 13 175.72 0.300 . 1 . . . . . 8 LEU C . 50388 1 45 . 1 . 1 11 11 LEU CA C 13 53.89 0.300 . 1 . . . . . 8 LEU CA . 50388 1 46 . 1 . 1 11 11 LEU CB C 13 43.58 0.300 . 1 . . . . . 8 LEU CB . 50388 1 47 . 1 . 1 11 11 LEU N N 15 125.66 0.300 . 1 . . . . . 8 LEU N . 50388 1 48 . 1 . 1 12 12 LYS H H 1 8.74 0.020 . 1 . . . . . 9 LYS H . 50388 1 49 . 1 . 1 12 12 LYS C C 13 175.38 0.300 . 1 . . . . . 9 LYS C . 50388 1 50 . 1 . 1 12 12 LYS CA C 13 57.33 0.300 . 1 . . . . . 9 LYS CA . 50388 1 51 . 1 . 1 12 12 LYS CB C 13 32.97 0.300 . 1 . . . . . 9 LYS CB . 50388 1 52 . 1 . 1 12 12 LYS N N 15 128.63 0.300 . 1 . . . . . 9 LYS N . 50388 1 53 . 1 . 1 13 13 LEU H H 1 8.68 0.020 . 1 . . . . . 10 LEU H . 50388 1 54 . 1 . 1 13 13 LEU C C 13 177.04 0.300 . 1 . . . . . 10 LEU C . 50388 1 55 . 1 . 1 13 13 LEU CA C 13 56.33 0.300 . 1 . . . . . 10 LEU CA . 50388 1 56 . 1 . 1 13 13 LEU CB C 13 42.02 0.300 . 1 . . . . . 10 LEU CB . 50388 1 57 . 1 . 1 13 13 LEU N N 15 128.19 0.300 . 1 . . . . . 10 LEU N . 50388 1 58 . 1 . 1 14 14 THR H H 1 7.75 0.020 . 1 . . . . . 11 THR H . 50388 1 59 . 1 . 1 14 14 THR C C 13 172.94 0.300 . 1 . . . . . 11 THR C . 50388 1 60 . 1 . 1 14 14 THR CA C 13 58.61 0.300 . 1 . . . . . 11 THR CA . 50388 1 61 . 1 . 1 14 14 THR CB C 13 71.36 0.300 . 1 . . . . . 11 THR CB . 50388 1 62 . 1 . 1 14 14 THR N N 15 109.39 0.300 . 1 . . . . . 11 THR N . 50388 1 63 . 1 . 1 15 15 ASP H H 1 8.30 0.020 . 1 . . . . . 12 ASP H . 50388 1 64 . 1 . 1 15 15 ASP C C 13 175.89 0.300 . 1 . . . . . 12 ASP C . 50388 1 65 . 1 . 1 15 15 ASP CA C 13 57.42 0.300 . 1 . . . . . 12 ASP CA . 50388 1 66 . 1 . 1 15 15 ASP CB C 13 40.73 0.300 . 1 . . . . . 12 ASP CB . 50388 1 67 . 1 . 1 15 15 ASP N N 15 113.25 0.300 . 1 . . . . . 12 ASP N . 50388 1 68 . 1 . 1 16 16 ASN H H 1 7.84 0.020 . 1 . . . . . 13 ASN H . 50388 1 69 . 1 . 1 16 16 ASN C C 13 170.84 0.300 . 1 . . . . . 13 ASN C . 50388 1 70 . 1 . 1 16 16 ASN CA C 13 53.05 0.300 . 1 . . . . . 13 ASN CA . 50388 1 71 . 1 . 1 16 16 ASN CB C 13 40.03 0.300 . 1 . . . . . 13 ASN CB . 50388 1 72 . 1 . 1 16 16 ASN N N 15 111.34 0.300 . 1 . . . . . 13 ASN N . 50388 1 73 . 1 . 1 17 17 VAL H H 1 6.73 0.020 . 1 . . . . . 14 VAL H . 50388 1 74 . 1 . 1 17 17 VAL C C 13 172.47 0.300 . 1 . . . . . 14 VAL C . 50388 1 75 . 1 . 1 17 17 VAL CA C 13 61.97 0.300 . 1 . . . . . 14 VAL CA . 50388 1 76 . 1 . 1 17 17 VAL CB C 13 32.02 0.300 . 1 . . . . . 14 VAL CB . 50388 1 77 . 1 . 1 17 17 VAL N N 15 119.20 0.300 . 1 . . . . . 14 VAL N . 50388 1 78 . 1 . 1 18 18 TYR H H 1 8.67 0.020 . 1 . . . . . 15 TYR H . 50388 1 79 . 1 . 1 18 18 TYR C C 13 174.89 0.300 . 1 . . . . . 15 TYR C . 50388 1 80 . 1 . 1 18 18 TYR CA C 13 55.45 0.300 . 1 . . . . . 15 TYR CA . 50388 1 81 . 1 . 1 18 18 TYR CB C 13 42.06 0.300 . 1 . . . . . 15 TYR CB . 50388 1 82 . 1 . 1 18 18 TYR N N 15 127.59 0.300 . 1 . . . . . 15 TYR N . 50388 1 83 . 1 . 1 19 19 ILE H H 1 9.80 0.020 . 1 . . . . . 16 ILE H . 50388 1 84 . 1 . 1 19 19 ILE C C 13 172.41 0.300 . 1 . . . . . 16 ILE C . 50388 1 85 . 1 . 1 19 19 ILE CA C 13 60.15 0.300 . 1 . . . . . 16 ILE CA . 50388 1 86 . 1 . 1 19 19 ILE CB C 13 44.07 0.300 . 1 . . . . . 16 ILE CB . 50388 1 87 . 1 . 1 19 19 ILE N N 15 120.54 0.300 . 1 . . . . . 16 ILE N . 50388 1 88 . 1 . 1 20 20 LYS H H 1 9.02 0.020 . 1 . . . . . 17 LYS H . 50388 1 89 . 1 . 1 20 20 LYS C C 13 173.19 0.300 . 1 . . . . . 17 LYS C . 50388 1 90 . 1 . 1 20 20 LYS CA C 13 55.86 0.300 . 1 . . . . . 17 LYS CA . 50388 1 91 . 1 . 1 20 20 LYS CB C 13 38.73 0.300 . 1 . . . . . 17 LYS CB . 50388 1 92 . 1 . 1 20 20 LYS N N 15 127.78 0.300 . 1 . . . . . 17 LYS N . 50388 1 93 . 1 . 1 21 21 ASN H H 1 8.30 0.020 . 1 . . . . . 18 ASN H . 50388 1 94 . 1 . 1 21 21 ASN C C 13 172.23 0.300 . 1 . . . . . 18 ASN C . 50388 1 95 . 1 . 1 21 21 ASN CA C 13 49.97 0.300 . 1 . . . . . 18 ASN CA . 50388 1 96 . 1 . 1 21 21 ASN CB C 13 36.50 0.300 . 1 . . . . . 18 ASN CB . 50388 1 97 . 1 . 1 21 21 ASN N N 15 124.64 0.300 . 1 . . . . . 18 ASN N . 50388 1 98 . 1 . 1 22 22 ALA H H 1 7.72 0.020 . 1 . . . . . 19 ALA H . 50388 1 99 . 1 . 1 22 22 ALA C C 13 173.86 0.300 . 1 . . . . . 19 ALA C . 50388 1 100 . 1 . 1 22 22 ALA CA C 13 51.15 0.300 . 1 . . . . . 19 ALA CA . 50388 1 101 . 1 . 1 22 22 ALA CB C 13 22.30 0.300 . 1 . . . . . 19 ALA CB . 50388 1 102 . 1 . 1 22 22 ALA N N 15 128.81 0.300 . 1 . . . . . 19 ALA N . 50388 1 103 . 1 . 1 23 23 ASP H H 1 8.45 0.020 . 1 . . . . . 20 ASP H . 50388 1 104 . 1 . 1 23 23 ASP C C 13 178.07 0.300 . 1 . . . . . 20 ASP C . 50388 1 105 . 1 . 1 23 23 ASP CA C 13 52.58 0.300 . 1 . . . . . 20 ASP CA . 50388 1 106 . 1 . 1 23 23 ASP CB C 13 42.24 0.300 . 1 . . . . . 20 ASP CB . 50388 1 107 . 1 . 1 23 23 ASP N N 15 117.92 0.300 . 1 . . . . . 20 ASP N . 50388 1 108 . 1 . 1 24 24 ILE H H 1 10.97 0.020 . 1 . . . . . 21 ILE H . 50388 1 109 . 1 . 1 24 24 ILE C C 13 175.17 0.300 . 1 . . . . . 21 ILE C . 50388 1 110 . 1 . 1 24 24 ILE CA C 13 65.85 0.300 . 1 . . . . . 21 ILE CA . 50388 1 111 . 1 . 1 24 24 ILE CB C 13 38.95 0.300 . 1 . . . . . 21 ILE CB . 50388 1 112 . 1 . 1 24 24 ILE N N 15 131.54 0.300 . 1 . . . . . 21 ILE N . 50388 1 113 . 1 . 1 25 25 VAL H H 1 8.36 0.020 . 1 . . . . . 22 VAL H . 50388 1 114 . 1 . 1 25 25 VAL C C 13 177.51 0.300 . 1 . . . . . 22 VAL C . 50388 1 115 . 1 . 1 25 25 VAL CA C 13 66.79 0.300 . 1 . . . . . 22 VAL CA . 50388 1 116 . 1 . 1 25 25 VAL CB C 13 30.94 0.300 . 1 . . . . . 22 VAL CB . 50388 1 117 . 1 . 1 25 25 VAL N N 15 122.05 0.300 . 1 . . . . . 22 VAL N . 50388 1 118 . 1 . 1 26 26 GLU H H 1 6.86 0.020 . 1 . . . . . 23 GLU H . 50388 1 119 . 1 . 1 26 26 GLU C C 13 180.00 0.300 . 1 . . . . . 23 GLU C . 50388 1 120 . 1 . 1 26 26 GLU CA C 13 58.53 0.300 . 1 . . . . . 23 GLU CA . 50388 1 121 . 1 . 1 26 26 GLU CB C 13 29.21 0.300 . 1 . . . . . 23 GLU CB . 50388 1 122 . 1 . 1 26 26 GLU N N 15 117.75 0.300 . 1 . . . . . 23 GLU N . 50388 1 123 . 1 . 1 27 27 GLU H H 1 8.34 0.020 . 1 . . . . . 24 GLU H . 50388 1 124 . 1 . 1 27 27 GLU C C 13 177.52 0.300 . 1 . . . . . 24 GLU C . 50388 1 125 . 1 . 1 27 27 GLU CA C 13 58.53 0.300 . 1 . . . . . 24 GLU CA . 50388 1 126 . 1 . 1 27 27 GLU CB C 13 30.52 0.300 . 1 . . . . . 24 GLU CB . 50388 1 127 . 1 . 1 27 27 GLU N N 15 117.99 0.300 . 1 . . . . . 24 GLU N . 50388 1 128 . 1 . 1 28 28 ALA H H 1 8.48 0.020 . 1 . . . . . 25 ALA H . 50388 1 129 . 1 . 1 28 28 ALA C C 13 179.46 0.300 . 1 . . . . . 25 ALA C . 50388 1 130 . 1 . 1 28 28 ALA CA C 13 55.76 0.300 . 1 . . . . . 25 ALA CA . 50388 1 131 . 1 . 1 28 28 ALA CB C 13 16.61 0.300 . 1 . . . . . 25 ALA CB . 50388 1 132 . 1 . 1 28 28 ALA N N 15 122.52 0.300 . 1 . . . . . 25 ALA N . 50388 1 133 . 1 . 1 29 29 LYS H H 1 7.94 0.020 . 1 . . . . . 26 LYS H . 50388 1 134 . 1 . 1 29 29 LYS C C 13 178.22 0.300 . 1 . . . . . 26 LYS C . 50388 1 135 . 1 . 1 29 29 LYS CA C 13 59.68 0.300 . 1 . . . . . 26 LYS CA . 50388 1 136 . 1 . 1 29 29 LYS CB C 13 32.65 0.300 . 1 . . . . . 26 LYS CB . 50388 1 137 . 1 . 1 29 29 LYS N N 15 114.65 0.300 . 1 . . . . . 26 LYS N . 50388 1 138 . 1 . 1 30 30 LYS H H 1 7.49 0.020 . 1 . . . . . 27 LYS H . 50388 1 139 . 1 . 1 30 30 LYS C C 13 177.91 0.300 . 1 . . . . . 27 LYS C . 50388 1 140 . 1 . 1 30 30 LYS CA C 13 58.25 0.300 . 1 . . . . . 27 LYS CA . 50388 1 141 . 1 . 1 30 30 LYS CB C 13 33.60 0.300 . 1 . . . . . 27 LYS CB . 50388 1 142 . 1 . 1 30 30 LYS N N 15 116.65 0.300 . 1 . . . . . 27 LYS N . 50388 1 143 . 1 . 1 31 31 VAL H H 1 8.52 0.020 . 1 . . . . . 28 VAL H . 50388 1 144 . 1 . 1 31 31 VAL C C 13 175.90 0.300 . 1 . . . . . 28 VAL C . 50388 1 145 . 1 . 1 31 31 VAL CA C 13 63.50 0.300 . 1 . . . . . 28 VAL CA . 50388 1 146 . 1 . 1 31 31 VAL CB C 13 33.05 0.300 . 1 . . . . . 28 VAL CB . 50388 1 147 . 1 . 1 31 31 VAL N N 15 117.65 0.300 . 1 . . . . . 28 VAL N . 50388 1 148 . 1 . 1 32 32 LYS H H 1 8.28 0.020 . 1 . . . . . 29 LYS H . 50388 1 149 . 1 . 1 32 32 LYS CA C 13 55.66 0.300 . 1 . . . . . 29 LYS CA . 50388 1 150 . 1 . 1 32 32 LYS CB C 13 29.36 0.300 . 1 . . . . . 29 LYS CB . 50388 1 151 . 1 . 1 32 32 LYS N N 15 114.16 0.300 . 1 . . . . . 29 LYS N . 50388 1 152 . 1 . 1 33 33 PRO C C 13 176.69 0.300 . 1 . . . . . 30 PRO C . 50388 1 153 . 1 . 1 33 33 PRO CA C 13 61.79 0.300 . 1 . . . . . 30 PRO CA . 50388 1 154 . 1 . 1 33 33 PRO CB C 13 31.96 0.300 . 1 . . . . . 30 PRO CB . 50388 1 155 . 1 . 1 34 34 THR H H 1 8.54 0.020 . 1 . . . . . 31 THR H . 50388 1 156 . 1 . 1 34 34 THR C C 13 174.93 0.300 . 1 . . . . . 31 THR C . 50388 1 157 . 1 . 1 34 34 THR CA C 13 66.12 0.300 . 1 . . . . . 31 THR CA . 50388 1 158 . 1 . 1 34 34 THR CB C 13 68.74 0.300 . 1 . . . . . 31 THR CB . 50388 1 159 . 1 . 1 34 34 THR N N 15 115.89 0.300 . 1 . . . . . 31 THR N . 50388 1 160 . 1 . 1 35 35 VAL H H 1 8.54 0.020 . 1 . . . . . 32 VAL H . 50388 1 161 . 1 . 1 35 35 VAL C C 13 174.01 0.300 . 1 . . . . . 32 VAL C . 50388 1 162 . 1 . 1 35 35 VAL CA C 13 61.18 0.300 . 1 . . . . . 32 VAL CA . 50388 1 163 . 1 . 1 35 35 VAL CB C 13 35.68 0.300 . 1 . . . . . 32 VAL CB . 50388 1 164 . 1 . 1 35 35 VAL N N 15 118.23 0.300 . 1 . . . . . 32 VAL N . 50388 1 165 . 1 . 1 36 36 VAL H H 1 7.93 0.020 . 1 . . . . . 33 VAL H . 50388 1 166 . 1 . 1 36 36 VAL C C 13 172.01 0.300 . 1 . . . . . 33 VAL C . 50388 1 167 . 1 . 1 36 36 VAL CA C 13 57.40 0.300 . 1 . . . . . 33 VAL CA . 50388 1 168 . 1 . 1 36 36 VAL CB C 13 35.22 0.300 . 1 . . . . . 33 VAL CB . 50388 1 169 . 1 . 1 36 36 VAL N N 15 125.37 0.300 . 1 . . . . . 33 VAL N . 50388 1 170 . 1 . 1 37 37 VAL H H 1 8.69 0.020 . 1 . . . . . 34 VAL H . 50388 1 171 . 1 . 1 37 37 VAL C C 13 172.85 0.300 . 1 . . . . . 34 VAL C . 50388 1 172 . 1 . 1 37 37 VAL CA C 13 60.56 0.300 . 1 . . . . . 34 VAL CA . 50388 1 173 . 1 . 1 37 37 VAL CB C 13 32.99 0.300 . 1 . . . . . 34 VAL CB . 50388 1 174 . 1 . 1 37 37 VAL N N 15 129.68 0.300 . 1 . . . . . 34 VAL N . 50388 1 175 . 1 . 1 57 57 ALA H H 1 7.69 0.020 . 1 . . . . . 54 ALA H . 50388 1 176 . 1 . 1 57 57 ALA C C 13 178.63 0.300 . 1 . . . . . 54 ALA C . 50388 1 177 . 1 . 1 57 57 ALA CA C 13 54.52 0.300 . 1 . . . . . 54 ALA CA . 50388 1 178 . 1 . 1 57 57 ALA CB C 13 19.29 0.300 . 1 . . . . . 54 ALA CB . 50388 1 179 . 1 . 1 57 57 ALA N N 15 122.34 0.300 . 1 . . . . . 54 ALA N . 50388 1 180 . 1 . 1 58 58 THR H H 1 7.64 0.020 . 1 . . . . . 55 THR H . 50388 1 181 . 1 . 1 58 58 THR C C 13 175.99 0.300 . 1 . . . . . 55 THR C . 50388 1 182 . 1 . 1 58 58 THR CA C 13 61.06 0.300 . 1 . . . . . 55 THR CA . 50388 1 183 . 1 . 1 58 58 THR CB C 13 70.81 0.300 . 1 . . . . . 55 THR CB . 50388 1 184 . 1 . 1 58 58 THR N N 15 107.40 0.300 . 1 . . . . . 55 THR N . 50388 1 185 . 1 . 1 59 59 ASN H H 1 8.55 0.020 . 1 . . . . . 56 ASN H . 50388 1 186 . 1 . 1 59 59 ASN C C 13 175.45 0.300 . 1 . . . . . 56 ASN C . 50388 1 187 . 1 . 1 59 59 ASN CA C 13 54.48 0.300 . 1 . . . . . 56 ASN CA . 50388 1 188 . 1 . 1 59 59 ASN CB C 13 36.59 0.300 . 1 . . . . . 56 ASN CB . 50388 1 189 . 1 . 1 59 59 ASN N N 15 122.07 0.300 . 1 . . . . . 56 ASN N . 50388 1 190 . 1 . 1 60 60 ASN H H 1 7.57 0.020 . 1 . . . . . 57 ASN H . 50388 1 191 . 1 . 1 60 60 ASN C C 13 174.37 0.300 . 1 . . . . . 57 ASN C . 50388 1 192 . 1 . 1 60 60 ASN CA C 13 54.66 0.300 . 1 . . . . . 57 ASN CA . 50388 1 193 . 1 . 1 60 60 ASN CB C 13 39.90 0.300 . 1 . . . . . 57 ASN CB . 50388 1 194 . 1 . 1 60 60 ASN N N 15 110.18 0.300 . 1 . . . . . 57 ASN N . 50388 1 195 . 1 . 1 61 61 ALA H H 1 7.61 0.020 . 1 . . . . . 58 ALA H . 50388 1 196 . 1 . 1 61 61 ALA C C 13 180.72 0.300 . 1 . . . . . 58 ALA C . 50388 1 197 . 1 . 1 61 61 ALA CA C 13 54.89 0.300 . 1 . . . . . 58 ALA CA . 50388 1 198 . 1 . 1 61 61 ALA CB C 13 18.28 0.300 . 1 . . . . . 58 ALA CB . 50388 1 199 . 1 . 1 61 61 ALA N N 15 123.95 0.300 . 1 . . . . . 58 ALA N . 50388 1 200 . 1 . 1 62 62 MET H H 1 8.19 0.020 . 1 . . . . . 59 MET H . 50388 1 201 . 1 . 1 62 62 MET C C 13 179.18 0.300 . 1 . . . . . 59 MET C . 50388 1 202 . 1 . 1 62 62 MET CA C 13 59.28 0.300 . 1 . . . . . 59 MET CA . 50388 1 203 . 1 . 1 62 62 MET CB C 13 33.36 0.300 . 1 . . . . . 59 MET CB . 50388 1 204 . 1 . 1 62 62 MET N N 15 116.44 0.300 . 1 . . . . . 59 MET N . 50388 1 205 . 1 . 1 63 63 GLN H H 1 8.28 0.020 . 1 . . . . . 60 GLN H . 50388 1 206 . 1 . 1 63 63 GLN C C 13 176.98 0.300 . 1 . . . . . 60 GLN C . 50388 1 207 . 1 . 1 63 63 GLN CA C 13 58.05 0.300 . 1 . . . . . 60 GLN CA . 50388 1 208 . 1 . 1 63 63 GLN CB C 13 29.59 0.300 . 1 . . . . . 60 GLN CB . 50388 1 209 . 1 . 1 63 63 GLN N N 15 125.27 0.300 . 1 . . . . . 60 GLN N . 50388 1 210 . 1 . 1 64 64 VAL H H 1 7.81 0.020 . 1 . . . . . 61 VAL H . 50388 1 211 . 1 . 1 64 64 VAL C C 13 178.82 0.300 . 1 . . . . . 61 VAL C . 50388 1 212 . 1 . 1 64 64 VAL CA C 13 66.60 0.300 . 1 . . . . . 61 VAL CA . 50388 1 213 . 1 . 1 64 64 VAL CB C 13 32.33 0.300 . 1 . . . . . 61 VAL CB . 50388 1 214 . 1 . 1 64 64 VAL N N 15 121.03 0.300 . 1 . . . . . 61 VAL N . 50388 1 215 . 1 . 1 65 65 GLU H H 1 7.99 0.020 . 1 . . . . . 62 GLU H . 50388 1 216 . 1 . 1 65 65 GLU C C 13 180.04 0.300 . 1 . . . . . 62 GLU C . 50388 1 217 . 1 . 1 65 65 GLU CA C 13 58.62 0.300 . 1 . . . . . 62 GLU CA . 50388 1 218 . 1 . 1 65 65 GLU CB C 13 30.55 0.300 . 1 . . . . . 62 GLU CB . 50388 1 219 . 1 . 1 65 65 GLU N N 15 120.51 0.300 . 1 . . . . . 62 GLU N . 50388 1 220 . 1 . 1 66 66 SER H H 1 8.52 0.020 . 1 . . . . . 63 SER H . 50388 1 221 . 1 . 1 66 66 SER C C 13 174.17 0.300 . 1 . . . . . 63 SER C . 50388 1 222 . 1 . 1 66 66 SER CA C 13 62.52 0.300 . 1 . . . . . 63 SER CA . 50388 1 223 . 1 . 1 66 66 SER CB C 13 63.39 0.300 . 1 . . . . . 63 SER CB . 50388 1 224 . 1 . 1 66 66 SER N N 15 117.34 0.300 . 1 . . . . . 63 SER N . 50388 1 225 . 1 . 1 67 67 ASP H H 1 8.76 0.020 . 1 . . . . . 64 ASP H . 50388 1 226 . 1 . 1 67 67 ASP C C 13 179.65 0.300 . 1 . . . . . 64 ASP C . 50388 1 227 . 1 . 1 67 67 ASP CA C 13 57.25 0.300 . 1 . . . . . 64 ASP CA . 50388 1 228 . 1 . 1 67 67 ASP CB C 13 39.62 0.300 . 1 . . . . . 64 ASP CB . 50388 1 229 . 1 . 1 67 67 ASP N N 15 122.83 0.300 . 1 . . . . . 64 ASP N . 50388 1 230 . 1 . 1 68 68 ASP H H 1 7.68 0.020 . 1 . . . . . 65 ASP H . 50388 1 231 . 1 . 1 68 68 ASP C C 13 177.86 0.300 . 1 . . . . . 65 ASP C . 50388 1 232 . 1 . 1 68 68 ASP CA C 13 57.42 0.300 . 1 . . . . . 65 ASP CA . 50388 1 233 . 1 . 1 68 68 ASP CB C 13 40.97 0.300 . 1 . . . . . 65 ASP CB . 50388 1 234 . 1 . 1 68 68 ASP N N 15 121.31 0.300 . 1 . . . . . 65 ASP N . 50388 1 235 . 1 . 1 69 69 TYR H H 1 8.30 0.020 . 1 . . . . . 66 TYR H . 50388 1 236 . 1 . 1 69 69 TYR C C 13 178.67 0.300 . 1 . . . . . 66 TYR C . 50388 1 237 . 1 . 1 69 69 TYR CA C 13 62.42 0.300 . 1 . . . . . 66 TYR CA . 50388 1 238 . 1 . 1 69 69 TYR CB C 13 37.87 0.300 . 1 . . . . . 66 TYR CB . 50388 1 239 . 1 . 1 69 69 TYR N N 15 122.41 0.300 . 1 . . . . . 66 TYR N . 50388 1 240 . 1 . 1 70 70 ILE H H 1 8.68 0.020 . 1 . . . . . 67 ILE H . 50388 1 241 . 1 . 1 70 70 ILE C C 13 179.70 0.300 . 1 . . . . . 67 ILE C . 50388 1 242 . 1 . 1 70 70 ILE CA C 13 60.69 0.300 . 1 . . . . . 67 ILE CA . 50388 1 243 . 1 . 1 70 70 ILE CB C 13 35.45 0.300 . 1 . . . . . 67 ILE CB . 50388 1 244 . 1 . 1 70 70 ILE N N 15 122.39 0.300 . 1 . . . . . 67 ILE N . 50388 1 245 . 1 . 1 71 71 ALA H H 1 8.28 0.020 . 1 . . . . . 68 ALA H . 50388 1 246 . 1 . 1 71 71 ALA C C 13 179.39 0.300 . 1 . . . . . 68 ALA C . 50388 1 247 . 1 . 1 71 71 ALA CA C 13 55.17 0.300 . 1 . . . . . 68 ALA CA . 50388 1 248 . 1 . 1 71 71 ALA CB C 13 17.94 0.300 . 1 . . . . . 68 ALA CB . 50388 1 249 . 1 . 1 71 71 ALA N N 15 123.70 0.300 . 1 . . . . . 68 ALA N . 50388 1 250 . 1 . 1 72 72 THR H H 1 7.49 0.020 . 1 . . . . . 69 THR H . 50388 1 251 . 1 . 1 72 72 THR C C 13 175.14 0.300 . 1 . . . . . 69 THR C . 50388 1 252 . 1 . 1 72 72 THR CA C 13 64.64 0.300 . 1 . . . . . 69 THR CA . 50388 1 253 . 1 . 1 72 72 THR CB C 13 69.64 0.300 . 1 . . . . . 69 THR CB . 50388 1 254 . 1 . 1 72 72 THR N N 15 110.28 0.300 . 1 . . . . . 69 THR N . 50388 1 255 . 1 . 1 73 73 ASN H H 1 8.33 0.020 . 1 . . . . . 70 ASN H . 50388 1 256 . 1 . 1 73 73 ASN C C 13 175.74 0.300 . 1 . . . . . 70 ASN C . 50388 1 257 . 1 . 1 73 73 ASN CA C 13 54.88 0.300 . 1 . . . . . 70 ASN CA . 50388 1 258 . 1 . 1 73 73 ASN CB C 13 41.03 0.300 . 1 . . . . . 70 ASN CB . 50388 1 259 . 1 . 1 73 73 ASN N N 15 117.05 0.300 . 1 . . . . . 70 ASN N . 50388 1 260 . 1 . 1 74 74 GLY H H 1 8.32 0.020 . 1 . . . . . 71 GLY H . 50388 1 261 . 1 . 1 74 74 GLY CA C 13 44.45 0.300 . 1 . . . . . 71 GLY CA . 50388 1 262 . 1 . 1 74 74 GLY N N 15 110.52 0.300 . 1 . . . . . 71 GLY N . 50388 1 263 . 1 . 1 75 75 PRO C C 13 177.79 0.300 . 1 . . . . . 72 PRO C . 50388 1 264 . 1 . 1 75 75 PRO CA C 13 62.22 0.300 . 1 . . . . . 72 PRO CA . 50388 1 265 . 1 . 1 75 75 PRO CB C 13 31.81 0.300 . 1 . . . . . 72 PRO CB . 50388 1 266 . 1 . 1 76 76 LEU H H 1 8.43 0.020 . 1 . . . . . 73 LEU H . 50388 1 267 . 1 . 1 76 76 LEU C C 13 174.97 0.300 . 1 . . . . . 73 LEU C . 50388 1 268 . 1 . 1 76 76 LEU CA C 13 54.99 0.300 . 1 . . . . . 73 LEU CA . 50388 1 269 . 1 . 1 76 76 LEU CB C 13 44.10 0.300 . 1 . . . . . 73 LEU CB . 50388 1 270 . 1 . 1 76 76 LEU N N 15 121.12 0.300 . 1 . . . . . 73 LEU N . 50388 1 271 . 1 . 1 77 77 LYS H H 1 7.69 0.020 . 1 . . . . . 74 LYS H . 50388 1 272 . 1 . 1 77 77 LYS C C 13 177.04 0.300 . 1 . . . . . 74 LYS C . 50388 1 273 . 1 . 1 77 77 LYS CA C 13 54.05 0.300 . 1 . . . . . 74 LYS CA . 50388 1 274 . 1 . 1 77 77 LYS CB C 13 33.91 0.300 . 1 . . . . . 74 LYS CB . 50388 1 275 . 1 . 1 77 77 LYS N N 15 115.38 0.300 . 1 . . . . . 74 LYS N . 50388 1 276 . 1 . 1 78 78 VAL H H 1 8.32 0.020 . 1 . . . . . 75 VAL H . 50388 1 277 . 1 . 1 78 78 VAL C C 13 177.57 0.300 . 1 . . . . . 75 VAL C . 50388 1 278 . 1 . 1 78 78 VAL CA C 13 65.56 0.300 . 1 . . . . . 75 VAL CA . 50388 1 279 . 1 . 1 78 78 VAL CB C 13 29.79 0.300 . 1 . . . . . 75 VAL CB . 50388 1 280 . 1 . 1 78 78 VAL N N 15 122.13 0.300 . 1 . . . . . 75 VAL N . 50388 1 281 . 1 . 1 79 79 GLY H H 1 9.09 0.020 . 1 . . . . . 76 GLY H . 50388 1 282 . 1 . 1 79 79 GLY C C 13 173.02 0.300 . 1 . . . . . 76 GLY C . 50388 1 283 . 1 . 1 79 79 GLY CA C 13 44.88 0.300 . 1 . . . . . 76 GLY CA . 50388 1 284 . 1 . 1 79 79 GLY N N 15 118.42 0.300 . 1 . . . . . 76 GLY N . 50388 1 285 . 1 . 1 80 80 GLY H H 1 8.55 0.020 . 1 . . . . . 77 GLY H . 50388 1 286 . 1 . 1 80 80 GLY C C 13 171.24 0.300 . 1 . . . . . 77 GLY C . 50388 1 287 . 1 . 1 80 80 GLY CA C 13 43.53 0.300 . 1 . . . . . 77 GLY CA . 50388 1 288 . 1 . 1 80 80 GLY N N 15 108.73 0.300 . 1 . . . . . 77 GLY N . 50388 1 289 . 1 . 1 81 81 SER H H 1 7.92 0.020 . 1 . . . . . 78 SER H . 50388 1 290 . 1 . 1 81 81 SER C C 13 173.72 0.300 . 1 . . . . . 78 SER C . 50388 1 291 . 1 . 1 81 81 SER CA C 13 57.10 0.300 . 1 . . . . . 78 SER CA . 50388 1 292 . 1 . 1 81 81 SER CB C 13 68.74 0.300 . 1 . . . . . 78 SER CB . 50388 1 293 . 1 . 1 81 81 SER N N 15 106.24 0.300 . 1 . . . . . 78 SER N . 50388 1 294 . 1 . 1 82 82 CYS H H 1 8.75 0.020 . 1 . . . . . 79 CYS H . 50388 1 295 . 1 . 1 82 82 CYS C C 13 171.49 0.300 . 1 . . . . . 79 CYS C . 50388 1 296 . 1 . 1 82 82 CYS CA C 13 55.78 0.300 . 1 . . . . . 79 CYS CA . 50388 1 297 . 1 . 1 82 82 CYS CB C 13 30.64 0.300 . 1 . . . . . 79 CYS CB . 50388 1 298 . 1 . 1 82 82 CYS N N 15 112.39 0.300 . 1 . . . . . 79 CYS N . 50388 1 299 . 1 . 1 83 83 VAL H H 1 8.45 0.020 . 1 . . . . . 80 VAL H . 50388 1 300 . 1 . 1 83 83 VAL C C 13 175.24 0.300 . 1 . . . . . 80 VAL C . 50388 1 301 . 1 . 1 83 83 VAL CA C 13 61.38 0.300 . 1 . . . . . 80 VAL CA . 50388 1 302 . 1 . 1 83 83 VAL CB C 13 32.28 0.300 . 1 . . . . . 80 VAL CB . 50388 1 303 . 1 . 1 83 83 VAL N N 15 121.79 0.300 . 1 . . . . . 80 VAL N . 50388 1 304 . 1 . 1 84 84 LEU H H 1 9.01 0.020 . 1 . . . . . 81 LEU H . 50388 1 305 . 1 . 1 84 84 LEU C C 13 176.72 0.300 . 1 . . . . . 81 LEU C . 50388 1 306 . 1 . 1 84 84 LEU CA C 13 52.82 0.300 . 1 . . . . . 81 LEU CA . 50388 1 307 . 1 . 1 84 84 LEU CB C 13 44.79 0.300 . 1 . . . . . 81 LEU CB . 50388 1 308 . 1 . 1 84 84 LEU N N 15 130.15 0.300 . 1 . . . . . 81 LEU N . 50388 1 309 . 1 . 1 85 85 SER H H 1 10.11 0.020 . 1 . . . . . 82 SER H . 50388 1 310 . 1 . 1 85 85 SER C C 13 175.27 0.300 . 1 . . . . . 82 SER C . 50388 1 311 . 1 . 1 85 85 SER CA C 13 59.67 0.300 . 1 . . . . . 82 SER CA . 50388 1 312 . 1 . 1 85 85 SER CB C 13 62.97 0.300 . 1 . . . . . 82 SER CB . 50388 1 313 . 1 . 1 85 85 SER N N 15 118.65 0.300 . 1 . . . . . 82 SER N . 50388 1 314 . 1 . 1 86 86 GLY H H 1 7.28 0.020 . 1 . . . . . 83 GLY H . 50388 1 315 . 1 . 1 86 86 GLY C C 13 173.58 0.300 . 1 . . . . . 83 GLY C . 50388 1 316 . 1 . 1 86 86 GLY CA C 13 45.27 0.300 . 1 . . . . . 83 GLY CA . 50388 1 317 . 1 . 1 86 86 GLY N N 15 110.93 0.300 . 1 . . . . . 83 GLY N . 50388 1 318 . 1 . 1 87 87 HIS H H 1 8.64 0.020 . 1 . . . . . 84 HIS H . 50388 1 319 . 1 . 1 87 87 HIS C C 13 174.00 0.300 . 1 . . . . . 84 HIS C . 50388 1 320 . 1 . 1 87 87 HIS CA C 13 57.66 0.300 . 1 . . . . . 84 HIS CA . 50388 1 321 . 1 . 1 87 87 HIS CB C 13 28.55 0.300 . 1 . . . . . 84 HIS CB . 50388 1 322 . 1 . 1 87 87 HIS N N 15 117.65 0.300 . 1 . . . . . 84 HIS N . 50388 1 323 . 1 . 1 88 88 ASN H H 1 9.37 0.020 . 1 . . . . . 85 ASN H . 50388 1 324 . 1 . 1 88 88 ASN C C 13 174.47 0.300 . 1 . . . . . 85 ASN C . 50388 1 325 . 1 . 1 88 88 ASN CA C 13 53.60 0.300 . 1 . . . . . 85 ASN CA . 50388 1 326 . 1 . 1 88 88 ASN CB C 13 35.99 0.300 . 1 . . . . . 85 ASN CB . 50388 1 327 . 1 . 1 88 88 ASN N N 15 116.08 0.300 . 1 . . . . . 85 ASN N . 50388 1 328 . 1 . 1 89 89 LEU H H 1 8.36 0.020 . 1 . . . . . 86 LEU H . 50388 1 329 . 1 . 1 89 89 LEU C C 13 174.16 0.300 . 1 . . . . . 86 LEU C . 50388 1 330 . 1 . 1 89 89 LEU CA C 13 55.69 0.300 . 1 . . . . . 86 LEU CA . 50388 1 331 . 1 . 1 89 89 LEU CB C 13 43.94 0.300 . 1 . . . . . 86 LEU CB . 50388 1 332 . 1 . 1 89 89 LEU N N 15 120.06 0.300 . 1 . . . . . 86 LEU N . 50388 1 333 . 1 . 1 90 90 ALA H H 1 6.99 0.020 . 1 . . . . . 87 ALA H . 50388 1 334 . 1 . 1 90 90 ALA C C 13 176.22 0.300 . 1 . . . . . 87 ALA C . 50388 1 335 . 1 . 1 90 90 ALA CA C 13 50.45 0.300 . 1 . . . . . 87 ALA CA . 50388 1 336 . 1 . 1 90 90 ALA CB C 13 23.39 0.300 . 1 . . . . . 87 ALA CB . 50388 1 337 . 1 . 1 90 90 ALA N N 15 115.68 0.300 . 1 . . . . . 87 ALA N . 50388 1 338 . 1 . 1 91 91 LYS H H 1 7.47 0.020 . 1 . . . . . 88 LYS H . 50388 1 339 . 1 . 1 91 91 LYS C C 13 178.09 0.300 . 1 . . . . . 88 LYS C . 50388 1 340 . 1 . 1 91 91 LYS CA C 13 60.21 0.300 . 1 . . . . . 88 LYS CA . 50388 1 341 . 1 . 1 91 91 LYS CB C 13 31.44 0.300 . 1 . . . . . 88 LYS CB . 50388 1 342 . 1 . 1 91 91 LYS N N 15 119.84 0.300 . 1 . . . . . 88 LYS N . 50388 1 343 . 1 . 1 92 92 HIS H H 1 8.37 0.020 . 1 . . . . . 89 HIS H . 50388 1 344 . 1 . 1 92 92 HIS C C 13 173.05 0.300 . 1 . . . . . 89 HIS C . 50388 1 345 . 1 . 1 92 92 HIS CA C 13 54.06 0.300 . 1 . . . . . 89 HIS CA . 50388 1 346 . 1 . 1 92 92 HIS CB C 13 33.70 0.300 . 1 . . . . . 89 HIS CB . 50388 1 347 . 1 . 1 92 92 HIS N N 15 115.66 0.300 . 1 . . . . . 89 HIS N . 50388 1 348 . 1 . 1 93 93 CYS H H 1 8.45 0.020 . 1 . . . . . 90 CYS H . 50388 1 349 . 1 . 1 93 93 CYS C C 13 172.90 0.300 . 1 . . . . . 90 CYS C . 50388 1 350 . 1 . 1 93 93 CYS CA C 13 55.67 0.300 . 1 . . . . . 90 CYS CA . 50388 1 351 . 1 . 1 93 93 CYS CB C 13 29.35 0.300 . 1 . . . . . 90 CYS CB . 50388 1 352 . 1 . 1 93 93 CYS N N 15 120.89 0.300 . 1 . . . . . 90 CYS N . 50388 1 353 . 1 . 1 94 94 LEU H H 1 8.55 0.020 . 1 . . . . . 91 LEU H . 50388 1 354 . 1 . 1 94 94 LEU C C 13 173.91 0.300 . 1 . . . . . 91 LEU C . 50388 1 355 . 1 . 1 94 94 LEU CA C 13 52.58 0.300 . 1 . . . . . 91 LEU CA . 50388 1 356 . 1 . 1 94 94 LEU CB C 13 43.41 0.300 . 1 . . . . . 91 LEU CB . 50388 1 357 . 1 . 1 94 94 LEU N N 15 131.34 0.300 . 1 . . . . . 91 LEU N . 50388 1 358 . 1 . 1 95 95 HIS H H 1 8.95 0.020 . 1 . . . . . 92 HIS H . 50388 1 359 . 1 . 1 95 95 HIS C C 13 174.52 0.300 . 1 . . . . . 92 HIS C . 50388 1 360 . 1 . 1 95 95 HIS CA C 13 56.40 0.300 . 1 . . . . . 92 HIS CA . 50388 1 361 . 1 . 1 95 95 HIS CB C 13 32.26 0.300 . 1 . . . . . 92 HIS CB . 50388 1 362 . 1 . 1 95 95 HIS N N 15 129.84 0.300 . 1 . . . . . 92 HIS N . 50388 1 363 . 1 . 1 96 96 VAL H H 1 8.64 0.020 . 1 . . . . . 93 VAL H . 50388 1 364 . 1 . 1 96 96 VAL C C 13 172.88 0.300 . 1 . . . . . 93 VAL C . 50388 1 365 . 1 . 1 96 96 VAL CA C 13 60.47 0.300 . 1 . . . . . 93 VAL CA . 50388 1 366 . 1 . 1 96 96 VAL CB C 13 33.99 0.300 . 1 . . . . . 93 VAL CB . 50388 1 367 . 1 . 1 96 96 VAL N N 15 122.34 0.300 . 1 . . . . . 93 VAL N . 50388 1 368 . 1 . 1 97 97 VAL H H 1 7.87 0.020 . 1 . . . . . 94 VAL H . 50388 1 369 . 1 . 1 97 97 VAL C C 13 177.18 0.300 . 1 . . . . . 94 VAL C . 50388 1 370 . 1 . 1 97 97 VAL CA C 13 60.09 0.300 . 1 . . . . . 94 VAL CA . 50388 1 371 . 1 . 1 97 97 VAL CB C 13 31.47 0.300 . 1 . . . . . 94 VAL CB . 50388 1 372 . 1 . 1 97 97 VAL N N 15 125.27 0.300 . 1 . . . . . 94 VAL N . 50388 1 373 . 1 . 1 98 98 GLY H H 1 9.15 0.020 . 1 . . . . . 95 GLY H . 50388 1 374 . 1 . 1 98 98 GLY CA C 13 42.96 0.300 . 1 . . . . . 95 GLY CA . 50388 1 375 . 1 . 1 98 98 GLY N N 15 115.47 0.300 . 1 . . . . . 95 GLY N . 50388 1 376 . 1 . 1 99 99 PRO C C 13 176.28 0.300 . 1 . . . . . 96 PRO C . 50388 1 377 . 1 . 1 99 99 PRO CA C 13 61.63 0.300 . 1 . . . . . 96 PRO CA . 50388 1 378 . 1 . 1 99 99 PRO CB C 13 31.62 0.300 . 1 . . . . . 96 PRO CB . 50388 1 379 . 1 . 1 100 100 ASN H H 1 9.57 0.020 . 1 . . . . . 97 ASN H . 50388 1 380 . 1 . 1 100 100 ASN C C 13 176.61 0.300 . 1 . . . . . 97 ASN C . 50388 1 381 . 1 . 1 100 100 ASN CA C 13 50.61 0.300 . 1 . . . . . 97 ASN CA . 50388 1 382 . 1 . 1 100 100 ASN CB C 13 35.35 0.300 . 1 . . . . . 97 ASN CB . 50388 1 383 . 1 . 1 100 100 ASN N N 15 120.64 0.300 . 1 . . . . . 97 ASN N . 50388 1 384 . 1 . 1 101 101 VAL H H 1 7.99 0.020 . 1 . . . . . 98 VAL H . 50388 1 385 . 1 . 1 101 101 VAL C C 13 179.84 0.300 . 1 . . . . . 98 VAL C . 50388 1 386 . 1 . 1 101 101 VAL CA C 13 65.00 0.300 . 1 . . . . . 98 VAL CA . 50388 1 387 . 1 . 1 101 101 VAL CB C 13 31.45 0.300 . 1 . . . . . 98 VAL CB . 50388 1 388 . 1 . 1 101 101 VAL N N 15 126.27 0.300 . 1 . . . . . 98 VAL N . 50388 1 389 . 1 . 1 102 102 ASN H H 1 8.08 0.020 . 1 . . . . . 99 ASN H . 50388 1 390 . 1 . 1 102 102 ASN C C 13 176.53 0.300 . 1 . . . . . 99 ASN C . 50388 1 391 . 1 . 1 102 102 ASN CA C 13 55.45 0.300 . 1 . . . . . 99 ASN CA . 50388 1 392 . 1 . 1 102 102 ASN CB C 13 38.25 0.300 . 1 . . . . . 99 ASN CB . 50388 1 393 . 1 . 1 102 102 ASN N N 15 119.75 0.300 . 1 . . . . . 99 ASN N . 50388 1 394 . 1 . 1 103 103 LYS H H 1 6.96 0.020 . 1 . . . . . 100 LYS H . 50388 1 395 . 1 . 1 103 103 LYS C C 13 176.59 0.300 . 1 . . . . . 100 LYS C . 50388 1 396 . 1 . 1 103 103 LYS CA C 13 54.85 0.300 . 1 . . . . . 100 LYS CA . 50388 1 397 . 1 . 1 103 103 LYS CB C 13 32.47 0.300 . 1 . . . . . 100 LYS CB . 50388 1 398 . 1 . 1 103 103 LYS N N 15 117.28 0.300 . 1 . . . . . 100 LYS N . 50388 1 399 . 1 . 1 104 104 GLY H H 1 7.75 0.020 . 1 . . . . . 101 GLY H . 50388 1 400 . 1 . 1 104 104 GLY C C 13 174.93 0.300 . 1 . . . . . 101 GLY C . 50388 1 401 . 1 . 1 104 104 GLY CA C 13 45.68 0.300 . 1 . . . . . 101 GLY CA . 50388 1 402 . 1 . 1 104 104 GLY N N 15 106.79 0.300 . 1 . . . . . 101 GLY N . 50388 1 403 . 1 . 1 105 105 GLU H H 1 7.39 0.020 . 1 . . . . . 102 GLU H . 50388 1 404 . 1 . 1 105 105 GLU C C 13 175.97 0.300 . 1 . . . . . 102 GLU C . 50388 1 405 . 1 . 1 105 105 GLU CA C 13 56.23 0.300 . 1 . . . . . 102 GLU CA . 50388 1 406 . 1 . 1 105 105 GLU CB C 13 29.46 0.300 . 1 . . . . . 102 GLU CB . 50388 1 407 . 1 . 1 105 105 GLU N N 15 119.50 0.300 . 1 . . . . . 102 GLU N . 50388 1 408 . 1 . 1 106 106 ASP H H 1 8.20 0.020 . 1 . . . . . 103 ASP H . 50388 1 409 . 1 . 1 106 106 ASP C C 13 177.58 0.300 . 1 . . . . . 103 ASP C . 50388 1 410 . 1 . 1 106 106 ASP CA C 13 54.55 0.300 . 1 . . . . . 103 ASP CA . 50388 1 411 . 1 . 1 106 106 ASP CB C 13 41.59 0.300 . 1 . . . . . 103 ASP CB . 50388 1 412 . 1 . 1 106 106 ASP N N 15 120.45 0.300 . 1 . . . . . 103 ASP N . 50388 1 413 . 1 . 1 107 107 ILE H H 1 8.61 0.020 . 1 . . . . . 104 ILE H . 50388 1 414 . 1 . 1 107 107 ILE C C 13 178.08 0.300 . 1 . . . . . 104 ILE C . 50388 1 415 . 1 . 1 107 107 ILE CA C 13 62.15 0.300 . 1 . . . . . 104 ILE CA . 50388 1 416 . 1 . 1 107 107 ILE CB C 13 38.65 0.300 . 1 . . . . . 104 ILE CB . 50388 1 417 . 1 . 1 107 107 ILE N N 15 128.27 0.300 . 1 . . . . . 104 ILE N . 50388 1 418 . 1 . 1 108 108 GLN H H 1 9.14 0.020 . 1 . . . . . 105 GLN H . 50388 1 419 . 1 . 1 108 108 GLN C C 13 178.95 0.300 . 1 . . . . . 105 GLN C . 50388 1 420 . 1 . 1 108 108 GLN CA C 13 58.48 0.300 . 1 . . . . . 105 GLN CA . 50388 1 421 . 1 . 1 108 108 GLN CB C 13 28.00 0.300 . 1 . . . . . 105 GLN CB . 50388 1 422 . 1 . 1 108 108 GLN N N 15 124.13 0.300 . 1 . . . . . 105 GLN N . 50388 1 423 . 1 . 1 109 109 LEU H H 1 8.14 0.020 . 1 . . . . . 106 LEU H . 50388 1 424 . 1 . 1 109 109 LEU C C 13 177.93 0.300 . 1 . . . . . 106 LEU C . 50388 1 425 . 1 . 1 109 109 LEU CA C 13 56.44 0.300 . 1 . . . . . 106 LEU CA . 50388 1 426 . 1 . 1 109 109 LEU CB C 13 41.37 0.300 . 1 . . . . . 106 LEU CB . 50388 1 427 . 1 . 1 109 109 LEU N N 15 118.31 0.300 . 1 . . . . . 106 LEU N . 50388 1 428 . 1 . 1 110 110 LEU H H 1 8.31 0.020 . 1 . . . . . 107 LEU H . 50388 1 429 . 1 . 1 110 110 LEU C C 13 177.75 0.300 . 1 . . . . . 107 LEU C . 50388 1 430 . 1 . 1 110 110 LEU CA C 13 57.24 0.300 . 1 . . . . . 107 LEU CA . 50388 1 431 . 1 . 1 110 110 LEU CB C 13 42.61 0.300 . 1 . . . . . 107 LEU CB . 50388 1 432 . 1 . 1 110 110 LEU N N 15 121.71 0.300 . 1 . . . . . 107 LEU N . 50388 1 433 . 1 . 1 111 111 LYS H H 1 7.54 0.020 . 1 . . . . . 108 LYS H . 50388 1 434 . 1 . 1 111 111 LYS C C 13 177.53 0.300 . 1 . . . . . 108 LYS C . 50388 1 435 . 1 . 1 111 111 LYS CA C 13 60.40 0.300 . 1 . . . . . 108 LYS CA . 50388 1 436 . 1 . 1 111 111 LYS CB C 13 31.83 0.300 . 1 . . . . . 108 LYS CB . 50388 1 437 . 1 . 1 111 111 LYS N N 15 119.08 0.300 . 1 . . . . . 108 LYS N . 50388 1 438 . 1 . 1 112 112 SER H H 1 6.91 0.020 . 1 . . . . . 109 SER H . 50388 1 439 . 1 . 1 112 112 SER C C 13 175.85 0.300 . 1 . . . . . 109 SER C . 50388 1 440 . 1 . 1 112 112 SER CA C 13 61.85 0.300 . 1 . . . . . 109 SER CA . 50388 1 441 . 1 . 1 112 112 SER CB C 13 62.38 0.300 . 1 . . . . . 109 SER CB . 50388 1 442 . 1 . 1 112 112 SER N N 15 112.73 0.300 . 1 . . . . . 109 SER N . 50388 1 443 . 1 . 1 113 113 ALA H H 1 8.07 0.020 . 1 . . . . . 110 ALA H . 50388 1 444 . 1 . 1 113 113 ALA C C 13 180.10 0.300 . 1 . . . . . 110 ALA C . 50388 1 445 . 1 . 1 113 113 ALA CA C 13 54.67 0.300 . 1 . . . . . 110 ALA CA . 50388 1 446 . 1 . 1 113 113 ALA CB C 13 18.04 0.300 . 1 . . . . . 110 ALA CB . 50388 1 447 . 1 . 1 113 113 ALA N N 15 121.83 0.300 . 1 . . . . . 110 ALA N . 50388 1 448 . 1 . 1 114 114 TYR H H 1 8.04 0.020 . 1 . . . . . 111 TYR H . 50388 1 449 . 1 . 1 114 114 TYR C C 13 178.28 0.300 . 1 . . . . . 111 TYR C . 50388 1 450 . 1 . 1 114 114 TYR CA C 13 62.09 0.300 . 1 . . . . . 111 TYR CA . 50388 1 451 . 1 . 1 114 114 TYR CB C 13 37.63 0.300 . 1 . . . . . 111 TYR CB . 50388 1 452 . 1 . 1 114 114 TYR N N 15 115.59 0.300 . 1 . . . . . 111 TYR N . 50388 1 453 . 1 . 1 115 115 GLU H H 1 8.28 0.020 . 1 . . . . . 112 GLU H . 50388 1 454 . 1 . 1 115 115 GLU C C 13 179.70 0.300 . 1 . . . . . 112 GLU C . 50388 1 455 . 1 . 1 115 115 GLU CA C 13 59.30 0.300 . 1 . . . . . 112 GLU CA . 50388 1 456 . 1 . 1 115 115 GLU CB C 13 28.76 0.300 . 1 . . . . . 112 GLU CB . 50388 1 457 . 1 . 1 115 115 GLU N N 15 121.33 0.300 . 1 . . . . . 112 GLU N . 50388 1 458 . 1 . 1 116 116 ASN H H 1 7.32 0.020 . 1 . . . . . 113 ASN H . 50388 1 459 . 1 . 1 116 116 ASN C C 13 176.58 0.300 . 1 . . . . . 113 ASN C . 50388 1 460 . 1 . 1 116 116 ASN CA C 13 56.61 0.300 . 1 . . . . . 113 ASN CA . 50388 1 461 . 1 . 1 116 116 ASN CB C 13 39.65 0.300 . 1 . . . . . 113 ASN CB . 50388 1 462 . 1 . 1 116 116 ASN N N 15 113.56 0.300 . 1 . . . . . 113 ASN N . 50388 1 463 . 1 . 1 117 117 PHE H H 1 8.78 0.020 . 1 . . . . . 114 PHE H . 50388 1 464 . 1 . 1 117 117 PHE C C 13 177.27 0.300 . 1 . . . . . 114 PHE C . 50388 1 465 . 1 . 1 117 117 PHE CA C 13 58.25 0.300 . 1 . . . . . 114 PHE CA . 50388 1 466 . 1 . 1 117 117 PHE CB C 13 37.57 0.300 . 1 . . . . . 114 PHE CB . 50388 1 467 . 1 . 1 117 117 PHE N N 15 118.12 0.300 . 1 . . . . . 114 PHE N . 50388 1 468 . 1 . 1 118 118 ASN H H 1 7.54 0.020 . 1 . . . . . 115 ASN H . 50388 1 469 . 1 . 1 118 118 ASN C C 13 175.35 0.300 . 1 . . . . . 115 ASN C . 50388 1 470 . 1 . 1 118 118 ASN CA C 13 54.81 0.300 . 1 . . . . . 115 ASN CA . 50388 1 471 . 1 . 1 118 118 ASN CB C 13 37.69 0.300 . 1 . . . . . 115 ASN CB . 50388 1 472 . 1 . 1 118 118 ASN N N 15 112.26 0.300 . 1 . . . . . 115 ASN N . 50388 1 473 . 1 . 1 119 119 GLN H H 1 6.96 0.020 . 1 . . . . . 116 GLN H . 50388 1 474 . 1 . 1 119 119 GLN C C 13 173.47 0.300 . 1 . . . . . 116 GLN C . 50388 1 475 . 1 . 1 119 119 GLN CA C 13 55.67 0.300 . 1 . . . . . 116 GLN CA . 50388 1 476 . 1 . 1 119 119 GLN CB C 13 28.93 0.300 . 1 . . . . . 116 GLN CB . 50388 1 477 . 1 . 1 119 119 GLN N N 15 117.07 0.300 . 1 . . . . . 116 GLN N . 50388 1 478 . 1 . 1 120 120 HIS H H 1 7.74 0.020 . 1 . . . . . 117 HIS H . 50388 1 479 . 1 . 1 120 120 HIS C C 13 173.33 0.300 . 1 . . . . . 117 HIS C . 50388 1 480 . 1 . 1 120 120 HIS CA C 13 54.70 0.300 . 1 . . . . . 117 HIS CA . 50388 1 481 . 1 . 1 120 120 HIS CB C 13 33.69 0.300 . 1 . . . . . 117 HIS CB . 50388 1 482 . 1 . 1 120 120 HIS N N 15 119.28 0.300 . 1 . . . . . 117 HIS N . 50388 1 483 . 1 . 1 121 121 GLU H H 1 8.70 0.020 . 1 . . . . . 118 GLU H . 50388 1 484 . 1 . 1 121 121 GLU C C 13 176.89 0.300 . 1 . . . . . 118 GLU C . 50388 1 485 . 1 . 1 121 121 GLU CA C 13 60.00 0.300 . 1 . . . . . 118 GLU CA . 50388 1 486 . 1 . 1 121 121 GLU CB C 13 30.58 0.300 . 1 . . . . . 118 GLU CB . 50388 1 487 . 1 . 1 121 121 GLU N N 15 120.51 0.300 . 1 . . . . . 118 GLU N . 50388 1 488 . 1 . 1 122 122 VAL H H 1 7.82 0.020 . 1 . . . . . 119 VAL H . 50388 1 489 . 1 . 1 122 122 VAL C C 13 175.62 0.300 . 1 . . . . . 119 VAL C . 50388 1 490 . 1 . 1 122 122 VAL CA C 13 60.39 0.300 . 1 . . . . . 119 VAL CA . 50388 1 491 . 1 . 1 122 122 VAL CB C 13 34.79 0.300 . 1 . . . . . 119 VAL CB . 50388 1 492 . 1 . 1 122 122 VAL N N 15 115.03 0.300 . 1 . . . . . 119 VAL N . 50388 1 493 . 1 . 1 123 123 LEU H H 1 8.77 0.020 . 1 . . . . . 120 LEU H . 50388 1 494 . 1 . 1 123 123 LEU C C 13 173.49 0.300 . 1 . . . . . 120 LEU C . 50388 1 495 . 1 . 1 123 123 LEU CA C 13 55.09 0.300 . 1 . . . . . 120 LEU CA . 50388 1 496 . 1 . 1 123 123 LEU CB C 13 45.64 0.300 . 1 . . . . . 120 LEU CB . 50388 1 497 . 1 . 1 123 123 LEU N N 15 126.87 0.300 . 1 . . . . . 120 LEU N . 50388 1 498 . 1 . 1 124 124 LEU H H 1 7.79 0.020 . 1 . . . . . 121 LEU H . 50388 1 499 . 1 . 1 124 124 LEU C C 13 174.48 0.300 . 1 . . . . . 121 LEU C . 50388 1 500 . 1 . 1 124 124 LEU CA C 13 53.64 0.300 . 1 . . . . . 121 LEU CA . 50388 1 501 . 1 . 1 124 124 LEU CB C 13 43.96 0.300 . 1 . . . . . 121 LEU CB . 50388 1 502 . 1 . 1 124 124 LEU N N 15 123.70 0.300 . 1 . . . . . 121 LEU N . 50388 1 503 . 1 . 1 125 125 ALA H H 1 9.66 0.020 . 1 . . . . . 122 ALA H . 50388 1 504 . 1 . 1 125 125 ALA CA C 13 49.75 0.300 . 1 . . . . . 122 ALA CA . 50388 1 505 . 1 . 1 125 125 ALA CB C 13 22.80 0.300 . 1 . . . . . 122 ALA CB . 50388 1 506 . 1 . 1 125 125 ALA N N 15 129.41 0.300 . 1 . . . . . 122 ALA N . 50388 1 507 . 1 . 1 126 126 PRO C C 13 173.93 0.300 . 1 . . . . . 123 PRO C . 50388 1 508 . 1 . 1 126 126 PRO CA C 13 60.65 0.300 . 1 . . . . . 123 PRO CA . 50388 1 509 . 1 . 1 126 126 PRO CB C 13 33.79 0.300 . 1 . . . . . 123 PRO CB . 50388 1 510 . 1 . 1 127 127 LEU H H 1 8.08 0.020 . 1 . . . . . 124 LEU H . 50388 1 511 . 1 . 1 127 127 LEU C C 13 175.97 0.300 . 1 . . . . . 124 LEU C . 50388 1 512 . 1 . 1 127 127 LEU CA C 13 53.70 0.300 . 1 . . . . . 124 LEU CA . 50388 1 513 . 1 . 1 127 127 LEU CB C 13 42.91 0.300 . 1 . . . . . 124 LEU CB . 50388 1 514 . 1 . 1 127 127 LEU N N 15 114.03 0.300 . 1 . . . . . 124 LEU N . 50388 1 515 . 1 . 1 128 128 LEU H H 1 7.17 0.020 . 1 . . . . . 125 LEU H . 50388 1 516 . 1 . 1 128 128 LEU C C 13 177.95 0.300 . 1 . . . . . 125 LEU C . 50388 1 517 . 1 . 1 128 128 LEU CA C 13 55.65 0.300 . 1 . . . . . 125 LEU CA . 50388 1 518 . 1 . 1 128 128 LEU CB C 13 42.66 0.300 . 1 . . . . . 125 LEU CB . 50388 1 519 . 1 . 1 128 128 LEU N N 15 121.45 0.300 . 1 . . . . . 125 LEU N . 50388 1 520 . 1 . 1 129 129 SER H H 1 8.67 0.020 . 1 . . . . . 126 SER H . 50388 1 521 . 1 . 1 129 129 SER C C 13 172.53 0.300 . 1 . . . . . 126 SER C . 50388 1 522 . 1 . 1 129 129 SER CA C 13 61.11 0.300 . 1 . . . . . 126 SER CA . 50388 1 523 . 1 . 1 129 129 SER CB C 13 64.18 0.300 . 1 . . . . . 126 SER CB . 50388 1 524 . 1 . 1 129 129 SER N N 15 112.89 0.300 . 1 . . . . . 126 SER N . 50388 1 525 . 1 . 1 130 130 ALA H H 1 6.69 0.020 . 1 . . . . . 127 ALA H . 50388 1 526 . 1 . 1 130 130 ALA C C 13 176.57 0.300 . 1 . . . . . 127 ALA C . 50388 1 527 . 1 . 1 130 130 ALA CA C 13 52.32 0.300 . 1 . . . . . 127 ALA CA . 50388 1 528 . 1 . 1 130 130 ALA CB C 13 20.46 0.300 . 1 . . . . . 127 ALA CB . 50388 1 529 . 1 . 1 130 130 ALA N N 15 118.72 0.300 . 1 . . . . . 127 ALA N . 50388 1 530 . 1 . 1 131 131 GLY H H 1 9.92 0.020 . 1 . . . . . 128 GLY H . 50388 1 531 . 1 . 1 131 131 GLY CA C 13 44.88 0.300 . 1 . . . . . 128 GLY CA . 50388 1 532 . 1 . 1 131 131 GLY N N 15 114.96 0.300 . 1 . . . . . 128 GLY N . 50388 1 533 . 1 . 1 134 134 GLY H H 1 7.66 0.020 . 1 . . . . . 131 GLY H . 50388 1 534 . 1 . 1 134 134 GLY C C 13 174.86 0.300 . 1 . . . . . 131 GLY C . 50388 1 535 . 1 . 1 134 134 GLY CA C 13 47.87 0.300 . 1 . . . . . 131 GLY CA . 50388 1 536 . 1 . 1 134 134 GLY N N 15 104.61 0.300 . 1 . . . . . 131 GLY N . 50388 1 537 . 1 . 1 135 135 ALA H H 1 9.51 0.020 . 1 . . . . . 132 ALA H . 50388 1 538 . 1 . 1 135 135 ALA C C 13 176.57 0.300 . 1 . . . . . 132 ALA C . 50388 1 539 . 1 . 1 135 135 ALA CA C 13 51.30 0.300 . 1 . . . . . 132 ALA CA . 50388 1 540 . 1 . 1 135 135 ALA CB C 13 19.17 0.300 . 1 . . . . . 132 ALA CB . 50388 1 541 . 1 . 1 135 135 ALA N N 15 123.30 0.300 . 1 . . . . . 132 ALA N . 50388 1 542 . 1 . 1 136 136 ASP H H 1 8.63 0.020 . 1 . . . . . 133 ASP H . 50388 1 543 . 1 . 1 136 136 ASP CA C 13 52.07 0.300 . 1 . . . . . 133 ASP CA . 50388 1 544 . 1 . 1 136 136 ASP CB C 13 42.08 0.300 . 1 . . . . . 133 ASP CB . 50388 1 545 . 1 . 1 136 136 ASP N N 15 122.30 0.300 . 1 . . . . . 133 ASP N . 50388 1 546 . 1 . 1 137 137 PRO C C 13 177.71 0.300 . 1 . . . . . 134 PRO C . 50388 1 547 . 1 . 1 137 137 PRO CA C 13 65.57 0.300 . 1 . . . . . 134 PRO CA . 50388 1 548 . 1 . 1 137 137 PRO CB C 13 33.61 0.300 . 1 . . . . . 134 PRO CB . 50388 1 549 . 1 . 1 138 138 ILE H H 1 7.90 0.020 . 1 . . . . . 135 ILE H . 50388 1 550 . 1 . 1 138 138 ILE C C 13 178.03 0.300 . 1 . . . . . 135 ILE C . 50388 1 551 . 1 . 1 138 138 ILE CA C 13 64.33 0.300 . 1 . . . . . 135 ILE CA . 50388 1 552 . 1 . 1 138 138 ILE CB C 13 36.67 0.300 . 1 . . . . . 135 ILE CB . 50388 1 553 . 1 . 1 138 138 ILE N N 15 116.28 0.300 . 1 . . . . . 135 ILE N . 50388 1 554 . 1 . 1 139 139 HIS H H 1 7.62 0.020 . 1 . . . . . 136 HIS H . 50388 1 555 . 1 . 1 139 139 HIS C C 13 176.65 0.300 . 1 . . . . . 136 HIS C . 50388 1 556 . 1 . 1 139 139 HIS CA C 13 59.66 0.300 . 1 . . . . . 136 HIS CA . 50388 1 557 . 1 . 1 139 139 HIS CB C 13 30.53 0.300 . 1 . . . . . 136 HIS CB . 50388 1 558 . 1 . 1 139 139 HIS N N 15 120.11 0.300 . 1 . . . . . 136 HIS N . 50388 1 559 . 1 . 1 140 140 SER H H 1 8.16 0.020 . 1 . . . . . 137 SER H . 50388 1 560 . 1 . 1 140 140 SER C C 13 176.41 0.300 . 1 . . . . . 137 SER C . 50388 1 561 . 1 . 1 140 140 SER CA C 13 61.43 0.300 . 1 . . . . . 137 SER CA . 50388 1 562 . 1 . 1 140 140 SER CB C 13 63.41 0.300 . 1 . . . . . 137 SER CB . 50388 1 563 . 1 . 1 140 140 SER N N 15 109.93 0.300 . 1 . . . . . 137 SER N . 50388 1 564 . 1 . 1 141 141 LEU H H 1 8.26 0.020 . 1 . . . . . 138 LEU H . 50388 1 565 . 1 . 1 141 141 LEU C C 13 177.22 0.300 . 1 . . . . . 138 LEU C . 50388 1 566 . 1 . 1 141 141 LEU CA C 13 57.59 0.300 . 1 . . . . . 138 LEU CA . 50388 1 567 . 1 . 1 141 141 LEU CB C 13 41.00 0.300 . 1 . . . . . 138 LEU CB . 50388 1 568 . 1 . 1 141 141 LEU N N 15 118.18 0.300 . 1 . . . . . 138 LEU N . 50388 1 569 . 1 . 1 142 142 ARG H H 1 8.21 0.020 . 1 . . . . . 139 ARG H . 50388 1 570 . 1 . 1 142 142 ARG C C 13 178.07 0.300 . 1 . . . . . 139 ARG C . 50388 1 571 . 1 . 1 142 142 ARG CA C 13 59.38 0.300 . 1 . . . . . 139 ARG CA . 50388 1 572 . 1 . 1 142 142 ARG CB C 13 29.20 0.300 . 1 . . . . . 139 ARG CB . 50388 1 573 . 1 . 1 142 142 ARG N N 15 119.85 0.300 . 1 . . . . . 139 ARG N . 50388 1 574 . 1 . 1 143 143 VAL H H 1 8.37 0.020 . 1 . . . . . 140 VAL H . 50388 1 575 . 1 . 1 143 143 VAL C C 13 178.63 0.300 . 1 . . . . . 140 VAL C . 50388 1 576 . 1 . 1 143 143 VAL CA C 13 66.26 0.300 . 1 . . . . . 140 VAL CA . 50388 1 577 . 1 . 1 143 143 VAL CB C 13 30.79 0.300 . 1 . . . . . 140 VAL CB . 50388 1 578 . 1 . 1 143 143 VAL N N 15 118.21 0.300 . 1 . . . . . 140 VAL N . 50388 1 579 . 1 . 1 144 144 CYS H H 1 7.83 0.020 . 1 . . . . . 141 CYS H . 50388 1 580 . 1 . 1 144 144 CYS C C 13 175.92 0.300 . 1 . . . . . 141 CYS C . 50388 1 581 . 1 . 1 144 144 CYS CA C 13 62.82 0.300 . 1 . . . . . 141 CYS CA . 50388 1 582 . 1 . 1 144 144 CYS CB C 13 25.55 0.300 . 1 . . . . . 141 CYS CB . 50388 1 583 . 1 . 1 144 144 CYS N N 15 123.48 0.300 . 1 . . . . . 141 CYS N . 50388 1 584 . 1 . 1 145 145 VAL H H 1 8.31 0.020 . 1 . . . . . 142 VAL H . 50388 1 585 . 1 . 1 145 145 VAL C C 13 177.76 0.300 . 1 . . . . . 142 VAL C . 50388 1 586 . 1 . 1 145 145 VAL CA C 13 65.59 0.300 . 1 . . . . . 142 VAL CA . 50388 1 587 . 1 . 1 145 145 VAL CB C 13 31.47 0.300 . 1 . . . . . 142 VAL CB . 50388 1 588 . 1 . 1 145 145 VAL N N 15 115.42 0.300 . 1 . . . . . 142 VAL N . 50388 1 589 . 1 . 1 146 146 ASP H H 1 7.95 0.020 . 1 . . . . . 143 ASP H . 50388 1 590 . 1 . 1 146 146 ASP C C 13 176.91 0.300 . 1 . . . . . 143 ASP C . 50388 1 591 . 1 . 1 146 146 ASP CA C 13 55.69 0.300 . 1 . . . . . 143 ASP CA . 50388 1 592 . 1 . 1 146 146 ASP CB C 13 41.51 0.300 . 1 . . . . . 143 ASP CB . 50388 1 593 . 1 . 1 146 146 ASP N N 15 117.00 0.300 . 1 . . . . . 143 ASP N . 50388 1 594 . 1 . 1 147 147 THR H H 1 7.73 0.020 . 1 . . . . . 144 THR H . 50388 1 595 . 1 . 1 147 147 THR C C 13 174.53 0.300 . 1 . . . . . 144 THR C . 50388 1 596 . 1 . 1 147 147 THR CA C 13 64.84 0.300 . 1 . . . . . 144 THR CA . 50388 1 597 . 1 . 1 147 147 THR CB C 13 70.64 0.300 . 1 . . . . . 144 THR CB . 50388 1 598 . 1 . 1 147 147 THR N N 15 114.51 0.300 . 1 . . . . . 144 THR N . 50388 1 599 . 1 . 1 148 148 VAL H H 1 8.56 0.020 . 1 . . . . . 145 VAL H . 50388 1 600 . 1 . 1 148 148 VAL C C 13 176.63 0.300 . 1 . . . . . 145 VAL C . 50388 1 601 . 1 . 1 148 148 VAL CA C 13 63.86 0.300 . 1 . . . . . 145 VAL CA . 50388 1 602 . 1 . 1 148 148 VAL CB C 13 31.07 0.300 . 1 . . . . . 145 VAL CB . 50388 1 603 . 1 . 1 148 148 VAL N N 15 122.62 0.300 . 1 . . . . . 145 VAL N . 50388 1 604 . 1 . 1 149 149 ARG H H 1 10.24 0.020 . 1 . . . . . 146 ARG H . 50388 1 605 . 1 . 1 149 149 ARG C C 13 177.03 0.300 . 1 . . . . . 146 ARG C . 50388 1 606 . 1 . 1 149 149 ARG CA C 13 55.22 0.300 . 1 . . . . . 146 ARG CA . 50388 1 607 . 1 . 1 149 149 ARG CB C 13 31.83 0.300 . 1 . . . . . 146 ARG CB . 50388 1 608 . 1 . 1 149 149 ARG N N 15 126.84 0.300 . 1 . . . . . 146 ARG N . 50388 1 609 . 1 . 1 150 150 THR H H 1 7.35 0.020 . 1 . . . . . 147 THR H . 50388 1 610 . 1 . 1 150 150 THR C C 13 172.93 0.300 . 1 . . . . . 147 THR C . 50388 1 611 . 1 . 1 150 150 THR CA C 13 60.29 0.300 . 1 . . . . . 147 THR CA . 50388 1 612 . 1 . 1 150 150 THR CB C 13 68.10 0.300 . 1 . . . . . 147 THR CB . 50388 1 613 . 1 . 1 150 150 THR N N 15 113.08 0.300 . 1 . . . . . 147 THR N . 50388 1 614 . 1 . 1 151 151 ASN H H 1 7.80 0.020 . 1 . . . . . 148 ASN H . 50388 1 615 . 1 . 1 151 151 ASN C C 13 172.55 0.300 . 1 . . . . . 148 ASN C . 50388 1 616 . 1 . 1 151 151 ASN CA C 13 54.05 0.300 . 1 . . . . . 148 ASN CA . 50388 1 617 . 1 . 1 151 151 ASN CB C 13 39.89 0.300 . 1 . . . . . 148 ASN CB . 50388 1 618 . 1 . 1 151 151 ASN N N 15 115.73 0.300 . 1 . . . . . 148 ASN N . 50388 1 619 . 1 . 1 152 152 VAL H H 1 8.85 0.020 . 1 . . . . . 149 VAL H . 50388 1 620 . 1 . 1 152 152 VAL C C 13 170.96 0.300 . 1 . . . . . 149 VAL C . 50388 1 621 . 1 . 1 152 152 VAL CA C 13 59.65 0.300 . 1 . . . . . 149 VAL CA . 50388 1 622 . 1 . 1 152 152 VAL CB C 13 34.59 0.300 . 1 . . . . . 149 VAL CB . 50388 1 623 . 1 . 1 152 152 VAL N N 15 123.75 0.300 . 1 . . . . . 149 VAL N . 50388 1 624 . 1 . 1 153 153 TYR H H 1 8.70 0.020 . 1 . . . . . 150 TYR H . 50388 1 625 . 1 . 1 153 153 TYR C C 13 174.00 0.300 . 1 . . . . . 150 TYR C . 50388 1 626 . 1 . 1 153 153 TYR CA C 13 56.53 0.300 . 1 . . . . . 150 TYR CA . 50388 1 627 . 1 . 1 153 153 TYR CB C 13 37.45 0.300 . 1 . . . . . 150 TYR CB . 50388 1 628 . 1 . 1 153 153 TYR N N 15 129.22 0.300 . 1 . . . . . 150 TYR N . 50388 1 629 . 1 . 1 154 154 LEU H H 1 9.12 0.020 . 1 . . . . . 151 LEU H . 50388 1 630 . 1 . 1 154 154 LEU C C 13 175.92 0.300 . 1 . . . . . 151 LEU C . 50388 1 631 . 1 . 1 154 154 LEU CA C 13 53.24 0.300 . 1 . . . . . 151 LEU CA . 50388 1 632 . 1 . 1 154 154 LEU CB C 13 44.84 0.300 . 1 . . . . . 151 LEU CB . 50388 1 633 . 1 . 1 154 154 LEU N N 15 123.55 0.300 . 1 . . . . . 151 LEU N . 50388 1 634 . 1 . 1 155 155 ALA H H 1 8.36 0.020 . 1 . . . . . 152 ALA H . 50388 1 635 . 1 . 1 155 155 ALA C C 13 175.94 0.300 . 1 . . . . . 152 ALA C . 50388 1 636 . 1 . 1 155 155 ALA CA C 13 50.11 0.300 . 1 . . . . . 152 ALA CA . 50388 1 637 . 1 . 1 155 155 ALA CB C 13 18.98 0.300 . 1 . . . . . 152 ALA CB . 50388 1 638 . 1 . 1 155 155 ALA N N 15 125.31 0.300 . 1 . . . . . 152 ALA N . 50388 1 639 . 1 . 1 156 156 VAL H H 1 8.80 0.020 . 1 . . . . . 153 VAL H . 50388 1 640 . 1 . 1 156 156 VAL C C 13 175.44 0.300 . 1 . . . . . 153 VAL C . 50388 1 641 . 1 . 1 156 156 VAL CA C 13 61.18 0.300 . 1 . . . . . 153 VAL CA . 50388 1 642 . 1 . 1 156 156 VAL CB C 13 35.25 0.300 . 1 . . . . . 153 VAL CB . 50388 1 643 . 1 . 1 156 156 VAL N N 15 122.06 0.300 . 1 . . . . . 153 VAL N . 50388 1 644 . 1 . 1 157 157 PHE H H 1 6.94 0.020 . 1 . . . . . 154 PHE H . 50388 1 645 . 1 . 1 157 157 PHE C C 13 175.33 0.300 . 1 . . . . . 154 PHE C . 50388 1 646 . 1 . 1 157 157 PHE CA C 13 59.58 0.300 . 1 . . . . . 154 PHE CA . 50388 1 647 . 1 . 1 157 157 PHE CB C 13 38.20 0.300 . 1 . . . . . 154 PHE CB . 50388 1 648 . 1 . 1 157 157 PHE N N 15 131.34 0.300 . 1 . . . . . 154 PHE N . 50388 1 649 . 1 . 1 158 158 ASP H H 1 8.62 0.020 . 1 . . . . . 155 ASP H . 50388 1 650 . 1 . 1 158 158 ASP C C 13 176.00 0.300 . 1 . . . . . 155 ASP C . 50388 1 651 . 1 . 1 158 158 ASP CA C 13 54.20 0.300 . 1 . . . . . 155 ASP CA . 50388 1 652 . 1 . 1 158 158 ASP CB C 13 41.99 0.300 . 1 . . . . . 155 ASP CB . 50388 1 653 . 1 . 1 158 158 ASP N N 15 121.15 0.300 . 1 . . . . . 155 ASP N . 50388 1 654 . 1 . 1 159 159 LYS H H 1 8.72 0.020 . 1 . . . . . 156 LYS H . 50388 1 655 . 1 . 1 159 159 LYS C C 13 176.94 0.300 . 1 . . . . . 156 LYS C . 50388 1 656 . 1 . 1 159 159 LYS CA C 13 59.61 0.300 . 1 . . . . . 156 LYS CA . 50388 1 657 . 1 . 1 159 159 LYS CB C 13 32.75 0.300 . 1 . . . . . 156 LYS CB . 50388 1 658 . 1 . 1 159 159 LYS N N 15 129.81 0.300 . 1 . . . . . 156 LYS N . 50388 1 659 . 1 . 1 160 160 ASN H H 1 8.11 0.020 . 1 . . . . . 157 ASN H . 50388 1 660 . 1 . 1 160 160 ASN C C 13 178.37 0.300 . 1 . . . . . 157 ASN C . 50388 1 661 . 1 . 1 160 160 ASN CA C 13 56.17 0.300 . 1 . . . . . 157 ASN CA . 50388 1 662 . 1 . 1 160 160 ASN CB C 13 37.58 0.300 . 1 . . . . . 157 ASN CB . 50388 1 663 . 1 . 1 160 160 ASN N N 15 116.07 0.300 . 1 . . . . . 157 ASN N . 50388 1 664 . 1 . 1 161 161 LEU H H 1 8.10 0.020 . 1 . . . . . 158 LEU H . 50388 1 665 . 1 . 1 161 161 LEU C C 13 177.62 0.300 . 1 . . . . . 158 LEU C . 50388 1 666 . 1 . 1 161 161 LEU CA C 13 57.43 0.300 . 1 . . . . . 158 LEU CA . 50388 1 667 . 1 . 1 161 161 LEU CB C 13 41.03 0.300 . 1 . . . . . 158 LEU CB . 50388 1 668 . 1 . 1 161 161 LEU N N 15 122.53 0.300 . 1 . . . . . 158 LEU N . 50388 1 669 . 1 . 1 162 162 TYR H H 1 8.65 0.020 . 1 . . . . . 159 TYR H . 50388 1 670 . 1 . 1 162 162 TYR C C 13 175.71 0.300 . 1 . . . . . 159 TYR C . 50388 1 671 . 1 . 1 162 162 TYR CA C 13 62.97 0.300 . 1 . . . . . 159 TYR CA . 50388 1 672 . 1 . 1 162 162 TYR CB C 13 38.09 0.300 . 1 . . . . . 159 TYR CB . 50388 1 673 . 1 . 1 162 162 TYR N N 15 120.15 0.300 . 1 . . . . . 159 TYR N . 50388 1 674 . 1 . 1 163 163 ASP H H 1 8.61 0.020 . 1 . . . . . 160 ASP H . 50388 1 675 . 1 . 1 163 163 ASP C C 13 179.48 0.300 . 1 . . . . . 160 ASP C . 50388 1 676 . 1 . 1 163 163 ASP CA C 13 57.13 0.300 . 1 . . . . . 160 ASP CA . 50388 1 677 . 1 . 1 163 163 ASP CB C 13 39.72 0.300 . 1 . . . . . 160 ASP CB . 50388 1 678 . 1 . 1 163 163 ASP N N 15 117.67 0.300 . 1 . . . . . 160 ASP N . 50388 1 679 . 1 . 1 164 164 LYS H H 1 7.76 0.020 . 1 . . . . . 161 LYS H . 50388 1 680 . 1 . 1 164 164 LYS C C 13 179.24 0.300 . 1 . . . . . 161 LYS C . 50388 1 681 . 1 . 1 164 164 LYS CA C 13 58.83 0.300 . 1 . . . . . 161 LYS CA . 50388 1 682 . 1 . 1 164 164 LYS CB C 13 32.48 0.300 . 1 . . . . . 161 LYS CB . 50388 1 683 . 1 . 1 164 164 LYS N N 15 121.73 0.300 . 1 . . . . . 161 LYS N . 50388 1 684 . 1 . 1 165 165 LEU H H 1 8.82 0.020 . 1 . . . . . 162 LEU H . 50388 1 685 . 1 . 1 165 165 LEU C C 13 178.88 0.300 . 1 . . . . . 162 LEU C . 50388 1 686 . 1 . 1 165 165 LEU CA C 13 58.01 0.300 . 1 . . . . . 162 LEU CA . 50388 1 687 . 1 . 1 165 165 LEU CB C 13 41.50 0.300 . 1 . . . . . 162 LEU CB . 50388 1 688 . 1 . 1 165 165 LEU N N 15 121.73 0.300 . 1 . . . . . 162 LEU N . 50388 1 689 . 1 . 1 166 166 VAL H H 1 8.21 0.020 . 1 . . . . . 163 VAL H . 50388 1 690 . 1 . 1 166 166 VAL C C 13 178.24 0.300 . 1 . . . . . 163 VAL C . 50388 1 691 . 1 . 1 166 166 VAL CA C 13 67.15 0.300 . 1 . . . . . 163 VAL CA . 50388 1 692 . 1 . 1 166 166 VAL CB C 13 31.55 0.300 . 1 . . . . . 163 VAL CB . 50388 1 693 . 1 . 1 166 166 VAL N N 15 116.98 0.300 . 1 . . . . . 163 VAL N . 50388 1 694 . 1 . 1 167 167 SER H H 1 7.88 0.020 . 1 . . . . . 164 SER H . 50388 1 695 . 1 . 1 167 167 SER C C 13 176.86 0.300 . 1 . . . . . 164 SER C . 50388 1 696 . 1 . 1 167 167 SER CA C 13 61.56 0.300 . 1 . . . . . 164 SER CA . 50388 1 697 . 1 . 1 167 167 SER CB C 13 62.72 0.300 . 1 . . . . . 164 SER CB . 50388 1 698 . 1 . 1 167 167 SER N N 15 113.08 0.300 . 1 . . . . . 164 SER N . 50388 1 699 . 1 . 1 168 168 SER H H 1 7.92 0.020 . 1 . . . . . 165 SER H . 50388 1 700 . 1 . 1 168 168 SER C C 13 175.69 0.300 . 1 . . . . . 165 SER C . 50388 1 701 . 1 . 1 168 168 SER CA C 13 61.11 0.300 . 1 . . . . . 165 SER CA . 50388 1 702 . 1 . 1 168 168 SER CB C 13 63.26 0.300 . 1 . . . . . 165 SER CB . 50388 1 703 . 1 . 1 168 168 SER N N 15 115.17 0.300 . 1 . . . . . 165 SER N . 50388 1 704 . 1 . 1 169 169 PHE H H 1 8.11 0.020 . 1 . . . . . 166 PHE H . 50388 1 705 . 1 . 1 169 169 PHE C C 13 176.86 0.300 . 1 . . . . . 166 PHE C . 50388 1 706 . 1 . 1 169 169 PHE CA C 13 61.09 0.300 . 1 . . . . . 166 PHE CA . 50388 1 707 . 1 . 1 169 169 PHE CB C 13 40.17 0.300 . 1 . . . . . 166 PHE CB . 50388 1 708 . 1 . 1 169 169 PHE N N 15 121.47 0.300 . 1 . . . . . 166 PHE N . 50388 1 709 . 1 . 1 170 170 LEU H H 1 8.06 0.020 . 1 . . . . . 167 LEU H . 50388 1 710 . 1 . 1 170 170 LEU C C 13 177.59 0.300 . 1 . . . . . 167 LEU C . 50388 1 711 . 1 . 1 170 170 LEU CA C 13 55.75 0.300 . 1 . . . . . 167 LEU CA . 50388 1 712 . 1 . 1 170 170 LEU CB C 13 42.11 0.300 . 1 . . . . . 167 LEU CB . 50388 1 713 . 1 . 1 170 170 LEU N N 15 117.86 0.300 . 1 . . . . . 167 LEU N . 50388 1 714 . 1 . 1 171 171 GLU H H 1 7.72 0.020 . 1 . . . . . 168 GLU H . 50388 1 715 . 1 . 1 171 171 GLU C C 13 176.29 0.300 . 1 . . . . . 168 GLU C . 50388 1 716 . 1 . 1 171 171 GLU CA C 13 56.71 0.300 . 1 . . . . . 168 GLU CA . 50388 1 717 . 1 . 1 171 171 GLU CB C 13 29.82 0.300 . 1 . . . . . 168 GLU CB . 50388 1 718 . 1 . 1 171 171 GLU N N 15 118.58 0.300 . 1 . . . . . 168 GLU N . 50388 1 719 . 1 . 1 172 172 MET H H 1 7.91 0.020 . 1 . . . . . 169 MET H . 50388 1 720 . 1 . 1 172 172 MET C C 13 175.09 0.300 . 1 . . . . . 169 MET C . 50388 1 721 . 1 . 1 172 172 MET CA C 13 55.66 0.300 . 1 . . . . . 169 MET CA . 50388 1 722 . 1 . 1 172 172 MET CB C 13 32.59 0.300 . 1 . . . . . 169 MET CB . 50388 1 723 . 1 . 1 172 172 MET N N 15 120.44 0.300 . 1 . . . . . 169 MET N . 50388 1 724 . 1 . 1 173 173 LYS H H 1 7.79 0.020 . 1 . . . . . 170 LYS H . 50388 1 725 . 1 . 1 173 173 LYS CA C 13 57.60 0.300 . 1 . . . . . 170 LYS CA . 50388 1 726 . 1 . 1 173 173 LYS CB C 13 33.46 0.300 . 1 . . . . . 170 LYS CB . 50388 1 727 . 1 . 1 173 173 LYS N N 15 127.53 0.300 . 1 . . . . . 170 LYS N . 50388 1 stop_ save_