data_52984 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52984 _Entry.Title ; ADP Ribosylation Factor Arf6 complexed with GDP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-28 _Entry.Accession_date 2025-03-28 _Entry.Last_release_date 2025-03-29 _Entry.Original_release_date 2025-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Noam Hantman . . . 0000-0002-5780-8356 52984 2 Tejaswi Koduru . . . . 52984 3 Edgar Peters . V. . . 52984 4 Michel Jaworek . W. . . 52984 5 Scott McCallum . A. . . 52984 6 Richard Gillilan . E. . . 52984 7 Roland Winter . . . . 52984 8 Jacqueline Cherfils . . . . 52984 9 Catherine Royer . A. . . 52984 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rensselaer Polytechnic Institute' . 52984 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52984 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 52984 '15N chemical shifts' 140 52984 '1H chemical shifts' 269 52984 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-11-15 . original BMRB . 52984 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52984 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40721149 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sequence Determinants of Allosteric Back-to-front Control of the Arf Nucleotide Switch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 437 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 169361 _Citation.Page_last 169361 _Citation.Year 2025 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Noam Hantman . . . . 52984 1 2 Tejaswi Koduru . . . . 52984 1 3 Edgar Peters . V. . . 52984 1 4 Michel Jaworek . W. . . 52984 1 5 Scott McCallum . A. . . 52984 1 6 Richard Gillilan . E. . . 52984 1 7 Roland Winter . . . . 52984 1 8 Jacqueline Cherfils . . . . 52984 1 9 Catherine Royer . A. . . 52984 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52984 _Assembly.ID 1 _Assembly.Name Arf6-GDP _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _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 Ar6 1 $entity_1 . . yes native no no . . . 52984 1 2 GDP 2 $entity_GDP . . no native no no . . . 52984 1 3 Mg 3 $entity_MG . . no native no no . . . 52984 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 hydrogen sing . 1 . 1 ALA 156 156 N . 2 . 2 GDP 1 1 O6 . . . . . . . . . . . . 52984 1 2 hydrogen sing . 1 . 1 ASP 125 125 OD1 . 2 . 2 GDP 1 1 N1 . . . . . . . . . . . . 52984 1 3 hydrogen sing . 1 . 1 ASP 125 125 OD2 . 2 . 2 GDP 1 1 N2 . . . . . . . . . . . . 52984 1 4 hydrogen sing . 1 . 1 ASN 122 122 ND2 . 2 . 2 GDP 1 1 N7 . . . . . . . . . . . . 52984 1 5 hydrogen sing . 1 . 1 THR 28 28 OG1 . 2 . 2 GDP 1 1 O1A . . . . . . . . . . . . 52984 1 6 hydrogen sing . 1 . 1 THR 28 28 N . 2 . 2 GDP 1 1 O1A . . . . . . . . . . . . 52984 1 7 hydrogen sing . 1 . 1 THR 27 27 OG1 . 2 . 2 GDP 1 1 O2B . . . . . . . . . . . . 52984 1 8 hydrogen sing . 1 . 1 THR 27 27 N . 2 . 2 GDP 1 1 O2B . . . . . . . . . . . . 52984 1 9 hydrogen sing . 1 . 1 LYS 26 26 NZ . 2 . 2 GDP 1 1 O1B . . . . . . . . . . . . 52984 1 10 hydrogen sing . 1 . 1 LYS 26 26 N . 2 . 2 GDP 1 1 O1B . . . . . . . . . . . . 52984 1 11 hydrogen sing . 1 . 1 GLY 25 25 N . 2 . 2 GDP 1 1 O3A . . . . . . . . . . . . 52984 1 12 hydrogen sing . 1 . 1 GLY 25 25 N . 2 . 2 GDP 1 1 O1B . . . . . . . . . . . . 52984 1 13 hydrogen sing . 1 . 1 ALA 23 23 N . 2 . 2 GDP 1 1 O3B . . . . . . . . . . . . 52984 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52984 _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 ; MGKVLSKIFGNKEMRILMLG LDAAGKTTILYKLKLGQSVT TIPTVGFNVETVTYKNVKFN VWDVGGQDKIRPLWRHYYTG TQGLIFVVDCADRDRIDEAR QELHRIINDREMRDAIILIF ANKQDLPDAMKPHEIQEKLG LTRIRDRNWYVQPSCATSGD GLYEGLTWLTSNYKS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 175 _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 PDB 1e0s . 'small G protein Arf6-GDP' . . . . . . . . . . . . . . 52984 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Small GTPase which hydrolyzes guanosine triphosphate to guanosine diphosphate. Involved in molecular signalling.' 52984 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52984 1 2 . GLY . 52984 1 3 . LYS . 52984 1 4 . VAL . 52984 1 5 . LEU . 52984 1 6 . SER . 52984 1 7 . LYS . 52984 1 8 . ILE . 52984 1 9 . PHE . 52984 1 10 . GLY . 52984 1 11 . ASN . 52984 1 12 . LYS . 52984 1 13 . GLU . 52984 1 14 . MET . 52984 1 15 . ARG . 52984 1 16 . ILE . 52984 1 17 . LEU . 52984 1 18 . MET . 52984 1 19 . LEU . 52984 1 20 . GLY . 52984 1 21 . LEU . 52984 1 22 . ASP . 52984 1 23 . ALA . 52984 1 24 . ALA . 52984 1 25 . GLY . 52984 1 26 . LYS . 52984 1 27 . THR . 52984 1 28 . THR . 52984 1 29 . ILE . 52984 1 30 . LEU . 52984 1 31 . TYR . 52984 1 32 . LYS . 52984 1 33 . LEU . 52984 1 34 . LYS . 52984 1 35 . LEU . 52984 1 36 . GLY . 52984 1 37 . GLN . 52984 1 38 . SER . 52984 1 39 . VAL . 52984 1 40 . THR . 52984 1 41 . THR . 52984 1 42 . ILE . 52984 1 43 . PRO . 52984 1 44 . THR . 52984 1 45 . VAL . 52984 1 46 . GLY . 52984 1 47 . PHE . 52984 1 48 . ASN . 52984 1 49 . VAL . 52984 1 50 . GLU . 52984 1 51 . THR . 52984 1 52 . VAL . 52984 1 53 . THR . 52984 1 54 . TYR . 52984 1 55 . LYS . 52984 1 56 . ASN . 52984 1 57 . VAL . 52984 1 58 . LYS . 52984 1 59 . PHE . 52984 1 60 . ASN . 52984 1 61 . VAL . 52984 1 62 . TRP . 52984 1 63 . ASP . 52984 1 64 . VAL . 52984 1 65 . GLY . 52984 1 66 . GLY . 52984 1 67 . GLN . 52984 1 68 . ASP . 52984 1 69 . LYS . 52984 1 70 . ILE . 52984 1 71 . ARG . 52984 1 72 . PRO . 52984 1 73 . LEU . 52984 1 74 . TRP . 52984 1 75 . ARG . 52984 1 76 . HIS . 52984 1 77 . TYR . 52984 1 78 . TYR . 52984 1 79 . THR . 52984 1 80 . GLY . 52984 1 81 . THR . 52984 1 82 . GLN . 52984 1 83 . GLY . 52984 1 84 . LEU . 52984 1 85 . ILE . 52984 1 86 . PHE . 52984 1 87 . VAL . 52984 1 88 . VAL . 52984 1 89 . ASP . 52984 1 90 . CYS . 52984 1 91 . ALA . 52984 1 92 . ASP . 52984 1 93 . ARG . 52984 1 94 . ASP . 52984 1 95 . ARG . 52984 1 96 . ILE . 52984 1 97 . ASP . 52984 1 98 . GLU . 52984 1 99 . ALA . 52984 1 100 . ARG . 52984 1 101 . GLN . 52984 1 102 . GLU . 52984 1 103 . LEU . 52984 1 104 . HIS . 52984 1 105 . ARG . 52984 1 106 . ILE . 52984 1 107 . ILE . 52984 1 108 . ASN . 52984 1 109 . ASP . 52984 1 110 . ARG . 52984 1 111 . GLU . 52984 1 112 . MET . 52984 1 113 . ARG . 52984 1 114 . ASP . 52984 1 115 . ALA . 52984 1 116 . ILE . 52984 1 117 . ILE . 52984 1 118 . LEU . 52984 1 119 . ILE . 52984 1 120 . PHE . 52984 1 121 . ALA . 52984 1 122 . ASN . 52984 1 123 . LYS . 52984 1 124 . GLN . 52984 1 125 . ASP . 52984 1 126 . LEU . 52984 1 127 . PRO . 52984 1 128 . ASP . 52984 1 129 . ALA . 52984 1 130 . MET . 52984 1 131 . LYS . 52984 1 132 . PRO . 52984 1 133 . HIS . 52984 1 134 . GLU . 52984 1 135 . ILE . 52984 1 136 . GLN . 52984 1 137 . GLU . 52984 1 138 . LYS . 52984 1 139 . LEU . 52984 1 140 . GLY . 52984 1 141 . LEU . 52984 1 142 . THR . 52984 1 143 . ARG . 52984 1 144 . ILE . 52984 1 145 . ARG . 52984 1 146 . ASP . 52984 1 147 . ARG . 52984 1 148 . ASN . 52984 1 149 . TRP . 52984 1 150 . TYR . 52984 1 151 . VAL . 52984 1 152 . GLN . 52984 1 153 . PRO . 52984 1 154 . SER . 52984 1 155 . CYS . 52984 1 156 . ALA . 52984 1 157 . THR . 52984 1 158 . SER . 52984 1 159 . GLY . 52984 1 160 . ASP . 52984 1 161 . GLY . 52984 1 162 . LEU . 52984 1 163 . TYR . 52984 1 164 . GLU . 52984 1 165 . GLY . 52984 1 166 . LEU . 52984 1 167 . THR . 52984 1 168 . TRP . 52984 1 169 . LEU . 52984 1 170 . THR . 52984 1 171 . SER . 52984 1 172 . ASN . 52984 1 173 . TYR . 52984 1 174 . LYS . 52984 1 175 . SER . 52984 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52984 1 . GLY 2 2 52984 1 . LYS 3 3 52984 1 . VAL 4 4 52984 1 . LEU 5 5 52984 1 . SER 6 6 52984 1 . LYS 7 7 52984 1 . ILE 8 8 52984 1 . PHE 9 9 52984 1 . GLY 10 10 52984 1 . ASN 11 11 52984 1 . LYS 12 12 52984 1 . GLU 13 13 52984 1 . MET 14 14 52984 1 . ARG 15 15 52984 1 . ILE 16 16 52984 1 . LEU 17 17 52984 1 . MET 18 18 52984 1 . LEU 19 19 52984 1 . GLY 20 20 52984 1 . LEU 21 21 52984 1 . ASP 22 22 52984 1 . ALA 23 23 52984 1 . ALA 24 24 52984 1 . GLY 25 25 52984 1 . LYS 26 26 52984 1 . THR 27 27 52984 1 . THR 28 28 52984 1 . ILE 29 29 52984 1 . LEU 30 30 52984 1 . TYR 31 31 52984 1 . LYS 32 32 52984 1 . LEU 33 33 52984 1 . LYS 34 34 52984 1 . LEU 35 35 52984 1 . GLY 36 36 52984 1 . GLN 37 37 52984 1 . SER 38 38 52984 1 . VAL 39 39 52984 1 . THR 40 40 52984 1 . THR 41 41 52984 1 . ILE 42 42 52984 1 . PRO 43 43 52984 1 . THR 44 44 52984 1 . VAL 45 45 52984 1 . GLY 46 46 52984 1 . PHE 47 47 52984 1 . ASN 48 48 52984 1 . VAL 49 49 52984 1 . GLU 50 50 52984 1 . THR 51 51 52984 1 . VAL 52 52 52984 1 . THR 53 53 52984 1 . TYR 54 54 52984 1 . LYS 55 55 52984 1 . ASN 56 56 52984 1 . VAL 57 57 52984 1 . LYS 58 58 52984 1 . PHE 59 59 52984 1 . ASN 60 60 52984 1 . VAL 61 61 52984 1 . TRP 62 62 52984 1 . ASP 63 63 52984 1 . VAL 64 64 52984 1 . GLY 65 65 52984 1 . GLY 66 66 52984 1 . GLN 67 67 52984 1 . ASP 68 68 52984 1 . LYS 69 69 52984 1 . ILE 70 70 52984 1 . ARG 71 71 52984 1 . PRO 72 72 52984 1 . LEU 73 73 52984 1 . TRP 74 74 52984 1 . ARG 75 75 52984 1 . HIS 76 76 52984 1 . TYR 77 77 52984 1 . TYR 78 78 52984 1 . THR 79 79 52984 1 . GLY 80 80 52984 1 . THR 81 81 52984 1 . GLN 82 82 52984 1 . GLY 83 83 52984 1 . LEU 84 84 52984 1 . ILE 85 85 52984 1 . PHE 86 86 52984 1 . VAL 87 87 52984 1 . VAL 88 88 52984 1 . ASP 89 89 52984 1 . CYS 90 90 52984 1 . ALA 91 91 52984 1 . ASP 92 92 52984 1 . ARG 93 93 52984 1 . ASP 94 94 52984 1 . ARG 95 95 52984 1 . ILE 96 96 52984 1 . ASP 97 97 52984 1 . GLU 98 98 52984 1 . ALA 99 99 52984 1 . ARG 100 100 52984 1 . GLN 101 101 52984 1 . GLU 102 102 52984 1 . LEU 103 103 52984 1 . HIS 104 104 52984 1 . ARG 105 105 52984 1 . ILE 106 106 52984 1 . ILE 107 107 52984 1 . ASN 108 108 52984 1 . ASP 109 109 52984 1 . ARG 110 110 52984 1 . GLU 111 111 52984 1 . MET 112 112 52984 1 . ARG 113 113 52984 1 . ASP 114 114 52984 1 . ALA 115 115 52984 1 . ILE 116 116 52984 1 . ILE 117 117 52984 1 . LEU 118 118 52984 1 . ILE 119 119 52984 1 . PHE 120 120 52984 1 . ALA 121 121 52984 1 . ASN 122 122 52984 1 . LYS 123 123 52984 1 . GLN 124 124 52984 1 . ASP 125 125 52984 1 . LEU 126 126 52984 1 . PRO 127 127 52984 1 . ASP 128 128 52984 1 . ALA 129 129 52984 1 . MET 130 130 52984 1 . LYS 131 131 52984 1 . PRO 132 132 52984 1 . HIS 133 133 52984 1 . GLU 134 134 52984 1 . ILE 135 135 52984 1 . GLN 136 136 52984 1 . GLU 137 137 52984 1 . LYS 138 138 52984 1 . LEU 139 139 52984 1 . GLY 140 140 52984 1 . LEU 141 141 52984 1 . THR 142 142 52984 1 . ARG 143 143 52984 1 . ILE 144 144 52984 1 . ARG 145 145 52984 1 . ASP 146 146 52984 1 . ARG 147 147 52984 1 . ASN 148 148 52984 1 . TRP 149 149 52984 1 . TYR 150 150 52984 1 . VAL 151 151 52984 1 . GLN 152 152 52984 1 . PRO 153 153 52984 1 . SER 154 154 52984 1 . CYS 155 155 52984 1 . ALA 156 156 52984 1 . THR 157 157 52984 1 . SER 158 158 52984 1 . GLY 159 159 52984 1 . ASP 160 160 52984 1 . GLY 161 161 52984 1 . LEU 162 162 52984 1 . TYR 163 163 52984 1 . GLU 164 164 52984 1 . GLY 165 165 52984 1 . LEU 166 166 52984 1 . THR 167 167 52984 1 . TRP 168 168 52984 1 . LEU 169 169 52984 1 . THR 170 170 52984 1 . SER 171 171 52984 1 . ASN 172 172 52984 1 . TYR 173 173 52984 1 . LYS 174 174 52984 1 . SER 175 175 52984 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 52984 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _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 GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _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 GUANOSINE-5'-DIPHOSPHATE BMRB 52984 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 52984 2 GDP 'Three letter code' 52984 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 GDP $chem_comp_GDP 52984 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 52984 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 52984 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 52984 3 MG 'Three letter code' 52984 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 52984 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52984 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52984 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 52984 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . plasmid . . pET-15b . . . 52984 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 52984 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 52984 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 52984 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 52984 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 52984 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 52984 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 52984 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52984 GDP 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-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52984 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 52984 GDP 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 PB PB PB PB . P . . N 0 . . . 1 N N . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 52984 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 52984 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 52984 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 52984 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 52984 GDP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 52984 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 52984 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 52984 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 52984 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 52984 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 52984 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 52984 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 52984 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 52984 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 52984 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 52984 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 52984 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 52984 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 52984 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 52984 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 52984 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 52984 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 52984 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 52984 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 52984 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 52984 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 52984 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 52984 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 52984 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 N N . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 52984 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 52984 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 52984 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 52984 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 52984 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 52984 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 52984 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 52984 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 52984 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 52984 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 52984 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 52984 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 52984 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 52984 GDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B N N 1 . 52984 GDP 2 . SING PB O2B N N 2 . 52984 GDP 3 . SING PB O3B N N 3 . 52984 GDP 4 . SING PB O3A N N 4 . 52984 GDP 5 . SING O2B HOB2 N N 5 . 52984 GDP 6 . SING O3B HOB3 N N 6 . 52984 GDP 7 . SING O3A PA N N 7 . 52984 GDP 8 . DOUB PA O1A N N 8 . 52984 GDP 9 . SING PA O2A N N 9 . 52984 GDP 10 . SING PA O5' N N 10 . 52984 GDP 11 . SING O2A HOA2 N N 11 . 52984 GDP 12 . SING O5' C5' N N 12 . 52984 GDP 13 . SING C5' C4' N N 13 . 52984 GDP 14 . SING C5' H5' N N 14 . 52984 GDP 15 . SING C5' H5'' N N 15 . 52984 GDP 16 . SING C4' O4' N N 16 . 52984 GDP 17 . SING C4' C3' N N 17 . 52984 GDP 18 . SING C4' H4' N N 18 . 52984 GDP 19 . SING O4' C1' N N 19 . 52984 GDP 20 . SING C3' O3' N N 20 . 52984 GDP 21 . SING C3' C2' N N 21 . 52984 GDP 22 . SING C3' H3' N N 22 . 52984 GDP 23 . SING O3' HO3' N N 23 . 52984 GDP 24 . SING C2' O2' N N 24 . 52984 GDP 25 . SING C2' C1' N N 25 . 52984 GDP 26 . SING C2' H2' N N 26 . 52984 GDP 27 . SING O2' HO2' N N 27 . 52984 GDP 28 . SING C1' N9 N N 28 . 52984 GDP 29 . SING C1' H1' N N 29 . 52984 GDP 30 . SING N9 C8 Y N 30 . 52984 GDP 31 . SING N9 C4 Y N 31 . 52984 GDP 32 . DOUB C8 N7 Y N 32 . 52984 GDP 33 . SING C8 H8 N N 33 . 52984 GDP 34 . SING N7 C5 Y N 34 . 52984 GDP 35 . SING C5 C6 N N 35 . 52984 GDP 36 . DOUB C5 C4 Y N 36 . 52984 GDP 37 . DOUB C6 O6 N N 37 . 52984 GDP 38 . SING C6 N1 N N 38 . 52984 GDP 39 . SING N1 C2 N N 39 . 52984 GDP 40 . SING N1 HN1 N N 40 . 52984 GDP 41 . SING C2 N2 N N 41 . 52984 GDP 42 . DOUB C2 N3 N N 42 . 52984 GDP 43 . SING N2 HN21 N N 43 . 52984 GDP 44 . SING N2 HN22 N N 44 . 52984 GDP 45 . SING N3 C4 N N 45 . 52984 GDP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 52984 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 . _Chem_comp.Processing_site PDBJ _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/Mg/q+2 InChI InChI 1.03 52984 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 52984 MG [Mg++] SMILES CACTVS 3.341 52984 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 52984 MG [Mg+2] SMILES ACDLabs 10.04 52984 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 52984 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52984 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 52984 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52984 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52984 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52984 _Sample.ID 1 _Sample.Name Arf6-GDP _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Arf6 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 . . mM . . . . 52984 1 2 GDP 'natural abundance' . . . . . . 0.75 . . mM . . . . 52984 1 3 bis-Tris 'natural abundance' . . . . . . 50 . . mM . . . . 52984 1 4 'magnesium chloride' 'natural abundance' . . . . . . 1 . . mM . . . . 52984 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52984 1 6 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 52984 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 52984 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Atmospheric Conditions at 25C' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 52984 1 pH 6.5 . pH 52984 1 pressure 1 . atm 52984 1 temperature 298 . K 52984 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52984 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52984 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52984 _Software.ID 2 _Software.Type . _Software.Name I-PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52984 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52984 _Software.ID 3 _Software.Type . _Software.Name MONTE _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52984 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52984 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52984 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52984 _Software.ID 5 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 52984 5 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 52984 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52984 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 2 '2D 1H-15N HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 6 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 7 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 8 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 9 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 10 '3D hC(C)(CO)NH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 1 11 '3D Hc(C)(CO)NH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52984 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 52984 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Arf6 reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 2.746 external indirect 0.25144953 . . . . . 52984 1 H 1 TSP 'methyl protons' . . . . ppm -0.081 external direct 1 . . . . . 52984 1 N 15 TSP 'methyl protons' . . . . ppm 0.1013 external indirect 0.101329118 . . . . . 52984 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 52984 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Arf6 Chemical Shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 52984 1 2 '2D 1H-15N HSQC' . . . 52984 1 3 '3D HNCO' . . . 52984 1 4 '3D HNCA' . . . 52984 1 5 '3D HN(CO)CA' . . . 52984 1 6 '3D HNCACB' . . . 52984 1 7 '3D HN(CO)CACB' . . . 52984 1 8 '3D 15N-separated NOESY' . . . 52984 1 9 '3D HCCH-TOCSY' . . . 52984 1 10 '3D hC(C)(CO)NH-TOCSY' . . . 52984 1 11 '3D Hc(C)(CO)NH-TOCSY' . . . 52984 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID . 'all 1H' 1 -0.081 . 52984 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 . . 52984 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 GLY H H 1 8.442 0.01 . . . . . . . 2 GLY H . 52984 1 2 . 1 . 1 2 2 GLY HA2 H 1 3.919 0 . . . . . . . 2 GLY HA . 52984 1 3 . 1 . 1 2 2 GLY HA3 H 1 3.919 0 . . . . . . . 2 GLY HA . 52984 1 4 . 1 . 1 2 2 GLY CA C 13 46.184 0.052 . . . . . . . 2 GLY CA . 52984 1 5 . 1 . 1 2 2 GLY N N 15 109.276 0.058 . . . . . . . 2 GLY N . 52984 1 6 . 1 . 1 4 4 VAL H H 1 7.81 0.004 . . . . . . . 4 VAL H . 52984 1 7 . 1 . 1 4 4 VAL HA H 1 3.944 0 . . . . . . . 4 VAL HA . 52984 1 8 . 1 . 1 4 4 VAL CA C 13 63.847 0.018 . . . . . . . 4 VAL CA . 52984 1 9 . 1 . 1 4 4 VAL CB C 13 32.305 0 . . . . . . . 4 VAL CB . 52984 1 10 . 1 . 1 4 4 VAL N N 15 119.999 0.019 . . . . . . . 4 VAL N . 52984 1 11 . 1 . 1 5 5 LEU H H 1 8.364 0.006 . . . . . . . 5 LEU H . 52984 1 12 . 1 . 1 5 5 LEU CA C 13 57.937 0.067 . . . . . . . 5 LEU CA . 52984 1 13 . 1 . 1 5 5 LEU CB C 13 41.399 0 . . . . . . . 5 LEU CB . 52984 1 14 . 1 . 1 5 5 LEU N N 15 123.299 0.012 . . . . . . . 5 LEU N . 52984 1 15 . 1 . 1 6 6 SER H H 1 8.223 0.005 . . . . . . . 6 SER H . 52984 1 16 . 1 . 1 6 6 SER HA H 1 4.274 0 . . . . . . . 6 SER HA . 52984 1 17 . 1 . 1 6 6 SER CA C 13 61.277 0.061 . . . . . . . 6 SER CA . 52984 1 18 . 1 . 1 6 6 SER CB C 13 62.391 0 . . . . . . . 6 SER CB . 52984 1 19 . 1 . 1 6 6 SER N N 15 112.752 0.032 . . . . . . . 6 SER N . 52984 1 20 . 1 . 1 7 7 LYS H H 1 7.314 0.003 . . . . . . . 7 LYS H . 52984 1 21 . 1 . 1 7 7 LYS HA H 1 4.2 0 . . . . . . . 7 LYS HA . 52984 1 22 . 1 . 1 7 7 LYS HB2 H 1 1.931 0 . . . . . . . 7 LYS HB1 . 52984 1 23 . 1 . 1 7 7 LYS HB3 H 1 1.995 0 . . . . . . . 7 LYS HB2 . 52984 1 24 . 1 . 1 7 7 LYS CA C 13 58.037 0.007 . . . . . . . 7 LYS CA . 52984 1 25 . 1 . 1 7 7 LYS CB C 13 32.605 0 . . . . . . . 7 LYS CB . 52984 1 26 . 1 . 1 7 7 LYS N N 15 120.606 0.038 . . . . . . . 7 LYS N . 52984 1 27 . 1 . 1 8 8 ILE H H 1 7.613 0.004 . . . . . . . 8 ILE H . 52984 1 28 . 1 . 1 8 8 ILE HA H 1 3.71 0 . . . . . . . 8 ILE HA . 52984 1 29 . 1 . 1 8 8 ILE CA C 13 64.328 0.049 . . . . . . . 8 ILE CA . 52984 1 30 . 1 . 1 8 8 ILE CB C 13 38.942 0 . . . . . . . 8 ILE CB . 52984 1 31 . 1 . 1 8 8 ILE N N 15 117.947 0.034 . . . . . . . 8 ILE N . 52984 1 32 . 1 . 1 9 9 PHE H H 1 7.691 0.008 . . . . . . . 9 PHE H . 52984 1 33 . 1 . 1 9 9 PHE CA C 13 58.627 0.056 . . . . . . . 9 PHE CA . 52984 1 34 . 1 . 1 9 9 PHE CB C 13 39.953 0 . . . . . . . 9 PHE CB . 52984 1 35 . 1 . 1 9 9 PHE N N 15 114.794 0.044 . . . . . . . 9 PHE N . 52984 1 36 . 1 . 1 10 10 GLY H H 1 7.819 0.003 . . . . . . . 10 GLY H . 52984 1 37 . 1 . 1 10 10 GLY CA C 13 47.272 0.036 . . . . . . . 10 GLY CA . 52984 1 38 . 1 . 1 10 10 GLY N N 15 106.309 0.056 . . . . . . . 10 GLY N . 52984 1 39 . 1 . 1 12 12 LYS H H 1 8.124 0.004 . . . . . . . 12 LYS H . 52984 1 40 . 1 . 1 12 12 LYS HA H 1 4.051 0 . . . . . . . 12 LYS HA . 52984 1 41 . 1 . 1 12 12 LYS CA C 13 57.928 0.014 . . . . . . . 12 LYS CA . 52984 1 42 . 1 . 1 12 12 LYS CB C 13 33.58 0 . . . . . . . 12 LYS CB . 52984 1 43 . 1 . 1 12 12 LYS N N 15 122.198 0.026 . . . . . . . 12 LYS N . 52984 1 44 . 1 . 1 13 13 GLU H H 1 8.425 0.002 . . . . . . . 13 GLU H . 52984 1 45 . 1 . 1 13 13 GLU HA H 1 4.68 0 . . . . . . . 13 GLU HA . 52984 1 46 . 1 . 1 13 13 GLU CA C 13 54.941 0.015 . . . . . . . 13 GLU CA . 52984 1 47 . 1 . 1 13 13 GLU CB C 13 30.09 0 . . . . . . . 13 GLU CB . 52984 1 48 . 1 . 1 13 13 GLU N N 15 123.827 0.034 . . . . . . . 13 GLU N . 52984 1 49 . 1 . 1 14 14 MET H H 1 7.85 0.004 . . . . . . . 14 MET H . 52984 1 50 . 1 . 1 14 14 MET CA C 13 55.323 0.015 . . . . . . . 14 MET CA . 52984 1 51 . 1 . 1 14 14 MET CB C 13 38.92 0 . . . . . . . 14 MET CB . 52984 1 52 . 1 . 1 14 14 MET N N 15 122.746 0.031 . . . . . . . 14 MET N . 52984 1 53 . 1 . 1 18 18 MET H H 1 8.837 0.003 . . . . . . . 18 MET H . 52984 1 54 . 1 . 1 18 18 MET HA H 1 5.898 0 . . . . . . . 18 MET HA . 52984 1 55 . 1 . 1 18 18 MET CA C 13 54.281 0.04 . . . . . . . 18 MET CA . 52984 1 56 . 1 . 1 18 18 MET CB C 13 36.445 0 . . . . . . . 18 MET CB . 52984 1 57 . 1 . 1 18 18 MET N N 15 124.821 0.035 . . . . . . . 18 MET N . 52984 1 58 . 1 . 1 19 19 LEU H H 1 8.671 0.006 . . . . . . . 19 LEU H . 52984 1 59 . 1 . 1 19 19 LEU HA H 1 5.171 0 . . . . . . . 19 LEU HA . 52984 1 60 . 1 . 1 19 19 LEU CA C 13 52.035 0.031 . . . . . . . 19 LEU CA . 52984 1 61 . 1 . 1 19 19 LEU CB C 13 46.655 0 . . . . . . . 19 LEU CB . 52984 1 62 . 1 . 1 19 19 LEU N N 15 122.023 0.048 . . . . . . . 19 LEU N . 52984 1 63 . 1 . 1 20 20 GLY H H 1 6.332 0.004 . . . . . . . 20 GLY H . 52984 1 64 . 1 . 1 20 20 GLY CA C 13 43.818 0.053 . . . . . . . 20 GLY CA . 52984 1 65 . 1 . 1 20 20 GLY N N 15 102.394 0.039 . . . . . . . 20 GLY N . 52984 1 66 . 1 . 1 21 21 LEU H H 1 10.18 0.006 . . . . . . . 21 LEU H . 52984 1 67 . 1 . 1 21 21 LEU CA C 13 55.819 0.018 . . . . . . . 21 LEU CA . 52984 1 68 . 1 . 1 21 21 LEU CB C 13 41.396 0 . . . . . . . 21 LEU CB . 52984 1 69 . 1 . 1 21 21 LEU N N 15 125.227 0.035 . . . . . . . 21 LEU N . 52984 1 70 . 1 . 1 22 22 ASP H H 1 8.837 0.005 . . . . . . . 22 ASP H . 52984 1 71 . 1 . 1 22 22 ASP CA C 13 56.404 0 . . . . . . . 22 ASP CA . 52984 1 72 . 1 . 1 22 22 ASP CB C 13 40.41 0 . . . . . . . 22 ASP CB . 52984 1 73 . 1 . 1 22 22 ASP N N 15 119.596 0.046 . . . . . . . 22 ASP N . 52984 1 74 . 1 . 1 23 23 ALA H H 1 10.82 0.005 . . . . . . . 23 ALA H . 52984 1 75 . 1 . 1 23 23 ALA CA C 13 53.645 0.057 . . . . . . . 23 ALA CA . 52984 1 76 . 1 . 1 23 23 ALA CB C 13 16.644 0 . . . . . . . 23 ALA CB . 52984 1 77 . 1 . 1 23 23 ALA N N 15 123.061 0.05 . . . . . . . 23 ALA N . 52984 1 78 . 1 . 1 24 24 ALA H H 1 7.505 0.003 . . . . . . . 24 ALA H . 52984 1 79 . 1 . 1 24 24 ALA CA C 13 55.626 0.018 . . . . . . . 24 ALA CA . 52984 1 80 . 1 . 1 24 24 ALA CB C 13 20.231 0 . . . . . . . 24 ALA CB . 52984 1 81 . 1 . 1 24 24 ALA N N 15 123.15 0.031 . . . . . . . 24 ALA N . 52984 1 82 . 1 . 1 25 25 GLY H H 1 8.598 0.008 . . . . . . . 25 GLY H . 52984 1 83 . 1 . 1 25 25 GLY CA C 13 45.666 0.002 . . . . . . . 25 GLY CA . 52984 1 84 . 1 . 1 25 25 GLY N N 15 101.987 0.054 . . . . . . . 25 GLY N . 52984 1 85 . 1 . 1 26 26 LYS H H 1 9.762 0.006 . . . . . . . 26 LYS H . 52984 1 86 . 1 . 1 26 26 LYS CA C 13 60.138 0.051 . . . . . . . 26 LYS CA . 52984 1 87 . 1 . 1 26 26 LYS N N 15 123.218 0.049 . . . . . . . 26 LYS N . 52984 1 88 . 1 . 1 28 28 THR H H 1 8.901 0.003 . . . . . . . 28 THR H . 52984 1 89 . 1 . 1 28 28 THR CA C 13 67.876 0.067 . . . . . . . 28 THR CA . 52984 1 90 . 1 . 1 28 28 THR N N 15 120.014 0.01 . . . . . . . 28 THR N . 52984 1 91 . 1 . 1 29 29 ILE H H 1 8.059 0.006 . . . . . . . 29 ILE H . 52984 1 92 . 1 . 1 29 29 ILE CA C 13 67.016 0.051 . . . . . . . 29 ILE CA . 52984 1 93 . 1 . 1 29 29 ILE CB C 13 37.487 0 . . . . . . . 29 ILE CB . 52984 1 94 . 1 . 1 29 29 ILE N N 15 122.19 0.045 . . . . . . . 29 ILE N . 52984 1 95 . 1 . 1 30 30 LEU H H 1 8.089 0.003 . . . . . . . 30 LEU H . 52984 1 96 . 1 . 1 30 30 LEU CA C 13 58.362 0.037 . . . . . . . 30 LEU CA . 52984 1 97 . 1 . 1 30 30 LEU CB C 13 41.749 0 . . . . . . . 30 LEU CB . 52984 1 98 . 1 . 1 30 30 LEU N N 15 117.959 0.042 . . . . . . . 30 LEU N . 52984 1 99 . 1 . 1 31 31 TYR H H 1 8.399 0.006 . . . . . . . 31 TYR H . 52984 1 100 . 1 . 1 31 31 TYR HA H 1 4.236 0 . . . . . . . 31 TYR HA . 52984 1 101 . 1 . 1 31 31 TYR CA C 13 60.429 0.11 . . . . . . . 31 TYR CA . 52984 1 102 . 1 . 1 31 31 TYR N N 15 117.75 0.054 . . . . . . . 31 TYR N . 52984 1 103 . 1 . 1 32 32 LYS H H 1 8.328 0.011 . . . . . . . 32 LYS H . 52984 1 104 . 1 . 1 32 32 LYS HA H 1 4.028 0 . . . . . . . 32 LYS HA . 52984 1 105 . 1 . 1 32 32 LYS CA C 13 56.716 0.063 . . . . . . . 32 LYS CA . 52984 1 106 . 1 . 1 32 32 LYS CB C 13 31.63 0 . . . . . . . 32 LYS CB . 52984 1 107 . 1 . 1 32 32 LYS N N 15 122.387 0.061 . . . . . . . 32 LYS N . 52984 1 108 . 1 . 1 33 33 LEU H H 1 7.626 0.003 . . . . . . . 33 LEU H . 52984 1 109 . 1 . 1 33 33 LEU HA H 1 3.95 0 . . . . . . . 33 LEU HA . 52984 1 110 . 1 . 1 33 33 LEU CA C 13 56.198 0.033 . . . . . . . 33 LEU CA . 52984 1 111 . 1 . 1 33 33 LEU CB C 13 42.116 0 . . . . . . . 33 LEU CB . 52984 1 112 . 1 . 1 33 33 LEU N N 15 116.046 0.032 . . . . . . . 33 LEU N . 52984 1 113 . 1 . 1 34 34 LYS H H 1 7.406 0.006 . . . . . . . 34 LYS H . 52984 1 114 . 1 . 1 34 34 LYS HA H 1 3.917 0 . . . . . . . 34 LYS HA . 52984 1 115 . 1 . 1 34 34 LYS CA C 13 56.995 0.036 . . . . . . . 34 LYS CA . 52984 1 116 . 1 . 1 34 34 LYS CB C 13 29.576 0 . . . . . . . 34 LYS CB . 52984 1 117 . 1 . 1 34 34 LYS N N 15 111.837 0.023 . . . . . . . 34 LYS N . 52984 1 118 . 1 . 1 35 35 LEU H H 1 8.373 0.008 . . . . . . . 35 LEU H . 52984 1 119 . 1 . 1 35 35 LEU CA C 13 55.346 0.018 . . . . . . . 35 LEU CA . 52984 1 120 . 1 . 1 35 35 LEU CB C 13 42.529 0 . . . . . . . 35 LEU CB . 52984 1 121 . 1 . 1 35 35 LEU N N 15 118.111 0.045 . . . . . . . 35 LEU N . 52984 1 122 . 1 . 1 36 36 GLY H H 1 7.444 0.003 . . . . . . . 36 GLY H . 52984 1 123 . 1 . 1 36 36 GLY CA C 13 44.698 0 . . . . . . . 36 GLY CA . 52984 1 124 . 1 . 1 36 36 GLY N N 15 103.972 0.036 . . . . . . . 36 GLY N . 52984 1 125 . 1 . 1 37 37 GLN H H 1 8.434 0.008 . . . . . . . 37 GLN H . 52984 1 126 . 1 . 1 37 37 GLN CA C 13 56.013 0.026 . . . . . . . 37 GLN CA . 52984 1 127 . 1 . 1 37 37 GLN CB C 13 26.203 0 . . . . . . . 37 GLN CB . 52984 1 128 . 1 . 1 37 37 GLN N N 15 119.832 0.049 . . . . . . . 37 GLN N . 52984 1 129 . 1 . 1 41 41 THR H H 1 7.507 0.006 . . . . . . . 41 THR H . 52984 1 130 . 1 . 1 41 41 THR CA C 13 57.54 0.1 . . . . . . . 41 THR CA . 52984 1 131 . 1 . 1 41 41 THR CB C 13 72.621 0 . . . . . . . 41 THR CB . 52984 1 132 . 1 . 1 41 41 THR N N 15 118.108 0.053 . . . . . . . 41 THR N . 52984 1 133 . 1 . 1 48 48 ASN H H 1 7.466 0.003 . . . . . . . 48 ASN H . 52984 1 134 . 1 . 1 48 48 ASN HA H 1 4.52 0 . . . . . . . 48 ASN HA . 52984 1 135 . 1 . 1 48 48 ASN CA C 13 55.549 0.022 . . . . . . . 48 ASN CA . 52984 1 136 . 1 . 1 48 48 ASN CB C 13 39.12 0 . . . . . . . 48 ASN CB . 52984 1 137 . 1 . 1 48 48 ASN N N 15 123.4 0.042 . . . . . . . 48 ASN N . 52984 1 138 . 1 . 1 50 50 GLU H H 1 8.999 0.005 . . . . . . . 50 GLU H . 52984 1 139 . 1 . 1 50 50 GLU HA H 1 5.138 0 . . . . . . . 50 GLU HA . 52984 1 140 . 1 . 1 50 50 GLU CA C 13 55.108 0.002 . . . . . . . 50 GLU CA . 52984 1 141 . 1 . 1 50 50 GLU CB C 13 32.2 0 . . . . . . . 50 GLU CB . 52984 1 142 . 1 . 1 50 50 GLU N N 15 127.667 0.035 . . . . . . . 50 GLU N . 52984 1 143 . 1 . 1 51 51 THR H H 1 9.016 0.002 . . . . . . . 51 THR H . 52984 1 144 . 1 . 1 51 51 THR HA H 1 4.026 0 . . . . . . . 51 THR HA . 52984 1 145 . 1 . 1 51 51 THR CA C 13 60.554 0.01 . . . . . . . 51 THR CA . 52984 1 146 . 1 . 1 51 51 THR N N 15 119.875 0.082 . . . . . . . 51 THR N . 52984 1 147 . 1 . 1 52 52 VAL H H 1 8.648 0.006 . . . . . . . 52 VAL H . 52984 1 148 . 1 . 1 52 52 VAL HA H 1 4.636 0 . . . . . . . 52 VAL HA . 52984 1 149 . 1 . 1 52 52 VAL CA C 13 60.977 0.017 . . . . . . . 52 VAL CA . 52984 1 150 . 1 . 1 52 52 VAL CB C 13 35.537 0 . . . . . . . 52 VAL CB . 52984 1 151 . 1 . 1 52 52 VAL N N 15 124.718 0.053 . . . . . . . 52 VAL N . 52984 1 152 . 1 . 1 53 53 THR H H 1 8.315 0.005 . . . . . . . 53 THR H . 52984 1 153 . 1 . 1 53 53 THR CA C 13 60.78 0.052 . . . . . . . 53 THR CA . 52984 1 154 . 1 . 1 53 53 THR CB C 13 71.101 0 . . . . . . . 53 THR CB . 52984 1 155 . 1 . 1 53 53 THR N N 15 120.852 0.032 . . . . . . . 53 THR N . 52984 1 156 . 1 . 1 54 54 TYR H H 1 8.969 0.008 . . . . . . . 54 TYR H . 52984 1 157 . 1 . 1 54 54 TYR HA H 1 4.563 0 . . . . . . . 54 TYR HA . 52984 1 158 . 1 . 1 54 54 TYR CA C 13 57.368 0.062 . . . . . . . 54 TYR CA . 52984 1 159 . 1 . 1 54 54 TYR CB C 13 41.172 0 . . . . . . . 54 TYR CB . 52984 1 160 . 1 . 1 54 54 TYR N N 15 127.057 0.052 . . . . . . . 54 TYR N . 52984 1 161 . 1 . 1 55 55 LYS H H 1 8.798 0.003 . . . . . . . 55 LYS H . 52984 1 162 . 1 . 1 55 55 LYS HA H 1 3.413 0 . . . . . . . 55 LYS HA . 52984 1 163 . 1 . 1 55 55 LYS CA C 13 58.98 0.014 . . . . . . . 55 LYS CA . 52984 1 164 . 1 . 1 55 55 LYS CB C 13 29.408 0 . . . . . . . 55 LYS CB . 52984 1 165 . 1 . 1 55 55 LYS N N 15 124.549 0.035 . . . . . . . 55 LYS N . 52984 1 166 . 1 . 1 56 56 ASN H H 1 8.881 0.003 . . . . . . . 56 ASN H . 52984 1 167 . 1 . 1 56 56 ASN HA H 1 5.041 0 . . . . . . . 56 ASN HA . 52984 1 168 . 1 . 1 56 56 ASN CA C 13 53.049 0.045 . . . . . . . 56 ASN CA . 52984 1 169 . 1 . 1 56 56 ASN CB C 13 38.658 0 . . . . . . . 56 ASN CB . 52984 1 170 . 1 . 1 56 56 ASN N N 15 121.524 0.036 . . . . . . . 56 ASN N . 52984 1 171 . 1 . 1 57 57 VAL H H 1 9.119 0.004 . . . . . . . 57 VAL H . 52984 1 172 . 1 . 1 57 57 VAL HA H 1 4.695 0 . . . . . . . 57 VAL HA . 52984 1 173 . 1 . 1 57 57 VAL CA C 13 61.838 0.002 . . . . . . . 57 VAL CA . 52984 1 174 . 1 . 1 57 57 VAL CB C 13 32.662 0 . . . . . . . 57 VAL CB . 52984 1 175 . 1 . 1 57 57 VAL N N 15 124.077 0.06 . . . . . . . 57 VAL N . 52984 1 176 . 1 . 1 58 58 LYS H H 1 8.245 0.005 . . . . . . . 58 LYS H . 52984 1 177 . 1 . 1 58 58 LYS HA H 1 5.129 0 . . . . . . . 58 LYS HA . 52984 1 178 . 1 . 1 58 58 LYS CA C 13 55.082 0.005 . . . . . . . 58 LYS CA . 52984 1 179 . 1 . 1 58 58 LYS CB C 13 35.77 0 . . . . . . . 58 LYS CB . 52984 1 180 . 1 . 1 58 58 LYS N N 15 126.553 0.049 . . . . . . . 58 LYS N . 52984 1 181 . 1 . 1 59 59 PHE H H 1 9.13 0.004 . . . . . . . 59 PHE H . 52984 1 182 . 1 . 1 59 59 PHE HA H 1 5.503 0 . . . . . . . 59 PHE HA . 52984 1 183 . 1 . 1 59 59 PHE CA C 13 56.329 0.014 . . . . . . . 59 PHE CA . 52984 1 184 . 1 . 1 59 59 PHE CB C 13 42.564 0 . . . . . . . 59 PHE CB . 52984 1 185 . 1 . 1 59 59 PHE N N 15 122.651 0.032 . . . . . . . 59 PHE N . 52984 1 186 . 1 . 1 60 60 ASN H H 1 8.332 0.007 . . . . . . . 60 ASN H . 52984 1 187 . 1 . 1 60 60 ASN CA C 13 53.561 0.024 . . . . . . . 60 ASN CA . 52984 1 188 . 1 . 1 60 60 ASN CB C 13 43.019 0 . . . . . . . 60 ASN CB . 52984 1 189 . 1 . 1 60 60 ASN N N 15 118.392 0.048 . . . . . . . 60 ASN N . 52984 1 190 . 1 . 1 61 61 VAL H H 1 9.329 0.003 . . . . . . . 61 VAL H . 52984 1 191 . 1 . 1 61 61 VAL HA H 1 5.186 0 . . . . . . . 61 VAL HA . 52984 1 192 . 1 . 1 61 61 VAL CA C 13 60.853 0.003 . . . . . . . 61 VAL CA . 52984 1 193 . 1 . 1 61 61 VAL CB C 13 35.698 0 . . . . . . . 61 VAL CB . 52984 1 194 . 1 . 1 61 61 VAL N N 15 122.531 0.035 . . . . . . . 61 VAL N . 52984 1 195 . 1 . 1 63 63 ASP H H 1 8.645 0.004 . . . . . . . 63 ASP H . 52984 1 196 . 1 . 1 63 63 ASP HA H 1 5.137 0 . . . . . . . 63 ASP HA . 52984 1 197 . 1 . 1 63 63 ASP CA C 13 53.211 0.014 . . . . . . . 63 ASP CA . 52984 1 198 . 1 . 1 63 63 ASP CB C 13 41.409 0 . . . . . . . 63 ASP CB . 52984 1 199 . 1 . 1 63 63 ASP N N 15 116.479 0.029 . . . . . . . 63 ASP N . 52984 1 200 . 1 . 1 64 64 VAL H H 1 7.955 0.005 . . . . . . . 64 VAL H . 52984 1 201 . 1 . 1 64 64 VAL HA H 1 4.948 0 . . . . . . . 64 VAL HA . 52984 1 202 . 1 . 1 64 64 VAL CA C 13 59.653 0.02 . . . . . . . 64 VAL CA . 52984 1 203 . 1 . 1 64 64 VAL CB C 13 31.533 0 . . . . . . . 64 VAL CB . 52984 1 204 . 1 . 1 64 64 VAL N N 15 115.077 0.019 . . . . . . . 64 VAL N . 52984 1 205 . 1 . 1 65 65 GLY H H 1 8.34 0.006 . . . . . . . 65 GLY H . 52984 1 206 . 1 . 1 65 65 GLY HA2 H 1 4.451 0 . . . . . . . 65 GLY HA . 52984 1 207 . 1 . 1 65 65 GLY HA3 H 1 4.451 0 . . . . . . . 65 GLY HA . 52984 1 208 . 1 . 1 65 65 GLY CA C 13 45.04 0.025 . . . . . . . 65 GLY CA . 52984 1 209 . 1 . 1 65 65 GLY N N 15 107.517 0.053 . . . . . . . 65 GLY N . 52984 1 210 . 1 . 1 66 66 GLY H H 1 8.836 0.005 . . . . . . . 66 GLY H . 52984 1 211 . 1 . 1 66 66 GLY HA2 H 1 4.209 0 . . . . . . . 66 GLY HA2 . 52984 1 212 . 1 . 1 66 66 GLY HA3 H 1 3.984 0 . . . . . . . 66 GLY HA3 . 52984 1 213 . 1 . 1 66 66 GLY CA C 13 45.654 0.001 . . . . . . . 66 GLY CA . 52984 1 214 . 1 . 1 66 66 GLY N N 15 109.78 0.027 . . . . . . . 66 GLY N . 52984 1 215 . 1 . 1 67 67 GLN H H 1 8.616 0.002 . . . . . . . 67 GLN H . 52984 1 216 . 1 . 1 67 67 GLN HA H 1 4.3 0 . . . . . . . 67 GLN HA . 52984 1 217 . 1 . 1 67 67 GLN CA C 13 56.305 0.002 . . . . . . . 67 GLN CA . 52984 1 218 . 1 . 1 67 67 GLN CB C 13 29.293 0 . . . . . . . 67 GLN CB . 52984 1 219 . 1 . 1 67 67 GLN N N 15 118.955 0.029 . . . . . . . 67 GLN N . 52984 1 220 . 1 . 1 68 68 ASP H H 1 8.567 0.007 . . . . . . . 68 ASP H . 52984 1 221 . 1 . 1 68 68 ASP CB C 13 40.816 0 . . . . . . . 68 ASP CB . 52984 1 222 . 1 . 1 68 68 ASP N N 15 120.572 0.033 . . . . . . . 68 ASP N . 52984 1 223 . 1 . 1 79 79 THR H H 1 7.404 0.004 . . . . . . . 79 THR H . 52984 1 224 . 1 . 1 79 79 THR CA C 13 65.133 0 . . . . . . . 79 THR CA . 52984 1 225 . 1 . 1 79 79 THR CB C 13 69.283 0 . . . . . . . 79 THR CB . 52984 1 226 . 1 . 1 79 79 THR N N 15 113.991 0.012 . . . . . . . 79 THR N . 52984 1 227 . 1 . 1 80 80 GLY H H 1 8.825 0.006 . . . . . . . 80 GLY H . 52984 1 228 . 1 . 1 80 80 GLY HA2 H 1 4.313 0 . . . . . . . 80 GLY HA . 52984 1 229 . 1 . 1 80 80 GLY HA3 H 1 4.313 0 . . . . . . . 80 GLY HA . 52984 1 230 . 1 . 1 80 80 GLY CA C 13 44.942 0.038 . . . . . . . 80 GLY CA . 52984 1 231 . 1 . 1 80 80 GLY N N 15 113.895 0.048 . . . . . . . 80 GLY N . 52984 1 232 . 1 . 1 81 81 THR H H 1 8.23 0.006 . . . . . . . 81 THR H . 52984 1 233 . 1 . 1 81 81 THR CA C 13 65.659 0.088 . . . . . . . 81 THR CA . 52984 1 234 . 1 . 1 81 81 THR CB C 13 69.03 0 . . . . . . . 81 THR CB . 52984 1 235 . 1 . 1 81 81 THR N N 15 117.729 0.026 . . . . . . . 81 THR N . 52984 1 236 . 1 . 1 82 82 GLN H H 1 8.322 0.005 . . . . . . . 82 GLN H . 52984 1 237 . 1 . 1 82 82 GLN CA C 13 56.161 0 . . . . . . . 82 GLN CA . 52984 1 238 . 1 . 1 82 82 GLN N N 15 123.389 0.049 . . . . . . . 82 GLN N . 52984 1 239 . 1 . 1 83 83 GLY H H 1 7.733 0.012 . . . . . . . 83 GLY H . 52984 1 240 . 1 . 1 83 83 GLY CA C 13 45.552 0.051 . . . . . . . 83 GLY CA . 52984 1 241 . 1 . 1 83 83 GLY N N 15 106 0.08 . . . . . . . 83 GLY N . 52984 1 242 . 1 . 1 84 84 LEU H H 1 9.216 0.004 . . . . . . . 84 LEU H . 52984 1 243 . 1 . 1 84 84 LEU CA C 13 52.928 0.033 . . . . . . . 84 LEU CA . 52984 1 244 . 1 . 1 84 84 LEU CB C 13 44.659 0 . . . . . . . 84 LEU CB . 52984 1 245 . 1 . 1 84 84 LEU N N 15 126.865 0.011 . . . . . . . 84 LEU N . 52984 1 246 . 1 . 1 85 85 ILE H H 1 9.618 0.006 . . . . . . . 85 ILE H . 52984 1 247 . 1 . 1 85 85 ILE HA H 1 5.349 0 . . . . . . . 85 ILE HA . 52984 1 248 . 1 . 1 85 85 ILE CA C 13 59.538 0 . . . . . . . 85 ILE CA . 52984 1 249 . 1 . 1 85 85 ILE CB C 13 39.324 0 . . . . . . . 85 ILE CB . 52984 1 250 . 1 . 1 85 85 ILE N N 15 125.517 0.08 . . . . . . . 85 ILE N . 52984 1 251 . 1 . 1 86 86 PHE H H 1 9.71 0.005 . . . . . . . 86 PHE H . 52984 1 252 . 1 . 1 86 86 PHE HA H 1 5.438 0 . . . . . . . 86 PHE HA . 52984 1 253 . 1 . 1 86 86 PHE CA C 13 55.909 0.05 . . . . . . . 86 PHE CA . 52984 1 254 . 1 . 1 86 86 PHE CB C 13 42.557 0 . . . . . . . 86 PHE CB . 52984 1 255 . 1 . 1 86 86 PHE N N 15 130.702 0.029 . . . . . . . 86 PHE N . 52984 1 256 . 1 . 1 87 87 VAL H H 1 8.495 0.005 . . . . . . . 87 VAL H . 52984 1 257 . 1 . 1 87 87 VAL HA H 1 4.502 0 . . . . . . . 87 VAL HA . 52984 1 258 . 1 . 1 87 87 VAL CA C 13 61.808 0.002 . . . . . . . 87 VAL CA . 52984 1 259 . 1 . 1 87 87 VAL CB C 13 32.976 0 . . . . . . . 87 VAL CB . 52984 1 260 . 1 . 1 87 87 VAL N N 15 128.8 0.034 . . . . . . . 87 VAL N . 52984 1 261 . 1 . 1 88 88 VAL H H 1 8.544 0.002 . . . . . . . 88 VAL H . 52984 1 262 . 1 . 1 88 88 VAL HA H 1 4.239 0 . . . . . . . 88 VAL HA . 52984 1 263 . 1 . 1 88 88 VAL CA C 13 59.762 0.025 . . . . . . . 88 VAL CA . 52984 1 264 . 1 . 1 88 88 VAL CB C 13 35.939 0 . . . . . . . 88 VAL CB . 52984 1 265 . 1 . 1 88 88 VAL N N 15 122.328 0.043 . . . . . . . 88 VAL N . 52984 1 266 . 1 . 1 89 89 ASP H H 1 8.998 0.004 . . . . . . . 89 ASP H . 52984 1 267 . 1 . 1 89 89 ASP CA C 13 52.995 0.061 . . . . . . . 89 ASP CA . 52984 1 268 . 1 . 1 89 89 ASP CB C 13 41.125 0 . . . . . . . 89 ASP CB . 52984 1 269 . 1 . 1 89 89 ASP N N 15 123.372 0.039 . . . . . . . 89 ASP N . 52984 1 270 . 1 . 1 90 90 CYS H H 1 8.39 0.007 . . . . . . . 90 CYS H . 52984 1 271 . 1 . 1 90 90 CYS HA H 1 4.092 0 . . . . . . . 90 CYS HA . 52984 1 272 . 1 . 1 90 90 CYS CA C 13 63.07 0.024 . . . . . . . 90 CYS CA . 52984 1 273 . 1 . 1 90 90 CYS CB C 13 27.458 0 . . . . . . . 90 CYS CB . 52984 1 274 . 1 . 1 90 90 CYS N N 15 124.105 0.046 . . . . . . . 90 CYS N . 52984 1 275 . 1 . 1 91 91 ALA H H 1 9.144 0.004 . . . . . . . 91 ALA H . 52984 1 276 . 1 . 1 91 91 ALA HA H 1 4.556 0 . . . . . . . 91 ALA HA . 52984 1 277 . 1 . 1 91 91 ALA CA C 13 51.775 0.03 . . . . . . . 91 ALA CA . 52984 1 278 . 1 . 1 91 91 ALA CB C 13 20.124 0 . . . . . . . 91 ALA CB . 52984 1 279 . 1 . 1 91 91 ALA N N 15 122.08 0.028 . . . . . . . 91 ALA N . 52984 1 280 . 1 . 1 92 92 ASP H H 1 6.92 0.003 . . . . . . . 92 ASP H . 52984 1 281 . 1 . 1 92 92 ASP CA C 13 52.255 0.088 . . . . . . . 92 ASP CA . 52984 1 282 . 1 . 1 92 92 ASP CB C 13 38.971 0 . . . . . . . 92 ASP CB . 52984 1 283 . 1 . 1 92 92 ASP N N 15 120.388 0.042 . . . . . . . 92 ASP N . 52984 1 284 . 1 . 1 93 93 ARG H H 1 8.134 0.002 . . . . . . . 93 ARG H . 52984 1 285 . 1 . 1 93 93 ARG HA H 1 3.836 0 . . . . . . . 93 ARG HA . 52984 1 286 . 1 . 1 93 93 ARG CA C 13 58.996 0.008 . . . . . . . 93 ARG CA . 52984 1 287 . 1 . 1 93 93 ARG CB C 13 29.937 0 . . . . . . . 93 ARG CB . 52984 1 288 . 1 . 1 93 93 ARG N N 15 123.699 0.037 . . . . . . . 93 ARG N . 52984 1 289 . 1 . 1 94 94 ASP H H 1 8.502 0.002 . . . . . . . 94 ASP H . 52984 1 290 . 1 . 1 94 94 ASP HA H 1 4.557 0 . . . . . . . 94 ASP HA . 52984 1 291 . 1 . 1 94 94 ASP HB2 H 1 2.782 0 . . . . . . . 94 ASP HB . 52984 1 292 . 1 . 1 94 94 ASP HB3 H 1 2.782 0 . . . . . . . 94 ASP HB . 52984 1 293 . 1 . 1 94 94 ASP CA C 13 56.92 0.018 . . . . . . . 94 ASP CA . 52984 1 294 . 1 . 1 94 94 ASP CB C 13 40.753 0 . . . . . . . 94 ASP CB . 52984 1 295 . 1 . 1 94 94 ASP N N 15 118.787 0.029 . . . . . . . 94 ASP N . 52984 1 296 . 1 . 1 95 95 ARG H H 1 7.194 0.003 . . . . . . . 95 ARG H . 52984 1 297 . 1 . 1 95 95 ARG HA H 1 4.936 0 . . . . . . . 95 ARG HA . 52984 1 298 . 1 . 1 95 95 ARG CA C 13 56.409 0.01 . . . . . . . 95 ARG CA . 52984 1 299 . 1 . 1 95 95 ARG CB C 13 31.701 0 . . . . . . . 95 ARG CB . 52984 1 300 . 1 . 1 95 95 ARG N N 15 114.189 0.033 . . . . . . . 95 ARG N . 52984 1 301 . 1 . 1 96 96 ILE H H 1 7.09 0.002 . . . . . . . 96 ILE H . 52984 1 302 . 1 . 1 96 96 ILE HA H 1 4.207 0 . . . . . . . 96 ILE HA . 52984 1 303 . 1 . 1 96 96 ILE CA C 13 61.422 0.037 . . . . . . . 96 ILE CA . 52984 1 304 . 1 . 1 96 96 ILE CB C 13 37.7 0 . . . . . . . 96 ILE CB . 52984 1 305 . 1 . 1 96 96 ILE N N 15 120.967 0.027 . . . . . . . 96 ILE N . 52984 1 306 . 1 . 1 97 97 ASP H H 1 8.52 0.003 . . . . . . . 97 ASP H . 52984 1 307 . 1 . 1 97 97 ASP HA H 1 4.537 0 . . . . . . . 97 ASP HA . 52984 1 308 . 1 . 1 97 97 ASP HB2 H 1 2.611 0 . . . . . . . 97 ASP HB1 . 52984 1 309 . 1 . 1 97 97 ASP HB3 H 1 2.675 0 . . . . . . . 97 ASP HB2 . 52984 1 310 . 1 . 1 97 97 ASP CA C 13 57.826 0.001 . . . . . . . 97 ASP CA . 52984 1 311 . 1 . 1 97 97 ASP CB C 13 40.833 0 . . . . . . . 97 ASP CB . 52984 1 312 . 1 . 1 97 97 ASP N N 15 122.172 0.048 . . . . . . . 97 ASP N . 52984 1 313 . 1 . 1 98 98 GLU H H 1 7.777 0.003 . . . . . . . 98 GLU H . 52984 1 314 . 1 . 1 98 98 GLU HA H 1 4.088 0 . . . . . . . 98 GLU HA . 52984 1 315 . 1 . 1 98 98 GLU CA C 13 59.341 0.024 . . . . . . . 98 GLU CA . 52984 1 316 . 1 . 1 98 98 GLU CB C 13 29.129 0 . . . . . . . 98 GLU CB . 52984 1 317 . 1 . 1 98 98 GLU N N 15 122.663 0.033 . . . . . . . 98 GLU N . 52984 1 318 . 1 . 1 99 99 ALA H H 1 8.195 0.003 . . . . . . . 99 ALA H . 52984 1 319 . 1 . 1 99 99 ALA HA H 1 4.044 0 . . . . . . . 99 ALA HA . 52984 1 320 . 1 . 1 99 99 ALA CA C 13 56.159 0.005 . . . . . . . 99 ALA CA . 52984 1 321 . 1 . 1 99 99 ALA CB C 13 17.617 0 . . . . . . . 99 ALA CB . 52984 1 322 . 1 . 1 99 99 ALA N N 15 121.939 0.028 . . . . . . . 99 ALA N . 52984 1 323 . 1 . 1 100 100 ARG H H 1 8.327 0.003 . . . . . . . 100 ARG H . 52984 1 324 . 1 . 1 100 100 ARG CA C 13 60.594 0.006 . . . . . . . 100 ARG CA . 52984 1 325 . 1 . 1 100 100 ARG CB C 13 29.098 0 . . . . . . . 100 ARG CB . 52984 1 326 . 1 . 1 100 100 ARG N N 15 117.161 0.029 . . . . . . . 100 ARG N . 52984 1 327 . 1 . 1 101 101 GLN H H 1 8.159 0.004 . . . . . . . 101 GLN H . 52984 1 328 . 1 . 1 101 101 GLN HA H 1 3.946 0 . . . . . . . 101 GLN HA . 52984 1 329 . 1 . 1 101 101 GLN CA C 13 59.338 0.016 . . . . . . . 101 GLN CA . 52984 1 330 . 1 . 1 101 101 GLN CB C 13 28.623 0 . . . . . . . 101 GLN CB . 52984 1 331 . 1 . 1 101 101 GLN N N 15 117.487 0.033 . . . . . . . 101 GLN N . 52984 1 332 . 1 . 1 102 102 GLU H H 1 8.437 0.003 . . . . . . . 102 GLU H . 52984 1 333 . 1 . 1 102 102 GLU HA H 1 4.399 0 . . . . . . . 102 GLU HA . 52984 1 334 . 1 . 1 102 102 GLU CA C 13 58.534 0.023 . . . . . . . 102 GLU CA . 52984 1 335 . 1 . 1 102 102 GLU CB C 13 29.748 0 . . . . . . . 102 GLU CB . 52984 1 336 . 1 . 1 102 102 GLU N N 15 117.577 0.037 . . . . . . . 102 GLU N . 52984 1 337 . 1 . 1 103 103 LEU H H 1 8.449 0.003 . . . . . . . 103 LEU H . 52984 1 338 . 1 . 1 103 103 LEU CA C 13 59.232 0 . . . . . . . 103 LEU CA . 52984 1 339 . 1 . 1 103 103 LEU CB C 13 40.276 0 . . . . . . . 103 LEU CB . 52984 1 340 . 1 . 1 103 103 LEU N N 15 120.231 0.036 . . . . . . . 103 LEU N . 52984 1 341 . 1 . 1 106 106 ILE H H 1 7.692 0.004 . . . . . . . 106 ILE H . 52984 1 342 . 1 . 1 106 106 ILE CA C 13 65.221 0.012 . . . . . . . 106 ILE CA . 52984 1 343 . 1 . 1 106 106 ILE N N 15 119.336 0.083 . . . . . . . 106 ILE N . 52984 1 344 . 1 . 1 107 107 ILE H H 1 7.951 0.007 . . . . . . . 107 ILE H . 52984 1 345 . 1 . 1 107 107 ILE HA H 1 3.703 0 . . . . . . . 107 ILE HA . 52984 1 346 . 1 . 1 107 107 ILE CA C 13 64.722 0.009 . . . . . . . 107 ILE CA . 52984 1 347 . 1 . 1 107 107 ILE CB C 13 37.422 0 . . . . . . . 107 ILE CB . 52984 1 348 . 1 . 1 107 107 ILE N N 15 109.596 0.035 . . . . . . . 107 ILE N . 52984 1 349 . 1 . 1 109 109 ASP H H 1 8.066 0.005 . . . . . . . 109 ASP H . 52984 1 350 . 1 . 1 109 109 ASP HA H 1 3.815 0 . . . . . . . 109 ASP HA . 52984 1 351 . 1 . 1 109 109 ASP CA C 13 60.614 0.001 . . . . . . . 109 ASP CA . 52984 1 352 . 1 . 1 109 109 ASP N N 15 115.347 0.041 . . . . . . . 109 ASP N . 52984 1 353 . 1 . 1 110 110 ARG H H 1 7.756 0.003 . . . . . . . 110 ARG H . 52984 1 354 . 1 . 1 110 110 ARG HA H 1 4.109 0 . . . . . . . 110 ARG HA . 52984 1 355 . 1 . 1 110 110 ARG CA C 13 59.617 0.017 . . . . . . . 110 ARG CA . 52984 1 356 . 1 . 1 110 110 ARG CB C 13 30.676 0 . . . . . . . 110 ARG CB . 52984 1 357 . 1 . 1 110 110 ARG N N 15 119.062 0.008 . . . . . . . 110 ARG N . 52984 1 358 . 1 . 1 111 111 GLU H H 1 9.474 0.003 . . . . . . . 111 GLU H . 52984 1 359 . 1 . 1 111 111 GLU HA H 1 4.405 0 . . . . . . . 111 GLU HA . 52984 1 360 . 1 . 1 111 111 GLU CA C 13 57.246 0.073 . . . . . . . 111 GLU CA . 52984 1 361 . 1 . 1 111 111 GLU CB C 13 30.224 0 . . . . . . . 111 GLU CB . 52984 1 362 . 1 . 1 111 111 GLU N N 15 116.871 0.037 . . . . . . . 111 GLU N . 52984 1 363 . 1 . 1 112 112 MET H H 1 7.907 0.004 . . . . . . . 112 MET H . 52984 1 364 . 1 . 1 112 112 MET HA H 1 5.056 0 . . . . . . . 112 MET HA . 52984 1 365 . 1 . 1 112 112 MET CA C 13 53.093 0.044 . . . . . . . 112 MET CA . 52984 1 366 . 1 . 1 112 112 MET CB C 13 31.947 0 . . . . . . . 112 MET CB . 52984 1 367 . 1 . 1 112 112 MET N N 15 115.951 0.031 . . . . . . . 112 MET N . 52984 1 368 . 1 . 1 113 113 ARG H H 1 7.211 0.005 . . . . . . . 113 ARG H . 52984 1 369 . 1 . 1 113 113 ARG HA H 1 4.154 0 . . . . . . . 113 ARG HA . 52984 1 370 . 1 . 1 113 113 ARG CA C 13 58.875 0.02 . . . . . . . 113 ARG CA . 52984 1 371 . 1 . 1 113 113 ARG CB C 13 30.312 0 . . . . . . . 113 ARG CB . 52984 1 372 . 1 . 1 113 113 ARG N N 15 120.338 0.055 . . . . . . . 113 ARG N . 52984 1 373 . 1 . 1 114 114 ASP H H 1 8.305 0.003 . . . . . . . 114 ASP H . 52984 1 374 . 1 . 1 114 114 ASP HA H 1 4.924 0 . . . . . . . 114 ASP HA . 52984 1 375 . 1 . 1 114 114 ASP HB2 H 1 2.608 0 . . . . . . . 114 ASP HB1 . 52984 1 376 . 1 . 1 114 114 ASP HB3 H 1 2.927 0 . . . . . . . 114 ASP HB2 . 52984 1 377 . 1 . 1 114 114 ASP CA C 13 54.082 0.007 . . . . . . . 114 ASP CA . 52984 1 378 . 1 . 1 114 114 ASP CB C 13 41.856 0 . . . . . . . 114 ASP CB . 52984 1 379 . 1 . 1 114 114 ASP N N 15 115.217 0.03 . . . . . . . 114 ASP N . 52984 1 380 . 1 . 1 115 115 ALA H H 1 7.214 0.005 . . . . . . . 115 ALA H . 52984 1 381 . 1 . 1 115 115 ALA HA H 1 4.202 0 . . . . . . . 115 ALA HA . 52984 1 382 . 1 . 1 115 115 ALA CA C 13 52.712 0.013 . . . . . . . 115 ALA CA . 52984 1 383 . 1 . 1 115 115 ALA CB C 13 18.267 0 . . . . . . . 115 ALA CB . 52984 1 384 . 1 . 1 115 115 ALA N N 15 122.483 0.027 . . . . . . . 115 ALA N . 52984 1 385 . 1 . 1 117 117 ILE H H 1 8.402 0.007 . . . . . . . 117 ILE H . 52984 1 386 . 1 . 1 117 117 ILE HA H 1 5.067 0 . . . . . . . 117 ILE HA . 52984 1 387 . 1 . 1 117 117 ILE CA C 13 61.329 0.101 . . . . . . . 117 ILE CA . 52984 1 388 . 1 . 1 117 117 ILE CB C 13 41.388 0 . . . . . . . 117 ILE CB . 52984 1 389 . 1 . 1 117 117 ILE N N 15 121.103 0.038 . . . . . . . 117 ILE N . 52984 1 390 . 1 . 1 118 118 LEU H H 1 9.452 0.005 . . . . . . . 118 LEU H . 52984 1 391 . 1 . 1 118 118 LEU HA H 1 4.938 0 . . . . . . . 118 LEU HA . 52984 1 392 . 1 . 1 118 118 LEU CA C 13 52.612 0.017 . . . . . . . 118 LEU CA . 52984 1 393 . 1 . 1 118 118 LEU CB C 13 45.386 0 . . . . . . . 118 LEU CB . 52984 1 394 . 1 . 1 118 118 LEU N N 15 128.437 0.039 . . . . . . . 118 LEU N . 52984 1 395 . 1 . 1 119 119 ILE H H 1 9.211 0.005 . . . . . . . 119 ILE H . 52984 1 396 . 1 . 1 119 119 ILE HA H 1 5.419 0 . . . . . . . 119 ILE HA . 52984 1 397 . 1 . 1 119 119 ILE CA C 13 57.054 0.029 . . . . . . . 119 ILE CA . 52984 1 398 . 1 . 1 119 119 ILE CB C 13 37.953 0 . . . . . . . 119 ILE CB . 52984 1 399 . 1 . 1 119 119 ILE N N 15 126.117 0.036 . . . . . . . 119 ILE N . 52984 1 400 . 1 . 1 120 120 PHE H H 1 8.46 0.005 . . . . . . . 120 PHE H . 52984 1 401 . 1 . 1 120 120 PHE HA H 1 5.516 0 . . . . . . . 120 PHE HA . 52984 1 402 . 1 . 1 120 120 PHE CA C 13 57.931 0 . . . . . . . 120 PHE CA . 52984 1 403 . 1 . 1 120 120 PHE CB C 13 39.404 0 . . . . . . . 120 PHE CB . 52984 1 404 . 1 . 1 120 120 PHE N N 15 124.96 0.036 . . . . . . . 120 PHE N . 52984 1 405 . 1 . 1 121 121 ALA H H 1 8.764 0.004 . . . . . . . 121 ALA H . 52984 1 406 . 1 . 1 121 121 ALA HA H 1 4.219 0 . . . . . . . 121 ALA HA . 52984 1 407 . 1 . 1 121 121 ALA HB1 H 1 1.106 0 . . . . . . . 121 ALA HB . 52984 1 408 . 1 . 1 121 121 ALA HB2 H 1 1.106 0 . . . . . . . 121 ALA HB . 52984 1 409 . 1 . 1 121 121 ALA HB3 H 1 1.106 0 . . . . . . . 121 ALA HB . 52984 1 410 . 1 . 1 121 121 ALA CA C 13 50.361 0.016 . . . . . . . 121 ALA CA . 52984 1 411 . 1 . 1 121 121 ALA CB C 13 16.951 0 . . . . . . . 121 ALA CB . 52984 1 412 . 1 . 1 121 121 ALA N N 15 130.463 0.039 . . . . . . . 121 ALA N . 52984 1 413 . 1 . 1 122 122 ASN H H 1 8.529 0.005 . . . . . . . 122 ASN H . 52984 1 414 . 1 . 1 122 122 ASN HA H 1 5.561 0 . . . . . . . 122 ASN HA . 52984 1 415 . 1 . 1 122 122 ASN CA C 13 53.552 0.018 . . . . . . . 122 ASN CA . 52984 1 416 . 1 . 1 122 122 ASN CB C 13 41.773 0 . . . . . . . 122 ASN CB . 52984 1 417 . 1 . 1 122 122 ASN N N 15 124.551 0.03 . . . . . . . 122 ASN N . 52984 1 418 . 1 . 1 123 123 LYS H H 1 7.329 0.004 . . . . . . . 123 LYS H . 52984 1 419 . 1 . 1 123 123 LYS HA H 1 4.548 0 . . . . . . . 123 LYS HA . 52984 1 420 . 1 . 1 123 123 LYS CA C 13 56.935 0.042 . . . . . . . 123 LYS CA . 52984 1 421 . 1 . 1 123 123 LYS CB C 13 28.539 0 . . . . . . . 123 LYS CB . 52984 1 422 . 1 . 1 123 123 LYS N N 15 114.02 0.028 . . . . . . . 123 LYS N . 52984 1 423 . 1 . 1 124 124 GLN H H 1 8.099 0.003 . . . . . . . 124 GLN H . 52984 1 424 . 1 . 1 124 124 GLN CB C 13 29.06 0 . . . . . . . 124 GLN CB . 52984 1 425 . 1 . 1 124 124 GLN N N 15 112.196 0.036 . . . . . . . 124 GLN N . 52984 1 426 . 1 . 1 125 125 ASP H H 1 9.775 0.004 . . . . . . . 125 ASP H . 52984 1 427 . 1 . 1 125 125 ASP HA H 1 4.328 0 . . . . . . . 125 ASP HA . 52984 1 428 . 1 . 1 125 125 ASP CA C 13 54.528 0.029 . . . . . . . 125 ASP CA . 52984 1 429 . 1 . 1 125 125 ASP CB C 13 40.874 0 . . . . . . . 125 ASP CB . 52984 1 430 . 1 . 1 125 125 ASP N N 15 114.081 0.054 . . . . . . . 125 ASP N . 52984 1 431 . 1 . 1 126 126 LEU H H 1 7.439 0.003 . . . . . . . 126 LEU H . 52984 1 432 . 1 . 1 126 126 LEU HA H 1 4.578 0 . . . . . . . 126 LEU HA . 52984 1 433 . 1 . 1 126 126 LEU CA C 13 53.182 0.051 . . . . . . . 126 LEU CA . 52984 1 434 . 1 . 1 126 126 LEU CB C 13 40.144 0 . . . . . . . 126 LEU CB . 52984 1 435 . 1 . 1 126 126 LEU N N 15 122.384 0.037 . . . . . . . 126 LEU N . 52984 1 436 . 1 . 1 128 128 ASP H H 1 8.672 0.003 . . . . . . . 128 ASP H . 52984 1 437 . 1 . 1 128 128 ASP HA H 1 4.512 0 . . . . . . . 128 ASP HA . 52984 1 438 . 1 . 1 128 128 ASP HB2 H 1 2.863 0 . . . . . . . 128 ASP HB . 52984 1 439 . 1 . 1 128 128 ASP HB3 H 1 2.863 0 . . . . . . . 128 ASP HB . 52984 1 440 . 1 . 1 128 128 ASP CA C 13 54.099 0.024 . . . . . . . 128 ASP CA . 52984 1 441 . 1 . 1 128 128 ASP CB C 13 40.036 0 . . . . . . . 128 ASP CB . 52984 1 442 . 1 . 1 128 128 ASP N N 15 115.764 0.035 . . . . . . . 128 ASP N . 52984 1 443 . 1 . 1 129 129 ALA H H 1 7.44 0.003 . . . . . . . 129 ALA H . 52984 1 444 . 1 . 1 129 129 ALA HA H 1 3.78 0 . . . . . . . 129 ALA HA . 52984 1 445 . 1 . 1 129 129 ALA CA C 13 52.978 0.026 . . . . . . . 129 ALA CA . 52984 1 446 . 1 . 1 129 129 ALA CB C 13 18.682 0 . . . . . . . 129 ALA CB . 52984 1 447 . 1 . 1 129 129 ALA N N 15 121.36 0.034 . . . . . . . 129 ALA N . 52984 1 448 . 1 . 1 130 130 MET H H 1 8.566 0.003 . . . . . . . 130 MET H . 52984 1 449 . 1 . 1 130 130 MET CA C 13 57.126 0.036 . . . . . . . 130 MET CA . 52984 1 450 . 1 . 1 130 130 MET CB C 13 35.754 0 . . . . . . . 130 MET CB . 52984 1 451 . 1 . 1 130 130 MET N N 15 122.215 0.027 . . . . . . . 130 MET N . 52984 1 452 . 1 . 1 131 131 LYS H H 1 8.911 0.003 . . . . . . . 131 LYS H . 52984 1 453 . 1 . 1 131 131 LYS HA H 1 4.629 0 . . . . . . . 131 LYS HA . 52984 1 454 . 1 . 1 131 131 LYS CA C 13 53.983 0.007 . . . . . . . 131 LYS CA . 52984 1 455 . 1 . 1 131 131 LYS CB C 13 31.382 0 . . . . . . . 131 LYS CB . 52984 1 456 . 1 . 1 131 131 LYS N N 15 121.561 0.034 . . . . . . . 131 LYS N . 52984 1 457 . 1 . 1 133 133 HIS H H 1 8.509 0.004 . . . . . . . 133 HIS H . 52984 1 458 . 1 . 1 133 133 HIS CA C 13 59.895 0.019 . . . . . . . 133 HIS CA . 52984 1 459 . 1 . 1 133 133 HIS CB C 13 29.166 0 . . . . . . . 133 HIS CB . 52984 1 460 . 1 . 1 133 133 HIS N N 15 114.123 0.007 . . . . . . . 133 HIS N . 52984 1 461 . 1 . 1 134 134 GLU H H 1 6.887 0.002 . . . . . . . 134 GLU H . 52984 1 462 . 1 . 1 134 134 GLU HA H 1 4.181 0 . . . . . . . 134 GLU HA . 52984 1 463 . 1 . 1 134 134 GLU CA C 13 58.438 0.029 . . . . . . . 134 GLU CA . 52984 1 464 . 1 . 1 134 134 GLU CB C 13 30.121 0 . . . . . . . 134 GLU CB . 52984 1 465 . 1 . 1 134 134 GLU N N 15 121.249 0.031 . . . . . . . 134 GLU N . 52984 1 466 . 1 . 1 135 135 ILE H H 1 7.898 0.004 . . . . . . . 135 ILE H . 52984 1 467 . 1 . 1 135 135 ILE HA H 1 3.693 0 . . . . . . . 135 ILE HA . 52984 1 468 . 1 . 1 135 135 ILE CA C 13 61.67 0.022 . . . . . . . 135 ILE CA . 52984 1 469 . 1 . 1 135 135 ILE CB C 13 35.047 0 . . . . . . . 135 ILE CB . 52984 1 470 . 1 . 1 135 135 ILE N N 15 119.36 0.033 . . . . . . . 135 ILE N . 52984 1 471 . 1 . 1 136 136 GLN H H 1 8.32 0.003 . . . . . . . 136 GLN H . 52984 1 472 . 1 . 1 136 136 GLN HA H 1 3.576 0 . . . . . . . 136 GLN HA . 52984 1 473 . 1 . 1 136 136 GLN CA C 13 59.592 0.009 . . . . . . . 136 GLN CA . 52984 1 474 . 1 . 1 136 136 GLN CB C 13 28.356 0 . . . . . . . 136 GLN CB . 52984 1 475 . 1 . 1 136 136 GLN N N 15 118.089 0.03 . . . . . . . 136 GLN N . 52984 1 476 . 1 . 1 137 137 GLU H H 1 7.046 0.002 . . . . . . . 137 GLU H . 52984 1 477 . 1 . 1 137 137 GLU HA H 1 4.216 0 . . . . . . . 137 GLU HA . 52984 1 478 . 1 . 1 137 137 GLU HB2 H 1 2.191 0 . . . . . . . 137 GLU HB . 52984 1 479 . 1 . 1 137 137 GLU HB3 H 1 2.191 0 . . . . . . . 137 GLU HB . 52984 1 480 . 1 . 1 137 137 GLU CA C 13 58.739 0.026 . . . . . . . 137 GLU CA . 52984 1 481 . 1 . 1 137 137 GLU CB C 13 29.941 0 . . . . . . . 137 GLU CB . 52984 1 482 . 1 . 1 137 137 GLU N N 15 117.288 0.026 . . . . . . . 137 GLU N . 52984 1 483 . 1 . 1 138 138 LYS H H 1 8.867 0.002 . . . . . . . 138 LYS H . 52984 1 484 . 1 . 1 138 138 LYS HA H 1 4.1 0 . . . . . . . 138 LYS HA . 52984 1 485 . 1 . 1 138 138 LYS CA C 13 58.66 0.049 . . . . . . . 138 LYS CA . 52984 1 486 . 1 . 1 138 138 LYS CB C 13 32.994 0 . . . . . . . 138 LYS CB . 52984 1 487 . 1 . 1 138 138 LYS N N 15 120.004 0.028 . . . . . . . 138 LYS N . 52984 1 488 . 1 . 1 139 139 LEU H H 1 8.176 0.004 . . . . . . . 139 LEU H . 52984 1 489 . 1 . 1 139 139 LEU HA H 1 4.241 0 . . . . . . . 139 LEU HA . 52984 1 490 . 1 . 1 139 139 LEU CA C 13 54.511 0.041 . . . . . . . 139 LEU CA . 52984 1 491 . 1 . 1 139 139 LEU CB C 13 41.502 0 . . . . . . . 139 LEU CB . 52984 1 492 . 1 . 1 139 139 LEU N N 15 113.047 0.028 . . . . . . . 139 LEU N . 52984 1 493 . 1 . 1 140 140 GLY H H 1 7.797 0.004 . . . . . . . 140 GLY H . 52984 1 494 . 1 . 1 140 140 GLY CA C 13 46.709 0.001 . . . . . . . 140 GLY CA . 52984 1 495 . 1 . 1 140 140 GLY N N 15 108.023 0.038 . . . . . . . 140 GLY N . 52984 1 496 . 1 . 1 141 141 LEU H H 1 7.385 0.005 . . . . . . . 141 LEU H . 52984 1 497 . 1 . 1 141 141 LEU HA H 1 3.437 0 . . . . . . . 141 LEU HA . 52984 1 498 . 1 . 1 141 141 LEU CA C 13 56.435 0.007 . . . . . . . 141 LEU CA . 52984 1 499 . 1 . 1 141 141 LEU CB C 13 38.901 0 . . . . . . . 141 LEU CB . 52984 1 500 . 1 . 1 141 141 LEU N N 15 116.311 0.028 . . . . . . . 141 LEU N . 52984 1 501 . 1 . 1 142 142 THR H H 1 7.402 0.003 . . . . . . . 142 THR H . 52984 1 502 . 1 . 1 142 142 THR HA H 1 4.104 0 . . . . . . . 142 THR HA . 52984 1 503 . 1 . 1 142 142 THR CA C 13 64.594 0.018 . . . . . . . 142 THR CA . 52984 1 504 . 1 . 1 142 142 THR CB C 13 68.529 0 . . . . . . . 142 THR CB . 52984 1 505 . 1 . 1 142 142 THR N N 15 107.155 0.029 . . . . . . . 142 THR N . 52984 1 506 . 1 . 1 143 143 ARG H H 1 7.244 0.003 . . . . . . . 143 ARG H . 52984 1 507 . 1 . 1 143 143 ARG HA H 1 4.373 0 . . . . . . . 143 ARG HA . 52984 1 508 . 1 . 1 143 143 ARG HB2 H 1 1.772 0 . . . . . . . 143 ARG HB1 . 52984 1 509 . 1 . 1 143 143 ARG HB3 H 1 2.025 0 . . . . . . . 143 ARG HB2 . 52984 1 510 . 1 . 1 143 143 ARG CA C 13 56.201 0.013 . . . . . . . 143 ARG CA . 52984 1 511 . 1 . 1 143 143 ARG CB C 13 30.307 0 . . . . . . . 143 ARG CB . 52984 1 512 . 1 . 1 143 143 ARG N N 15 116.349 0.029 . . . . . . . 143 ARG N . 52984 1 513 . 1 . 1 144 144 ILE H H 1 7.87 0.003 . . . . . . . 144 ILE H . 52984 1 514 . 1 . 1 144 144 ILE HA H 1 4.275 0 . . . . . . . 144 ILE HA . 52984 1 515 . 1 . 1 144 144 ILE HB H 1 2.207 0 . . . . . . . 144 ILE HB . 52984 1 516 . 1 . 1 144 144 ILE HG21 H 1 0.998 0 . . . . . . . 144 ILE HG2 . 52984 1 517 . 1 . 1 144 144 ILE HG22 H 1 0.998 0 . . . . . . . 144 ILE HG2 . 52984 1 518 . 1 . 1 144 144 ILE HG23 H 1 0.998 0 . . . . . . . 144 ILE HG2 . 52984 1 519 . 1 . 1 144 144 ILE CA C 13 61.386 0.044 . . . . . . . 144 ILE CA . 52984 1 520 . 1 . 1 144 144 ILE CB C 13 36.583 0 . . . . . . . 144 ILE CB . 52984 1 521 . 1 . 1 144 144 ILE N N 15 121.411 0.035 . . . . . . . 144 ILE N . 52984 1 522 . 1 . 1 145 145 ARG H H 1 8.698 0.004 . . . . . . . 145 ARG H . 52984 1 523 . 1 . 1 145 145 ARG HA H 1 4.779 0 . . . . . . . 145 ARG HA . 52984 1 524 . 1 . 1 145 145 ARG CA C 13 55.764 0.048 . . . . . . . 145 ARG CA . 52984 1 525 . 1 . 1 145 145 ARG CB C 13 31.335 0 . . . . . . . 145 ARG CB . 52984 1 526 . 1 . 1 145 145 ARG N N 15 125.509 0.028 . . . . . . . 145 ARG N . 52984 1 527 . 1 . 1 146 146 ASP H H 1 8.722 0.004 . . . . . . . 146 ASP H . 52984 1 528 . 1 . 1 146 146 ASP HA H 1 4.643 0 . . . . . . . 146 ASP HA . 52984 1 529 . 1 . 1 146 146 ASP CA C 13 54.021 0.01 . . . . . . . 146 ASP CA . 52984 1 530 . 1 . 1 146 146 ASP CB C 13 40.204 0 . . . . . . . 146 ASP CB . 52984 1 531 . 1 . 1 146 146 ASP N N 15 117.546 0.026 . . . . . . . 146 ASP N . 52984 1 532 . 1 . 1 147 147 ARG H H 1 7.385 0.004 . . . . . . . 147 ARG H . 52984 1 533 . 1 . 1 147 147 ARG HA H 1 4.725 0 . . . . . . . 147 ARG HA . 52984 1 534 . 1 . 1 147 147 ARG CA C 13 53.133 0.04 . . . . . . . 147 ARG CA . 52984 1 535 . 1 . 1 147 147 ARG CB C 13 32.464 0 . . . . . . . 147 ARG CB . 52984 1 536 . 1 . 1 147 147 ARG N N 15 115.503 0.061 . . . . . . . 147 ARG N . 52984 1 537 . 1 . 1 148 148 ASN H H 1 8.856 0.004 . . . . . . . 148 ASN H . 52984 1 538 . 1 . 1 148 148 ASN CB C 13 38.971 0 . . . . . . . 148 ASN CB . 52984 1 539 . 1 . 1 148 148 ASN N N 15 121.003 0.034 . . . . . . . 148 ASN N . 52984 1 540 . 1 . 1 149 149 TRP H H 1 7.686 0.003 . . . . . . . 149 TRP H . 52984 1 541 . 1 . 1 149 149 TRP HA H 1 6.366 0 . . . . . . . 149 TRP HA . 52984 1 542 . 1 . 1 149 149 TRP CA C 13 53.632 0.004 . . . . . . . 149 TRP CA . 52984 1 543 . 1 . 1 149 149 TRP CB C 13 34.009 0 . . . . . . . 149 TRP CB . 52984 1 544 . 1 . 1 149 149 TRP N N 15 119.561 0.043 . . . . . . . 149 TRP N . 52984 1 545 . 1 . 1 150 150 TYR H H 1 8.03 0.003 . . . . . . . 150 TYR H . 52984 1 546 . 1 . 1 150 150 TYR HA H 1 4.055 0 . . . . . . . 150 TYR HA . 52984 1 547 . 1 . 1 150 150 TYR CA C 13 57.801 0.005 . . . . . . . 150 TYR CA . 52984 1 548 . 1 . 1 150 150 TYR CB C 13 40.068 0 . . . . . . . 150 TYR CB . 52984 1 549 . 1 . 1 150 150 TYR N N 15 120.41 0.024 . . . . . . . 150 TYR N . 52984 1 550 . 1 . 1 151 151 VAL H H 1 7.941 0.002 . . . . . . . 151 VAL H . 52984 1 551 . 1 . 1 151 151 VAL HA H 1 4.379 0 . . . . . . . 151 VAL HA . 52984 1 552 . 1 . 1 151 151 VAL HB H 1 1.977 0 . . . . . . . 151 VAL HB . 52984 1 553 . 1 . 1 151 151 VAL CA C 13 60.931 0.007 . . . . . . . 151 VAL CA . 52984 1 554 . 1 . 1 151 151 VAL CB C 13 31.682 0 . . . . . . . 151 VAL CB . 52984 1 555 . 1 . 1 151 151 VAL N N 15 126.03 0.029 . . . . . . . 151 VAL N . 52984 1 556 . 1 . 1 152 152 GLN H H 1 9.138 0.003 . . . . . . . 152 GLN H . 52984 1 557 . 1 . 1 152 152 GLN HA H 1 4.845 0 . . . . . . . 152 GLN HA . 52984 1 558 . 1 . 1 152 152 GLN CA C 13 50.168 0.026 . . . . . . . 152 GLN CA . 52984 1 559 . 1 . 1 152 152 GLN CB C 13 32.806 0 . . . . . . . 152 GLN CB . 52984 1 560 . 1 . 1 152 152 GLN N N 15 127.706 0.038 . . . . . . . 152 GLN N . 52984 1 561 . 1 . 1 154 154 SER H H 1 8.837 0.005 . . . . . . . 154 SER H . 52984 1 562 . 1 . 1 154 154 SER HA H 1 5.157 0 . . . . . . . 154 SER HA . 52984 1 563 . 1 . 1 154 154 SER CA C 13 58.531 0.046 . . . . . . . 154 SER CA . 52984 1 564 . 1 . 1 154 154 SER CB C 13 69.531 0 . . . . . . . 154 SER CB . 52984 1 565 . 1 . 1 154 154 SER N N 15 118.234 0.031 . . . . . . . 154 SER N . 52984 1 566 . 1 . 1 155 155 CYS H H 1 8.549 0.006 . . . . . . . 155 CYS H . 52984 1 567 . 1 . 1 155 155 CYS HA H 1 5.149 0 . . . . . . . 155 CYS HA . 52984 1 568 . 1 . 1 155 155 CYS CA C 13 57.575 0.006 . . . . . . . 155 CYS CA . 52984 1 569 . 1 . 1 155 155 CYS CB C 13 28.535 0 . . . . . . . 155 CYS CB . 52984 1 570 . 1 . 1 155 155 CYS N N 15 120.196 0.034 . . . . . . . 155 CYS N . 52984 1 571 . 1 . 1 156 156 ALA H H 1 9.439 0.004 . . . . . . . 156 ALA H . 52984 1 572 . 1 . 1 156 156 ALA CA C 13 55.675 0.026 . . . . . . . 156 ALA CA . 52984 1 573 . 1 . 1 156 156 ALA CB C 13 20.144 0 . . . . . . . 156 ALA CB . 52984 1 574 . 1 . 1 156 156 ALA N N 15 132.453 0.043 . . . . . . . 156 ALA N . 52984 1 575 . 1 . 1 157 157 THR H H 1 7.075 0.002 . . . . . . . 157 THR H . 52984 1 576 . 1 . 1 157 157 THR HA H 1 3.662 0 . . . . . . . 157 THR HA . 52984 1 577 . 1 . 1 157 157 THR CA C 13 63.621 0.037 . . . . . . . 157 THR CA . 52984 1 578 . 1 . 1 157 157 THR CB C 13 67.17 0 . . . . . . . 157 THR CB . 52984 1 579 . 1 . 1 157 157 THR N N 15 102.637 0.028 . . . . . . . 157 THR N . 52984 1 580 . 1 . 1 158 158 SER H H 1 7.61 0.002 . . . . . . . 158 SER H . 52984 1 581 . 1 . 1 158 158 SER HA H 1 4.613 0 . . . . . . . 158 SER HA . 52984 1 582 . 1 . 1 158 158 SER CA C 13 58.219 0.018 . . . . . . . 158 SER CA . 52984 1 583 . 1 . 1 158 158 SER CB C 13 64.765 0 . . . . . . . 158 SER CB . 52984 1 584 . 1 . 1 158 158 SER N N 15 115.348 0.028 . . . . . . . 158 SER N . 52984 1 585 . 1 . 1 159 159 GLY H H 1 8.378 0.006 . . . . . . . 159 GLY H . 52984 1 586 . 1 . 1 159 159 GLY HA2 H 1 4.456 0 . . . . . . . 159 GLY HA2 . 52984 1 587 . 1 . 1 159 159 GLY HA3 H 1 3.305 0 . . . . . . . 159 GLY HA3 . 52984 1 588 . 1 . 1 159 159 GLY CA C 13 45.075 0.024 . . . . . . . 159 GLY CA . 52984 1 589 . 1 . 1 159 159 GLY N N 15 112.342 0.035 . . . . . . . 159 GLY N . 52984 1 590 . 1 . 1 160 160 ASP H H 1 7.961 0.003 . . . . . . . 160 ASP H . 52984 1 591 . 1 . 1 160 160 ASP HA H 1 4.508 0 . . . . . . . 160 ASP HA . 52984 1 592 . 1 . 1 160 160 ASP CA C 13 56.426 0.001 . . . . . . . 160 ASP CA . 52984 1 593 . 1 . 1 160 160 ASP CB C 13 41.347 0 . . . . . . . 160 ASP CB . 52984 1 594 . 1 . 1 160 160 ASP N N 15 124.78 0.035 . . . . . . . 160 ASP N . 52984 1 595 . 1 . 1 161 161 GLY H H 1 8.812 0.007 . . . . . . . 161 GLY H . 52984 1 596 . 1 . 1 161 161 GLY CA C 13 46.603 0.03 . . . . . . . 161 GLY CA . 52984 1 597 . 1 . 1 161 161 GLY N N 15 112.921 0.032 . . . . . . . 161 GLY N . 52984 1 598 . 1 . 1 162 162 LEU H H 1 7.389 0.003 . . . . . . . 162 LEU H . 52984 1 599 . 1 . 1 162 162 LEU HA H 1 4.22 0 . . . . . . . 162 LEU HA . 52984 1 600 . 1 . 1 162 162 LEU CA C 13 57.915 0.001 . . . . . . . 162 LEU CA . 52984 1 601 . 1 . 1 162 162 LEU CB C 13 40.436 0 . . . . . . . 162 LEU CB . 52984 1 602 . 1 . 1 162 162 LEU N N 15 117.68 0.034 . . . . . . . 162 LEU N . 52984 1 603 . 1 . 1 163 163 TYR H H 1 8.87 0.003 . . . . . . . 163 TYR H . 52984 1 604 . 1 . 1 163 163 TYR HA H 1 3.987 0 . . . . . . . 163 TYR HA . 52984 1 605 . 1 . 1 163 163 TYR CA C 13 61.403 0.039 . . . . . . . 163 TYR CA . 52984 1 606 . 1 . 1 163 163 TYR CB C 13 37.365 0 . . . . . . . 163 TYR CB . 52984 1 607 . 1 . 1 163 163 TYR N N 15 119.246 0.043 . . . . . . . 163 TYR N . 52984 1 608 . 1 . 1 164 164 GLU H H 1 10.313 0.003 . . . . . . . 164 GLU H . 52984 1 609 . 1 . 1 164 164 GLU HA H 1 4.766 0 . . . . . . . 164 GLU HA . 52984 1 610 . 1 . 1 164 164 GLU CA C 13 61.816 0.217 . . . . . . . 164 GLU CA . 52984 1 611 . 1 . 1 164 164 GLU CB C 13 28.094 0 . . . . . . . 164 GLU CB . 52984 1 612 . 1 . 1 164 164 GLU N N 15 124.808 0.027 . . . . . . . 164 GLU N . 52984 1 613 . 1 . 1 165 165 GLY H H 1 8.614 0.003 . . . . . . . 165 GLY H . 52984 1 614 . 1 . 1 165 165 GLY CA C 13 48.192 0.004 . . . . . . . 165 GLY CA . 52984 1 615 . 1 . 1 165 165 GLY N N 15 107.995 0.025 . . . . . . . 165 GLY N . 52984 1 616 . 1 . 1 166 166 LEU H H 1 8.408 0.004 . . . . . . . 166 LEU H . 52984 1 617 . 1 . 1 166 166 LEU HA H 1 4.147 0 . . . . . . . 166 LEU HA . 52984 1 618 . 1 . 1 166 166 LEU CA C 13 57.792 0.005 . . . . . . . 166 LEU CA . 52984 1 619 . 1 . 1 166 166 LEU CB C 13 41.364 0 . . . . . . . 166 LEU CB . 52984 1 620 . 1 . 1 166 166 LEU N N 15 120.565 0.026 . . . . . . . 166 LEU N . 52984 1 621 . 1 . 1 167 167 THR H H 1 8.506 0.005 . . . . . . . 167 THR H . 52984 1 622 . 1 . 1 167 167 THR HA H 1 3.758 0 . . . . . . . 167 THR HA . 52984 1 623 . 1 . 1 167 167 THR CA C 13 67.487 0.006 . . . . . . . 167 THR CA . 52984 1 624 . 1 . 1 167 167 THR CB C 13 68.275 0 . . . . . . . 167 THR CB . 52984 1 625 . 1 . 1 167 167 THR N N 15 118.461 0.061 . . . . . . . 167 THR N . 52984 1 626 . 1 . 1 168 168 TRP H H 1 7.682 0.003 . . . . . . . 168 TRP H . 52984 1 627 . 1 . 1 168 168 TRP HA H 1 3.801 0 . . . . . . . 168 TRP HA . 52984 1 628 . 1 . 1 168 168 TRP CA C 13 63.309 0.011 . . . . . . . 168 TRP CA . 52984 1 629 . 1 . 1 168 168 TRP CB C 13 27.688 0 . . . . . . . 168 TRP CB . 52984 1 630 . 1 . 1 168 168 TRP N N 15 124.276 0.041 . . . . . . . 168 TRP N . 52984 1 631 . 1 . 1 169 169 LEU H H 1 8.253 0.003 . . . . . . . 169 LEU H . 52984 1 632 . 1 . 1 169 169 LEU CA C 13 58.722 0.037 . . . . . . . 169 LEU CA . 52984 1 633 . 1 . 1 169 169 LEU CB C 13 43.443 0 . . . . . . . 169 LEU CB . 52984 1 634 . 1 . 1 169 169 LEU N N 15 120.293 0.027 . . . . . . . 169 LEU N . 52984 1 635 . 1 . 1 170 170 THR H H 1 8.188 0.005 . . . . . . . 170 THR H . 52984 1 636 . 1 . 1 170 170 THR HA H 1 3.918 0 . . . . . . . 170 THR HA . 52984 1 637 . 1 . 1 170 170 THR CA C 13 65.601 0 . . . . . . . 170 THR CA . 52984 1 638 . 1 . 1 170 170 THR N N 15 108.792 0.008 . . . . . . . 170 THR N . 52984 1 639 . 1 . 1 171 171 SER H H 1 7.79 0.005 . . . . . . . 171 SER H . 52984 1 640 . 1 . 1 171 171 SER HA H 1 4.309 0 . . . . . . . 171 SER HA . 52984 1 641 . 1 . 1 171 171 SER HB2 H 1 3.744 0 . . . . . . . 171 SER HB . 52984 1 642 . 1 . 1 171 171 SER HB3 H 1 3.744 0 . . . . . . . 171 SER HB . 52984 1 643 . 1 . 1 171 171 SER CA C 13 60.621 0.006 . . . . . . . 171 SER CA . 52984 1 644 . 1 . 1 171 171 SER CB C 13 63.454 0 . . . . . . . 171 SER CB . 52984 1 645 . 1 . 1 171 171 SER N N 15 115.513 0.037 . . . . . . . 171 SER N . 52984 1 646 . 1 . 1 172 172 ASN H H 1 7.002 0.004 . . . . . . . 172 ASN H . 52984 1 647 . 1 . 1 172 172 ASN HA H 1 4.423 0 . . . . . . . 172 ASN HA . 52984 1 648 . 1 . 1 172 172 ASN CA C 13 54.389 0.036 . . . . . . . 172 ASN CA . 52984 1 649 . 1 . 1 172 172 ASN CB C 13 40.425 0 . . . . . . . 172 ASN CB . 52984 1 650 . 1 . 1 172 172 ASN N N 15 116.232 0.032 . . . . . . . 172 ASN N . 52984 1 651 . 1 . 1 173 173 TYR H H 1 7.318 0.004 . . . . . . . 173 TYR H . 52984 1 652 . 1 . 1 173 173 TYR HA H 1 4.3 0 . . . . . . . 173 TYR HA . 52984 1 653 . 1 . 1 173 173 TYR CA C 13 58.473 0.041 . . . . . . . 173 TYR CA . 52984 1 654 . 1 . 1 173 173 TYR CB C 13 38.211 0 . . . . . . . 173 TYR CB . 52984 1 655 . 1 . 1 173 173 TYR N N 15 121.539 0.033 . . . . . . . 173 TYR N . 52984 1 656 . 1 . 1 174 174 LYS H H 1 8.536 0.006 . . . . . . . 174 LYS H . 52984 1 657 . 1 . 1 174 174 LYS HA H 1 4.319 0 . . . . . . . 174 LYS HA . 52984 1 658 . 1 . 1 174 174 LYS CA C 13 56.147 0.031 . . . . . . . 174 LYS CA . 52984 1 659 . 1 . 1 174 174 LYS CB C 13 33.186 0 . . . . . . . 174 LYS CB . 52984 1 660 . 1 . 1 174 174 LYS N N 15 127.244 0.029 . . . . . . . 174 LYS N . 52984 1 661 . 1 . 1 175 175 SER H H 1 7.836 0.002 . . . . . . . 175 SER H . 52984 1 662 . 1 . 1 175 175 SER HA H 1 4.258 0 . . . . . . . 175 SER HA . 52984 1 663 . 1 . 1 175 175 SER CA C 13 60.124 0.05 . . . . . . . 175 SER CA . 52984 1 664 . 1 . 1 175 175 SER CB C 13 64.985 0 . . . . . . . 175 SER CB . 52984 1 665 . 1 . 1 175 175 SER N N 15 124.111 0.023 . . . . . . . 175 SER N . 52984 1 stop_ save_