data_50260 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50260 _Entry.Title ; 1H, 15N and 13C backbone assignments of GDP-bound Rab4a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-05 _Entry.Accession_date 2020-05-05 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Samuel Genier . . . . 50260 2 Danny Letourneau . . . . 50260 3 Jean-Luc Parent . . . . 50260 4 Pierre Lavigne . . . . 50260 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50260 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 397 50260 '15N chemical shifts' 136 50260 '1H chemical shifts' 136 50260 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-10-16 2020-05-05 update BMRB 'update entry citation' 50260 1 . . 2020-05-07 2020-05-05 original author 'original release' 50260 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50260 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32707235 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; In-depth NMR characterization of Rab4a structure, nucleotide exchange and hydrolysis kinetics reveals an atypical GTPase profile ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 212 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-8657 _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 107582 _Citation.Page_last 107582 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Samuel Genier S. . . . 50260 1 2 Danny Letourneau D. . . . 50260 1 3 Esther Gauthier E. . . . 50260 1 4 Samuel Picard S. . . . 50260 1 5 Marilou Boisvert M. . . . 50260 1 6 Jean-Luc Parent J. L. . . 50260 1 7 Pierre Lavigne P. . . . 50260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50260 _Assembly.ID 1 _Assembly.Name Rab4a _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Rab4a 1 $entity_1 . . yes native no no . . . 50260 1 2 GDP 2 $entity_GDP . . yes native no no . . . 50260 1 3 MG 3 $entity_MG . . no native no no . . . 50260 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 50260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50260 _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 ; MSETYDFLFKFLVIGNAGTG KSCLLHQFIEKKFKDDSNHT IGVEFGSKIINVGGKYVKLQ IWDTAGQERFRSVTRSYYRG AAGALLVYDITSRETYNALT NWLTDARMLASQNIVIILCG NKKDLDADREVTFLEASRFA QENELMFLETSALTGEDVEE AFVQCARKILNKHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _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_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 . 50260 1 2 . SER . 50260 1 3 . GLU . 50260 1 4 . THR . 50260 1 5 . TYR . 50260 1 6 . ASP . 50260 1 7 . PHE . 50260 1 8 . LEU . 50260 1 9 . PHE . 50260 1 10 . LYS . 50260 1 11 . PHE . 50260 1 12 . LEU . 50260 1 13 . VAL . 50260 1 14 . ILE . 50260 1 15 . GLY . 50260 1 16 . ASN . 50260 1 17 . ALA . 50260 1 18 . GLY . 50260 1 19 . THR . 50260 1 20 . GLY . 50260 1 21 . LYS . 50260 1 22 . SER . 50260 1 23 . CYS . 50260 1 24 . LEU . 50260 1 25 . LEU . 50260 1 26 . HIS . 50260 1 27 . GLN . 50260 1 28 . PHE . 50260 1 29 . ILE . 50260 1 30 . GLU . 50260 1 31 . LYS . 50260 1 32 . LYS . 50260 1 33 . PHE . 50260 1 34 . LYS . 50260 1 35 . ASP . 50260 1 36 . ASP . 50260 1 37 . SER . 50260 1 38 . ASN . 50260 1 39 . HIS . 50260 1 40 . THR . 50260 1 41 . ILE . 50260 1 42 . GLY . 50260 1 43 . VAL . 50260 1 44 . GLU . 50260 1 45 . PHE . 50260 1 46 . GLY . 50260 1 47 . SER . 50260 1 48 . LYS . 50260 1 49 . ILE . 50260 1 50 . ILE . 50260 1 51 . ASN . 50260 1 52 . VAL . 50260 1 53 . GLY . 50260 1 54 . GLY . 50260 1 55 . LYS . 50260 1 56 . TYR . 50260 1 57 . VAL . 50260 1 58 . LYS . 50260 1 59 . LEU . 50260 1 60 . GLN . 50260 1 61 . ILE . 50260 1 62 . TRP . 50260 1 63 . ASP . 50260 1 64 . THR . 50260 1 65 . ALA . 50260 1 66 . GLY . 50260 1 67 . GLN . 50260 1 68 . GLU . 50260 1 69 . ARG . 50260 1 70 . PHE . 50260 1 71 . ARG . 50260 1 72 . SER . 50260 1 73 . VAL . 50260 1 74 . THR . 50260 1 75 . ARG . 50260 1 76 . SER . 50260 1 77 . TYR . 50260 1 78 . TYR . 50260 1 79 . ARG . 50260 1 80 . GLY . 50260 1 81 . ALA . 50260 1 82 . ALA . 50260 1 83 . GLY . 50260 1 84 . ALA . 50260 1 85 . LEU . 50260 1 86 . LEU . 50260 1 87 . VAL . 50260 1 88 . TYR . 50260 1 89 . ASP . 50260 1 90 . ILE . 50260 1 91 . THR . 50260 1 92 . SER . 50260 1 93 . ARG . 50260 1 94 . GLU . 50260 1 95 . THR . 50260 1 96 . TYR . 50260 1 97 . ASN . 50260 1 98 . ALA . 50260 1 99 . LEU . 50260 1 100 . THR . 50260 1 101 . ASN . 50260 1 102 . TRP . 50260 1 103 . LEU . 50260 1 104 . THR . 50260 1 105 . ASP . 50260 1 106 . ALA . 50260 1 107 . ARG . 50260 1 108 . MET . 50260 1 109 . LEU . 50260 1 110 . ALA . 50260 1 111 . SER . 50260 1 112 . GLN . 50260 1 113 . ASN . 50260 1 114 . ILE . 50260 1 115 . VAL . 50260 1 116 . ILE . 50260 1 117 . ILE . 50260 1 118 . LEU . 50260 1 119 . CYS . 50260 1 120 . GLY . 50260 1 121 . ASN . 50260 1 122 . LYS . 50260 1 123 . LYS . 50260 1 124 . ASP . 50260 1 125 . LEU . 50260 1 126 . ASP . 50260 1 127 . ALA . 50260 1 128 . ASP . 50260 1 129 . ARG . 50260 1 130 . GLU . 50260 1 131 . VAL . 50260 1 132 . THR . 50260 1 133 . PHE . 50260 1 134 . LEU . 50260 1 135 . GLU . 50260 1 136 . ALA . 50260 1 137 . SER . 50260 1 138 . ARG . 50260 1 139 . PHE . 50260 1 140 . ALA . 50260 1 141 . GLN . 50260 1 142 . GLU . 50260 1 143 . ASN . 50260 1 144 . GLU . 50260 1 145 . LEU . 50260 1 146 . MET . 50260 1 147 . PHE . 50260 1 148 . LEU . 50260 1 149 . GLU . 50260 1 150 . THR . 50260 1 151 . SER . 50260 1 152 . ALA . 50260 1 153 . LEU . 50260 1 154 . THR . 50260 1 155 . GLY . 50260 1 156 . GLU . 50260 1 157 . ASP . 50260 1 158 . VAL . 50260 1 159 . GLU . 50260 1 160 . GLU . 50260 1 161 . ALA . 50260 1 162 . PHE . 50260 1 163 . VAL . 50260 1 164 . GLN . 50260 1 165 . CYS . 50260 1 166 . ALA . 50260 1 167 . ARG . 50260 1 168 . LYS . 50260 1 169 . ILE . 50260 1 170 . LEU . 50260 1 171 . ASN . 50260 1 172 . LYS . 50260 1 173 . HIS . 50260 1 174 . HIS . 50260 1 175 . HIS . 50260 1 176 . HIS . 50260 1 177 . HIS . 50260 1 178 . HIS . 50260 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 50260 1 . SER 2 2 50260 1 . GLU 3 3 50260 1 . THR 4 4 50260 1 . TYR 5 5 50260 1 . ASP 6 6 50260 1 . PHE 7 7 50260 1 . LEU 8 8 50260 1 . PHE 9 9 50260 1 . LYS 10 10 50260 1 . PHE 11 11 50260 1 . LEU 12 12 50260 1 . VAL 13 13 50260 1 . ILE 14 14 50260 1 . GLY 15 15 50260 1 . ASN 16 16 50260 1 . ALA 17 17 50260 1 . GLY 18 18 50260 1 . THR 19 19 50260 1 . GLY 20 20 50260 1 . LYS 21 21 50260 1 . SER 22 22 50260 1 . CYS 23 23 50260 1 . LEU 24 24 50260 1 . LEU 25 25 50260 1 . HIS 26 26 50260 1 . GLN 27 27 50260 1 . PHE 28 28 50260 1 . ILE 29 29 50260 1 . GLU 30 30 50260 1 . LYS 31 31 50260 1 . LYS 32 32 50260 1 . PHE 33 33 50260 1 . LYS 34 34 50260 1 . ASP 35 35 50260 1 . ASP 36 36 50260 1 . SER 37 37 50260 1 . ASN 38 38 50260 1 . HIS 39 39 50260 1 . THR 40 40 50260 1 . ILE 41 41 50260 1 . GLY 42 42 50260 1 . VAL 43 43 50260 1 . GLU 44 44 50260 1 . PHE 45 45 50260 1 . GLY 46 46 50260 1 . SER 47 47 50260 1 . LYS 48 48 50260 1 . ILE 49 49 50260 1 . ILE 50 50 50260 1 . ASN 51 51 50260 1 . VAL 52 52 50260 1 . GLY 53 53 50260 1 . GLY 54 54 50260 1 . LYS 55 55 50260 1 . TYR 56 56 50260 1 . VAL 57 57 50260 1 . LYS 58 58 50260 1 . LEU 59 59 50260 1 . GLN 60 60 50260 1 . ILE 61 61 50260 1 . TRP 62 62 50260 1 . ASP 63 63 50260 1 . THR 64 64 50260 1 . ALA 65 65 50260 1 . GLY 66 66 50260 1 . GLN 67 67 50260 1 . GLU 68 68 50260 1 . ARG 69 69 50260 1 . PHE 70 70 50260 1 . ARG 71 71 50260 1 . SER 72 72 50260 1 . VAL 73 73 50260 1 . THR 74 74 50260 1 . ARG 75 75 50260 1 . SER 76 76 50260 1 . TYR 77 77 50260 1 . TYR 78 78 50260 1 . ARG 79 79 50260 1 . GLY 80 80 50260 1 . ALA 81 81 50260 1 . ALA 82 82 50260 1 . GLY 83 83 50260 1 . ALA 84 84 50260 1 . LEU 85 85 50260 1 . LEU 86 86 50260 1 . VAL 87 87 50260 1 . TYR 88 88 50260 1 . ASP 89 89 50260 1 . ILE 90 90 50260 1 . THR 91 91 50260 1 . SER 92 92 50260 1 . ARG 93 93 50260 1 . GLU 94 94 50260 1 . THR 95 95 50260 1 . TYR 96 96 50260 1 . ASN 97 97 50260 1 . ALA 98 98 50260 1 . LEU 99 99 50260 1 . THR 100 100 50260 1 . ASN 101 101 50260 1 . TRP 102 102 50260 1 . LEU 103 103 50260 1 . THR 104 104 50260 1 . ASP 105 105 50260 1 . ALA 106 106 50260 1 . ARG 107 107 50260 1 . MET 108 108 50260 1 . LEU 109 109 50260 1 . ALA 110 110 50260 1 . SER 111 111 50260 1 . GLN 112 112 50260 1 . ASN 113 113 50260 1 . ILE 114 114 50260 1 . VAL 115 115 50260 1 . ILE 116 116 50260 1 . ILE 117 117 50260 1 . LEU 118 118 50260 1 . CYS 119 119 50260 1 . GLY 120 120 50260 1 . ASN 121 121 50260 1 . LYS 122 122 50260 1 . LYS 123 123 50260 1 . ASP 124 124 50260 1 . LEU 125 125 50260 1 . ASP 126 126 50260 1 . ALA 127 127 50260 1 . ASP 128 128 50260 1 . ARG 129 129 50260 1 . GLU 130 130 50260 1 . VAL 131 131 50260 1 . THR 132 132 50260 1 . PHE 133 133 50260 1 . LEU 134 134 50260 1 . GLU 135 135 50260 1 . ALA 136 136 50260 1 . SER 137 137 50260 1 . ARG 138 138 50260 1 . PHE 139 139 50260 1 . ALA 140 140 50260 1 . GLN 141 141 50260 1 . GLU 142 142 50260 1 . ASN 143 143 50260 1 . GLU 144 144 50260 1 . LEU 145 145 50260 1 . MET 146 146 50260 1 . PHE 147 147 50260 1 . LEU 148 148 50260 1 . GLU 149 149 50260 1 . THR 150 150 50260 1 . SER 151 151 50260 1 . ALA 152 152 50260 1 . LEU 153 153 50260 1 . THR 154 154 50260 1 . GLY 155 155 50260 1 . GLU 156 156 50260 1 . ASP 157 157 50260 1 . VAL 158 158 50260 1 . GLU 159 159 50260 1 . GLU 160 160 50260 1 . ALA 161 161 50260 1 . PHE 162 162 50260 1 . VAL 163 163 50260 1 . GLN 164 164 50260 1 . CYS 165 165 50260 1 . ALA 166 166 50260 1 . ARG 167 167 50260 1 . LYS 168 168 50260 1 . ILE 169 169 50260 1 . LEU 170 170 50260 1 . ASN 171 171 50260 1 . LYS 172 172 50260 1 . HIS 173 173 50260 1 . HIS 174 174 50260 1 . HIS 175 175 50260 1 . HIS 176 176 50260 1 . HIS 177 177 50260 1 . HIS 178 178 50260 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 50260 _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 no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 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 50260 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 50260 2 GDP 'Three letter code' 50260 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 50260 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50260 _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 no _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 50260 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 50260 3 MG 'Three letter code' 50260 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 50260 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 50260 _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 . . . . . . . . . . . . . 50260 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 50260 _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 C41 . . plasmid . . pet3a . . . 50260 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 50260 _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 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _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 . _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 no _Chem_comp.Aromatic yes _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 50260 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 50260 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 50260 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 50260 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 50260 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 50260 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 50260 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 50260 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 50260 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 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 50260 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 50260 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 50260 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 50260 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 50260 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 50260 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 50260 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 50260 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 50260 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 50260 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 50260 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 50260 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 50260 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 50260 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 50260 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 50260 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 50260 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 50260 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 50260 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 50260 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 50260 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 50260 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 50260 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 50260 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 50260 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 50260 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 50260 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 50260 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 50260 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 50260 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 50260 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 50260 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 50260 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 50260 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 50260 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 50260 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 50260 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 50260 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 50260 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 50260 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 50260 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 50260 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 50260 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 no N 1 . 50260 GDP 2 . SING PB O2B no N 2 . 50260 GDP 3 . SING PB O3B no N 3 . 50260 GDP 4 . SING PB O3A no N 4 . 50260 GDP 5 . SING O2B HOB2 no N 5 . 50260 GDP 6 . SING O3B HOB3 no N 6 . 50260 GDP 7 . SING O3A PA no N 7 . 50260 GDP 8 . DOUB PA O1A no N 8 . 50260 GDP 9 . SING PA O2A no N 9 . 50260 GDP 10 . SING PA O5' no N 10 . 50260 GDP 11 . SING O2A HOA2 no N 11 . 50260 GDP 12 . SING O5' C5' no N 12 . 50260 GDP 13 . SING C5' C4' no N 13 . 50260 GDP 14 . SING C5' H5' no N 14 . 50260 GDP 15 . SING C5' H5'' no N 15 . 50260 GDP 16 . SING C4' O4' no N 16 . 50260 GDP 17 . SING C4' C3' no N 17 . 50260 GDP 18 . SING C4' H4' no N 18 . 50260 GDP 19 . SING O4' C1' no N 19 . 50260 GDP 20 . SING C3' O3' no N 20 . 50260 GDP 21 . SING C3' C2' no N 21 . 50260 GDP 22 . SING C3' H3' no N 22 . 50260 GDP 23 . SING O3' HO3' no N 23 . 50260 GDP 24 . SING C2' O2' no N 24 . 50260 GDP 25 . SING C2' C1' no N 25 . 50260 GDP 26 . SING C2' H2' no N 26 . 50260 GDP 27 . SING O2' HO2' no N 27 . 50260 GDP 28 . SING C1' N9 no N 28 . 50260 GDP 29 . SING C1' H1' no N 29 . 50260 GDP 30 . SING N9 C8 yes N 30 . 50260 GDP 31 . SING N9 C4 yes N 31 . 50260 GDP 32 . DOUB C8 N7 yes N 32 . 50260 GDP 33 . SING C8 H8 no N 33 . 50260 GDP 34 . SING N7 C5 yes N 34 . 50260 GDP 35 . SING C5 C6 no N 35 . 50260 GDP 36 . DOUB C5 C4 yes N 36 . 50260 GDP 37 . DOUB C6 O6 no N 37 . 50260 GDP 38 . SING C6 N1 no N 38 . 50260 GDP 39 . SING N1 C2 no N 39 . 50260 GDP 40 . SING N1 HN1 no N 40 . 50260 GDP 41 . SING C2 N2 no N 41 . 50260 GDP 42 . DOUB C2 N3 no N 42 . 50260 GDP 43 . SING N2 HN21 no N 43 . 50260 GDP 44 . SING N2 HN22 no N 44 . 50260 GDP 45 . SING N3 C4 no N 45 . 50260 GDP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50260 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 . _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 no _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 50260 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50260 MG [Mg++] SMILES CACTVS 3.341 50260 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50260 MG [Mg+2] SMILES ACDLabs 10.04 50260 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50260 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50260 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 50260 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50260 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50260 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50260 _Sample.ID 1 _Sample.Name Rab4_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 GUANOSINE-5'-DIPHOSPHATE '[U-99% 15N]' . . . . . . 1 . . mM . . . . 50260 1 2 Rab4a '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50260 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 50260 _Sample_condition_list.ID 1 _Sample_condition_list.Name condset1 _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' 100 . mM 50260 1 pH 7.4 . pH 50260 1 pressure 1 . atm 50260 1 temperature 298 . K 50260 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50260 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50260 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50260 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50260 2 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 50260 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD NMR 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50260 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50260 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50260 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50260 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50260 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 50260 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'water proton' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external direct 0.251 . . . . . 50260 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50260 1 N 15 DSS 'methyl protons' . . . . na 0.00 na indirect 0.101329 . . . . . 50260 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 50260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shiftlist1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50260 1 2 '3D CBCA(CO)NH' . . . 50260 1 3 '3D HNCACB' . . . 50260 1 4 '3D C(CO)NH' . . . 50260 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 . . 50260 1 2 $software_2 . . 50260 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 3 3 GLU CA C 13 56.175 0.072 . 1 . . 594 . . 3 GLU CA . 50260 1 2 . 1 . 1 3 3 GLU CB C 13 30.958 0.002 . 1 . . 595 . . 3 GLU CB . 50260 1 3 . 1 . 1 4 4 THR H H 1 8.023 0.004 . 1 . . 559 . . 4 THR H . 50260 1 4 . 1 . 1 4 4 THR CA C 13 61.290 0.004 . 1 . . 555 . . 4 THR CA . 50260 1 5 . 1 . 1 4 4 THR CB C 13 70.057 0.015 . 1 . . 556 . . 4 THR CB . 50260 1 6 . 1 . 1 4 4 THR CG2 C 13 21.283 . . 1 . . 557 . . 4 THR CG2 . 50260 1 7 . 1 . 1 4 4 THR N N 15 116.106 0.041 . 1 . . 558 . . 4 THR N . 50260 1 8 . 1 . 1 5 5 TYR H H 1 7.276 0.002 . 1 . . 124 . . 5 TYR H . 50260 1 9 . 1 . 1 5 5 TYR CA C 13 55.981 0.017 . 1 . . 528 . . 5 TYR CA . 50260 1 10 . 1 . 1 5 5 TYR CB C 13 38.779 0.009 . 1 . . 529 . . 5 TYR CB . 50260 1 11 . 1 . 1 5 5 TYR N N 15 116.328 0.018 . 1 . . 244 . . 5 TYR N . 50260 1 12 . 1 . 1 6 6 ASP H H 1 9.361 0.001 . 1 . . 8 . . 6 ASP H . 50260 1 13 . 1 . 1 6 6 ASP CA C 13 56.307 0.018 . 1 . . 526 . . 6 ASP CA . 50260 1 14 . 1 . 1 6 6 ASP CB C 13 44.416 0.004 . 1 . . 527 . . 6 ASP CB . 50260 1 15 . 1 . 1 6 6 ASP N N 15 119.540 0.001 . 1 . . 209 . . 6 ASP N . 50260 1 16 . 1 . 1 7 7 PHE H H 1 7.634 0.001 . 1 . . 52 . . 7 PHE H . 50260 1 17 . 1 . 1 7 7 PHE CA C 13 56.569 0.034 . 1 . . 530 . . 7 PHE CA . 50260 1 18 . 1 . 1 7 7 PHE CB C 13 45.315 0.007 . 1 . . 531 . . 7 PHE CB . 50260 1 19 . 1 . 1 7 7 PHE N N 15 114.633 0.01 . 1 . . 196 . . 7 PHE N . 50260 1 20 . 1 . 1 8 8 LEU H H 1 8.482 0.001 . 1 . . 32 . . 8 LEU H . 50260 1 21 . 1 . 1 8 8 LEU CA C 13 53.837 0.03 . 1 . . 532 . . 8 LEU CA . 50260 1 22 . 1 . 1 8 8 LEU CB C 13 45.041 0.004 . 1 . . 533 . . 8 LEU CB . 50260 1 23 . 1 . 1 8 8 LEU CG C 13 24.932 . . 1 . . 128 . . 8 LEU CG . 50260 1 24 . 1 . 1 8 8 LEU CD1 C 13 24.716 . . 1 . . 127 . . 8 LEU CD1 . 50260 1 25 . 1 . 1 8 8 LEU CD2 C 13 24.716 . . 1 . . 126 . . 8 LEU CD2 . 50260 1 26 . 1 . 1 8 8 LEU N N 15 125.421 0.008 . 1 . . 184 . . 8 LEU N . 50260 1 27 . 1 . 1 9 9 PHE H H 1 8.735 0.0 . 1 . . 125 . . 9 PHE H . 50260 1 28 . 1 . 1 9 9 PHE CA C 13 53.514 0.011 . 1 . . 534 . . 9 PHE CA . 50260 1 29 . 1 . 1 9 9 PHE CB C 13 42.760 0.008 . 1 . . 535 . . 9 PHE CB . 50260 1 30 . 1 . 1 9 9 PHE N N 15 123.139 0.009 . 1 . . 159 . . 9 PHE N . 50260 1 31 . 1 . 1 10 10 LYS H H 1 9.152 0.002 . 1 . . 129 . . 10 LYS H . 50260 1 32 . 1 . 1 10 10 LYS CA C 13 56.195 . . 1 . . 674 . . 10 LYS CA . 50260 1 33 . 1 . 1 10 10 LYS CB C 13 35.287 . . 1 . . 675 . . 10 LYS CB . 50260 1 34 . 1 . 1 10 10 LYS N N 15 124.436 0.07 . 1 . . 224 . . 10 LYS N . 50260 1 35 . 1 . 1 13 13 VAL CA C 13 62.684 0.041 . 1 . . 538 . . 13 VAL CA . 50260 1 36 . 1 . 1 13 13 VAL CB C 13 32.197 0.015 . 1 . . 539 . . 13 VAL CB . 50260 1 37 . 1 . 1 13 13 VAL CG1 C 13 22.485 . . 1 . . 103 . . 13 VAL CG1 . 50260 1 38 . 1 . 1 13 13 VAL CG2 C 13 22.485 . . 1 . . 540 . . 13 VAL CG2 . 50260 1 39 . 1 . 1 14 14 ILE H H 1 8.077 0.003 . 1 . . 15 . . 14 ILE H . 50260 1 40 . 1 . 1 14 14 ILE CA C 13 59.378 0.032 . 1 . . 536 . . 14 ILE CA . 50260 1 41 . 1 . 1 14 14 ILE CB C 13 40.034 0.209 . 1 . . 537 . . 14 ILE CB . 50260 1 42 . 1 . 1 14 14 ILE CG1 C 13 26.358 . . 1 . . 131 . . 14 ILE CG1 . 50260 1 43 . 1 . 1 14 14 ILE CD1 C 13 14.374 . . 1 . . 130 . . 14 ILE CD1 . 50260 1 44 . 1 . 1 14 14 ILE N N 15 126.342 0.003 . 1 . . 154 . . 14 ILE N . 50260 1 45 . 1 . 1 15 15 GLY H H 1 8.020 0.004 . 1 . . 35 . . 15 GLY H . 50260 1 46 . 1 . 1 15 15 GLY CA C 13 45.414 0.084 . 1 . . 543 . . 15 GLY CA . 50260 1 47 . 1 . 1 15 15 GLY N N 15 113.903 0.006 . 1 . . 201 . . 15 GLY N . 50260 1 48 . 1 . 1 16 16 ASN H H 1 8.529 0.007 . 1 . . 37 . . 16 ASN H . 50260 1 49 . 1 . 1 16 16 ASN CA C 13 51.888 0.024 . 1 . . 541 . . 16 ASN CA . 50260 1 50 . 1 . 1 16 16 ASN CB C 13 41.249 0.02 . 1 . . 542 . . 16 ASN CB . 50260 1 51 . 1 . 1 16 16 ASN N N 15 123.445 0.007 . 1 . . 245 . . 16 ASN N . 50260 1 52 . 1 . 1 17 17 ALA H H 1 7.100 0.002 . 1 . . 56 . . 17 ALA H . 50260 1 53 . 1 . 1 17 17 ALA CA C 13 53.471 0.107 . 1 . . 544 . . 17 ALA CA . 50260 1 54 . 1 . 1 17 17 ALA CB C 13 18.785 0.089 . 1 . . 545 . . 17 ALA CB . 50260 1 55 . 1 . 1 17 17 ALA N N 15 110.435 0.005 . 1 . . 216 . . 17 ALA N . 50260 1 56 . 1 . 1 18 18 GLY H H 1 10.902 0.002 . 1 . . 547 . . 18 GLY H . 50260 1 57 . 1 . 1 18 18 GLY CA C 13 45.940 0.064 . 1 . . 548 . . 18 GLY CA . 50260 1 58 . 1 . 1 18 18 GLY N N 15 112.034 0.112 . 1 . . 546 . . 18 GLY N . 50260 1 59 . 1 . 1 19 19 THR H H 1 8.016 0.007 . 1 . . 64 . . 19 THR H . 50260 1 60 . 1 . 1 19 19 THR CA C 13 62.894 0.015 . 1 . . 552 . . 19 THR CA . 50260 1 61 . 1 . 1 19 19 THR CB C 13 69.061 0.051 . 1 . . 553 . . 19 THR CB . 50260 1 62 . 1 . 1 19 19 THR CG2 C 13 23.103 . . 1 . . 554 . . 19 THR CG2 . 50260 1 63 . 1 . 1 19 19 THR N N 15 111.736 0.002 . 1 . . 232 . . 19 THR N . 50260 1 64 . 1 . 1 20 20 GLY H H 1 8.265 0.002 . 1 . . 550 . . 20 GLY H . 50260 1 65 . 1 . 1 20 20 GLY CA C 13 45.739 0.271 . 1 . . 551 . . 20 GLY CA . 50260 1 66 . 1 . 1 20 20 GLY N N 15 109.099 0.004 . 1 . . 549 . . 20 GLY N . 50260 1 67 . 1 . 1 21 21 LYS H H 1 7.747 0.002 . 1 . . 624 . . 21 LYS H . 50260 1 68 . 1 . 1 21 21 LYS CA C 13 56.309 . . 1 . . 625 . . 21 LYS CA . 50260 1 69 . 1 . 1 21 21 LYS CB C 13 33.773 . . 1 . . 626 . . 21 LYS CB . 50260 1 70 . 1 . 1 21 21 LYS N N 15 125.752 0.005 . 1 . . 623 . . 21 LYS N . 50260 1 71 . 1 . 1 25 25 LEU CA C 13 59.025 . . 1 . . 704 . . 25 LEU CA . 50260 1 72 . 1 . 1 25 25 LEU CB C 13 42.072 . . 1 . . 705 . . 25 LEU CB . 50260 1 73 . 1 . 1 26 26 HIS H H 1 8.121 0.002 . 1 . . 701 . . 26 HIS H . 50260 1 74 . 1 . 1 26 26 HIS CA C 13 60.443 0.015 . 1 . . 702 . . 26 HIS CA . 50260 1 75 . 1 . 1 26 26 HIS CB C 13 30.036 0.014 . 1 . . 703 . . 26 HIS CB . 50260 1 76 . 1 . 1 26 26 HIS N N 15 117.278 . . 1 . . 700 . . 26 HIS N . 50260 1 77 . 1 . 1 27 27 GLN H H 1 8.448 0.001 . 1 . . 706 . . 27 GLN H . 50260 1 78 . 1 . 1 27 27 GLN CA C 13 58.501 0.017 . 1 . . 708 . . 27 GLN CA . 50260 1 79 . 1 . 1 27 27 GLN CB C 13 29.976 0.025 . 1 . . 709 . . 27 GLN CB . 50260 1 80 . 1 . 1 27 27 GLN CG C 13 35.654 . . 1 . . 691 . . 27 GLN CG . 50260 1 81 . 1 . 1 27 27 GLN N N 15 118.657 0.061 . 1 . . 707 . . 27 GLN N . 50260 1 82 . 1 . 1 28 28 PHE H H 1 8.146 0.001 . 1 . . 710 . . 28 PHE H . 50260 1 83 . 1 . 1 28 28 PHE CA C 13 59.407 . . 1 . . 712 . . 28 PHE CA . 50260 1 84 . 1 . 1 28 28 PHE CB C 13 39.936 . . 1 . . 713 . . 28 PHE CB . 50260 1 85 . 1 . 1 28 28 PHE N N 15 118.820 0.001 . 1 . . 711 . . 28 PHE N . 50260 1 86 . 1 . 1 29 29 ILE CA C 13 63.176 . . 1 . . 698 . . 29 ILE CA . 50260 1 87 . 1 . 1 29 29 ILE CB C 13 37.499 . . 1 . . 699 . . 29 ILE CB . 50260 1 88 . 1 . 1 29 29 ILE CG1 C 13 27.384 . . 1 . . 692 . . 29 ILE CG1 . 50260 1 89 . 1 . 1 29 29 ILE CG2 C 13 17.538 . . 1 . . 693 . . 29 ILE CG2 . 50260 1 90 . 1 . 1 30 30 GLU H H 1 8.378 0.002 . 1 . . 694 . . 30 GLU H . 50260 1 91 . 1 . 1 30 30 GLU CA C 13 56.010 . . 1 . . 696 . . 30 GLU CA . 50260 1 92 . 1 . 1 30 30 GLU CB C 13 30.724 . . 1 . . 697 . . 30 GLU CB . 50260 1 93 . 1 . 1 30 30 GLU N N 15 116.432 0.003 . 1 . . 695 . . 30 GLU N . 50260 1 94 . 1 . 1 35 35 ASP CA C 13 53.654 0.047 . 1 . . 576 . . 35 ASP CA . 50260 1 95 . 1 . 1 35 35 ASP CB C 13 41.074 . . 1 . . 577 . . 35 ASP CB . 50260 1 96 . 1 . 1 36 36 ASP H H 1 7.873 0.004 . 1 . . 155 . . 36 ASP H . 50260 1 97 . 1 . 1 36 36 ASP CA C 13 54.405 0.04 . 1 . . 580 . . 36 ASP CA . 50260 1 98 . 1 . 1 36 36 ASP CB C 13 41.118 0.028 . 1 . . 581 . . 36 ASP CB . 50260 1 99 . 1 . 1 36 36 ASP N N 15 119.954 0.028 . 1 . . 156 . . 36 ASP N . 50260 1 100 . 1 . 1 37 37 SER H H 1 8.153 0.005 . 1 . . 583 . . 37 SER H . 50260 1 101 . 1 . 1 37 37 SER CA C 13 59.051 0.009 . 1 . . 584 . . 37 SER CA . 50260 1 102 . 1 . 1 37 37 SER CB C 13 63.632 . . 1 . . 585 . . 37 SER CB . 50260 1 103 . 1 . 1 37 37 SER N N 15 115.398 0.021 . 1 . . 582 . . 37 SER N . 50260 1 104 . 1 . 1 38 38 ASN H H 1 8.077 0.006 . 1 . . 30 . . 38 ASN H . 50260 1 105 . 1 . 1 38 38 ASN CA C 13 56.136 0.11 . 1 . . 586 . . 38 ASN CA . 50260 1 106 . 1 . 1 38 38 ASN CB C 13 37.429 0.001 . 1 . . 587 . . 38 ASN CB . 50260 1 107 . 1 . 1 38 38 ASN N N 15 122.220 0.072 . 1 . . 217 . . 38 ASN N . 50260 1 108 . 1 . 1 39 39 HIS H H 1 7.182 0.087 . 1 . . 106 . . 39 HIS H . 50260 1 109 . 1 . 1 39 39 HIS CA C 13 52.897 . . 1 . . 107 . . 39 HIS CA . 50260 1 110 . 1 . 1 39 39 HIS CB C 13 33.416 . . 1 . . 108 . . 39 HIS CB . 50260 1 111 . 1 . 1 39 39 HIS N N 15 118.783 0.023 . 1 . . 105 . . 39 HIS N . 50260 1 112 . 1 . 1 40 40 THR CA C 13 61.746 0.047 . 1 . . 485 . . 40 THR CA . 50260 1 113 . 1 . 1 40 40 THR CB C 13 69.717 0.023 . 1 . . 486 . . 40 THR CB . 50260 1 114 . 1 . 1 40 40 THR CG2 C 13 21.534 . . 1 . . 487 . . 40 THR CG2 . 50260 1 115 . 1 . 1 41 41 ILE H H 1 8.126 0.002 . 1 . . 484 . . 41 ILE H . 50260 1 116 . 1 . 1 41 41 ILE CA C 13 61.318 0.019 . 1 . . 478 . . 41 ILE CA . 50260 1 117 . 1 . 1 41 41 ILE CB C 13 38.667 0.058 . 1 . . 479 . . 41 ILE CB . 50260 1 118 . 1 . 1 41 41 ILE CG1 C 13 27.226 . . 1 . . 480 . . 41 ILE CG1 . 50260 1 119 . 1 . 1 41 41 ILE CG2 C 13 17.491 . . 1 . . 481 . . 41 ILE CG2 . 50260 1 120 . 1 . 1 41 41 ILE CD1 C 13 12.797 . . 1 . . 482 . . 41 ILE CD1 . 50260 1 121 . 1 . 1 41 41 ILE N N 15 123.412 0.008 . 1 . . 483 . . 41 ILE N . 50260 1 122 . 1 . 1 42 42 GLY H H 1 8.379 0.009 . 1 . . 476 . . 42 GLY H . 50260 1 123 . 1 . 1 42 42 GLY CA C 13 45.135 0.057 . 1 . . 477 . . 42 GLY CA . 50260 1 124 . 1 . 1 42 42 GLY N N 15 113.016 0.004 . 1 . . 475 . . 42 GLY N . 50260 1 125 . 1 . 1 43 43 VAL H H 1 7.887 0.001 . 1 . . 17 . . 43 VAL H . 50260 1 126 . 1 . 1 43 43 VAL CA C 13 62.125 0.14 . 1 . . 508 . . 43 VAL CA . 50260 1 127 . 1 . 1 43 43 VAL CB C 13 32.911 0.212 . 1 . . 509 . . 43 VAL CB . 50260 1 128 . 1 . 1 43 43 VAL CG1 C 13 21.195 . . 1 . . 510 . . 43 VAL CG1 . 50260 1 129 . 1 . 1 43 43 VAL CG2 C 13 21.195 . . 1 . . 132 . . 43 VAL CG2 . 50260 1 130 . 1 . 1 43 43 VAL N N 15 118.499 0.007 . 1 . . 222 . . 43 VAL N . 50260 1 131 . 1 . 1 44 44 GLU H H 1 8.481 0.004 . 1 . . 507 . . 44 GLU H . 50260 1 132 . 1 . 1 44 44 GLU CA C 13 56.563 . . 1 . . 503 . . 44 GLU CA . 50260 1 133 . 1 . 1 44 44 GLU CB C 13 30.124 . . 1 . . 504 . . 44 GLU CB . 50260 1 134 . 1 . 1 44 44 GLU N N 15 123.938 0.003 . 1 . . 506 . . 44 GLU N . 50260 1 135 . 1 . 1 45 45 PHE CA C 13 57.944 . . 1 . . 628 . . 45 PHE CA . 50260 1 136 . 1 . 1 45 45 PHE CB C 13 39.423 0.032 . 1 . . 629 . . 45 PHE CB . 50260 1 137 . 1 . 1 46 46 GLY H H 1 8.223 0.002 . 1 . . 396 . . 46 GLY H . 50260 1 138 . 1 . 1 46 46 GLY CA C 13 45.301 0.09 . 1 . . 627 . . 46 GLY CA . 50260 1 139 . 1 . 1 46 46 GLY N N 15 110.528 0.014 . 1 . . 395 . . 46 GLY N . 50260 1 140 . 1 . 1 47 47 SER H H 1 8.028 0.002 . 1 . . 630 . . 47 SER H . 50260 1 141 . 1 . 1 47 47 SER CA C 13 56.134 . . 1 . . 632 . . 47 SER CA . 50260 1 142 . 1 . 1 47 47 SER CB C 13 67.884 0.036 . 1 . . 633 . . 47 SER CB . 50260 1 143 . 1 . 1 47 47 SER N N 15 112.397 0.008 . 1 . . 631 . . 47 SER N . 50260 1 144 . 1 . 1 48 48 LYS H H 1 7.816 0.022 . 1 . . 10 . . 48 LYS H . 50260 1 145 . 1 . 1 48 48 LYS CA C 13 56.078 0.175 . 1 . . 499 . . 48 LYS CA . 50260 1 146 . 1 . 1 48 48 LYS CB C 13 37.281 0.158 . 1 . . 500 . . 48 LYS CB . 50260 1 147 . 1 . 1 48 48 LYS CG C 13 24.625 . . 1 . . 121 . . 48 LYS CG . 50260 1 148 . 1 . 1 48 48 LYS CD C 13 31.939 . . 1 . . 122 . . 48 LYS CD . 50260 1 149 . 1 . 1 48 48 LYS CE C 13 41.769 . . 1 . . 123 . . 48 LYS CE . 50260 1 150 . 1 . 1 48 48 LYS N N 15 121.301 0.085 . 1 . . 248 . . 48 LYS N . 50260 1 151 . 1 . 1 49 49 ILE H H 1 8.409 0.016 . 1 . . 76 . . 49 ILE H . 50260 1 152 . 1 . 1 49 49 ILE CA C 13 60.404 0.011 . 1 . . 497 . . 49 ILE CA . 50260 1 153 . 1 . 1 49 49 ILE CB C 13 38.488 0.016 . 1 . . 498 . . 49 ILE CB . 50260 1 154 . 1 . 1 49 49 ILE CG1 C 13 29.433 . . 1 . . 119 . . 49 ILE CG1 . 50260 1 155 . 1 . 1 49 49 ILE CG2 C 13 18.267 0.132 . 1 . . 118 . . 49 ILE CG2 . 50260 1 156 . 1 . 1 49 49 ILE CD1 C 13 13.874 0.027 . 1 . . 120 . . 49 ILE CD1 . 50260 1 157 . 1 . 1 49 49 ILE N N 15 125.354 0.088 . 1 . . 177 . . 49 ILE N . 50260 1 158 . 1 . 1 50 50 ILE H H 1 8.992 0.011 . 1 . . 73 . . 50 ILE H . 50260 1 159 . 1 . 1 50 50 ILE CA C 13 59.086 0.019 . 1 . . 494 . . 50 ILE CA . 50260 1 160 . 1 . 1 50 50 ILE CB C 13 41.602 0.013 . 1 . . 495 . . 50 ILE CB . 50260 1 161 . 1 . 1 50 50 ILE CG1 C 13 26.424 . . 1 . . 116 . . 50 ILE CG1 . 50260 1 162 . 1 . 1 50 50 ILE CG2 C 13 18.457 . . 1 . . 496 . . 50 ILE CG2 . 50260 1 163 . 1 . 1 50 50 ILE CD1 C 13 15.111 . . 1 . . 117 . . 50 ILE CD1 . 50260 1 164 . 1 . 1 50 50 ILE N N 15 121.688 0.203 . 1 . . 215 . . 50 ILE N . 50260 1 165 . 1 . 1 51 51 ASN H H 1 8.572 0.004 . 1 . . 66 . . 51 ASN H . 50260 1 166 . 1 . 1 51 51 ASN CA C 13 51.656 0.034 . 1 . . 492 . . 51 ASN CA . 50260 1 167 . 1 . 1 51 51 ASN CB C 13 39.470 0.031 . 1 . . 493 . . 51 ASN CB . 50260 1 168 . 1 . 1 51 51 ASN N N 15 121.456 0.034 . 1 . . 225 . . 51 ASN N . 50260 1 169 . 1 . 1 52 52 VAL H H 1 9.000 0.002 . 1 . . 31 . . 52 VAL H . 50260 1 170 . 1 . 1 52 52 VAL CA C 13 60.711 . . 1 . . 490 . . 52 VAL CA . 50260 1 171 . 1 . 1 52 52 VAL CB C 13 32.540 . . 1 . . 491 . . 52 VAL CB . 50260 1 172 . 1 . 1 52 52 VAL N N 15 126.306 0.012 . 1 . . 200 . . 52 VAL N . 50260 1 173 . 1 . 1 53 53 GLY CA C 13 46.908 . . 1 . . 263 . . 53 GLY CA . 50260 1 174 . 1 . 1 54 54 GLY H H 1 8.133 0.008 . 1 . . 71 . . 54 GLY H . 50260 1 175 . 1 . 1 54 54 GLY CA C 13 44.769 0.031 . 1 . . 262 . . 54 GLY CA . 50260 1 176 . 1 . 1 54 54 GLY N N 15 106.226 0.017 . 1 . . 234 . . 54 GLY N . 50260 1 177 . 1 . 1 55 55 LYS H H 1 7.374 0.013 . 1 . . 68 . . 55 LYS H . 50260 1 178 . 1 . 1 55 55 LYS CA C 13 52.863 0.0 . 1 . . 488 . . 55 LYS CA . 50260 1 179 . 1 . 1 55 55 LYS CB C 13 33.526 0.128 . 1 . . 489 . . 55 LYS CB . 50260 1 180 . 1 . 1 55 55 LYS CG C 13 24.547 . . 1 . . 110 . . 55 LYS CG . 50260 1 181 . 1 . 1 55 55 LYS CD C 13 28.289 . . 1 . . 109 . . 55 LYS CD . 50260 1 182 . 1 . 1 55 55 LYS CE C 13 43.793 . . 1 . . 111 . . 55 LYS CE . 50260 1 183 . 1 . 1 55 55 LYS N N 15 118.803 0.003 . 1 . . 192 . . 55 LYS N . 50260 1 184 . 1 . 1 56 56 TYR H H 1 9.731 0.002 . 1 . . 45 . . 56 TYR H . 50260 1 185 . 1 . 1 56 56 TYR CA C 13 58.264 0.035 . 1 . . 513 . . 56 TYR CA . 50260 1 186 . 1 . 1 56 56 TYR CB C 13 39.085 0.03 . 1 . . 514 . . 56 TYR CB . 50260 1 187 . 1 . 1 56 56 TYR N N 15 122.271 0.009 . 1 . . 160 . . 56 TYR N . 50260 1 188 . 1 . 1 57 57 VAL H H 1 9.509 0.003 . 1 . . 19 . . 57 VAL H . 50260 1 189 . 1 . 1 57 57 VAL CA C 13 60.316 0.019 . 1 . . 511 . . 57 VAL CA . 50260 1 190 . 1 . 1 57 57 VAL CB C 13 34.074 0.018 . 1 . . 512 . . 57 VAL CB . 50260 1 191 . 1 . 1 57 57 VAL CG1 C 13 22.306 . . 1 . . 112 . . 57 VAL CG1 . 50260 1 192 . 1 . 1 57 57 VAL CG2 C 13 22.306 . . 1 . . 517 . . 57 VAL CG2 . 50260 1 193 . 1 . 1 57 57 VAL N N 15 127.212 0.066 . 1 . . 186 . . 57 VAL N . 50260 1 194 . 1 . 1 58 58 LYS H H 1 9.086 0.005 . 1 . . 58 . . 58 LYS H . 50260 1 195 . 1 . 1 58 58 LYS CA C 13 55.329 0.031 . 1 . . 515 . . 58 LYS CA . 50260 1 196 . 1 . 1 58 58 LYS CB C 13 33.193 0.042 . 1 . . 516 . . 58 LYS CB . 50260 1 197 . 1 . 1 58 58 LYS N N 15 128.324 0.026 . 1 . . 188 . . 58 LYS N . 50260 1 198 . 1 . 1 59 59 LEU H H 1 8.756 0.002 . 1 . . 634 . . 59 LEU H . 50260 1 199 . 1 . 1 59 59 LEU CA C 13 52.855 0.009 . 1 . . 636 . . 59 LEU CA . 50260 1 200 . 1 . 1 59 59 LEU CB C 13 42.837 0.018 . 1 . . 637 . . 59 LEU CB . 50260 1 201 . 1 . 1 59 59 LEU N N 15 126.846 0.002 . 1 . . 635 . . 59 LEU N . 50260 1 202 . 1 . 1 60 60 GLN H H 1 8.511 0.001 . 1 . . 639 . . 60 GLN H . 50260 1 203 . 1 . 1 60 60 GLN CA C 13 55.077 . . 1 . . 640 . . 60 GLN CA . 50260 1 204 . 1 . 1 60 60 GLN CB C 13 30.292 . . 1 . . 641 . . 60 GLN CB . 50260 1 205 . 1 . 1 60 60 GLN N N 15 123.432 0.004 . 1 . . 638 . . 60 GLN N . 50260 1 206 . 1 . 1 62 62 TRP H H 1 10.667 . . 1 . . 181 . . 62 TRP H . 50260 1 207 . 1 . 1 62 62 TRP NE1 N 15 129.214 . . 1 . . 182 . . 62 TRP NE1 . 50260 1 208 . 1 . 1 64 64 THR CA C 13 66.302 . . 1 . . 520 . . 64 THR CA . 50260 1 209 . 1 . 1 64 64 THR CB C 13 68.539 . . 1 . . 521 . . 64 THR CB . 50260 1 210 . 1 . 1 64 64 THR CG2 C 13 21.616 . . 1 . . 104 . . 64 THR CG2 . 50260 1 211 . 1 . 1 65 65 ALA H H 1 7.737 0.002 . 1 . . 75 . . 65 ALA H . 50260 1 212 . 1 . 1 65 65 ALA CA C 13 52.992 0.162 . 1 . . 518 . . 65 ALA CA . 50260 1 213 . 1 . 1 65 65 ALA CB C 13 19.073 0.039 . 1 . . 519 . . 65 ALA CB . 50260 1 214 . 1 . 1 65 65 ALA N N 15 121.870 0.118 . 1 . . 161 . . 65 ALA N . 50260 1 215 . 1 . 1 66 66 GLY H H 1 8.299 0.001 . 1 . . 643 . . 66 GLY H . 50260 1 216 . 1 . 1 66 66 GLY CA C 13 45.374 0.007 . 1 . . 644 . . 66 GLY CA . 50260 1 217 . 1 . 1 66 66 GLY N N 15 108.143 0.006 . 1 . . 642 . . 66 GLY N . 50260 1 218 . 1 . 1 67 67 GLN H H 1 7.730 0.001 . 1 . . 653 . . 67 GLN H . 50260 1 219 . 1 . 1 67 67 GLN CA C 13 57.241 . . 1 . . 655 . . 67 GLN CA . 50260 1 220 . 1 . 1 67 67 GLN CB C 13 30.353 . . 1 . . 656 . . 67 GLN CB . 50260 1 221 . 1 . 1 67 67 GLN N N 15 124.697 0.003 . 1 . . 654 . . 67 GLN N . 50260 1 222 . 1 . 1 71 71 ARG CA C 13 55.882 . . 1 . . 649 . . 71 ARG CA . 50260 1 223 . 1 . 1 71 71 ARG CB C 13 31.219 . . 1 . . 650 . . 71 ARG CB . 50260 1 224 . 1 . 1 71 71 ARG CG C 13 26.946 . . 1 . . 651 . . 71 ARG CG . 50260 1 225 . 1 . 1 71 71 ARG CD C 13 43.274 . . 1 . . 652 . . 71 ARG CD . 50260 1 226 . 1 . 1 72 72 SER H H 1 7.875 0.001 . 1 . . 646 . . 72 SER H . 50260 1 227 . 1 . 1 72 72 SER CA C 13 60.043 . . 1 . . 647 . . 72 SER CA . 50260 1 228 . 1 . 1 72 72 SER CB C 13 64.746 . . 1 . . 648 . . 72 SER CB . 50260 1 229 . 1 . 1 72 72 SER N N 15 122.897 0.006 . 1 . . 645 . . 72 SER N . 50260 1 230 . 1 . 1 74 74 THR CA C 13 61.592 . . 1 . . 661 . . 74 THR CA . 50260 1 231 . 1 . 1 74 74 THR CB C 13 70.083 . . 1 . . 662 . . 74 THR CB . 50260 1 232 . 1 . 1 74 74 THR CG2 C 13 21.493 . . 1 . . 663 . . 74 THR CG2 . 50260 1 233 . 1 . 1 75 75 ARG H H 1 7.991 0.003 . 1 . . 657 . . 75 ARG H . 50260 1 234 . 1 . 1 75 75 ARG CA C 13 58.185 . . 1 . . 659 . . 75 ARG CA . 50260 1 235 . 1 . 1 75 75 ARG CB C 13 31.144 . . 1 . . 660 . . 75 ARG CB . 50260 1 236 . 1 . 1 75 75 ARG N N 15 127.934 0.046 . 1 . . 658 . . 75 ARG N . 50260 1 237 . 1 . 1 78 78 TYR CA C 13 58.161 . . 1 . . 668 . . 78 TYR CA . 50260 1 238 . 1 . 1 78 78 TYR CB C 13 38.752 . . 1 . . 669 . . 78 TYR CB . 50260 1 239 . 1 . 1 79 79 ARG H H 1 7.238 0.067 . 1 . . 664 . . 79 ARG H . 50260 1 240 . 1 . 1 79 79 ARG CA C 13 60.440 . . 1 . . 666 . . 79 ARG CA . 50260 1 241 . 1 . 1 79 79 ARG CB C 13 28.246 . . 1 . . 667 . . 79 ARG CB . 50260 1 242 . 1 . 1 79 79 ARG N N 15 115.742 0.265 . 1 . . 665 . . 79 ARG N . 50260 1 243 . 1 . 1 80 80 GLY CA C 13 45.325 0.052 . 1 . . 605 . . 80 GLY CA . 50260 1 244 . 1 . 1 81 81 ALA H H 1 7.710 0.002 . 1 . . 603 . . 81 ALA H . 50260 1 245 . 1 . 1 81 81 ALA CA C 13 53.002 0.098 . 1 . . 602 . . 81 ALA CA . 50260 1 246 . 1 . 1 81 81 ALA CB C 13 19.355 0.044 . 1 . . 601 . . 81 ALA CB . 50260 1 247 . 1 . 1 81 81 ALA N N 15 122.090 0.0 . 1 . . 604 . . 81 ALA N . 50260 1 248 . 1 . 1 82 82 ALA H H 1 8.870 0.004 . 1 . . 599 . . 82 ALA H . 50260 1 249 . 1 . 1 82 82 ALA CA C 13 52.369 0.094 . 1 . . 260 . . 82 ALA CA . 50260 1 250 . 1 . 1 82 82 ALA CB C 13 21.349 0.036 . 1 . . 261 . . 82 ALA CB . 50260 1 251 . 1 . 1 82 82 ALA N N 15 123.309 0.002 . 1 . . 600 . . 82 ALA N . 50260 1 252 . 1 . 1 83 83 GLY H H 1 7.494 0.016 . 1 . . 24 . . 83 GLY H . 50260 1 253 . 1 . 1 83 83 GLY CA C 13 43.576 0.091 . 1 . . 259 . . 83 GLY CA . 50260 1 254 . 1 . 1 83 83 GLY N N 15 103.689 0.077 . 1 . . 197 . . 83 GLY N . 50260 1 255 . 1 . 1 84 84 ALA H H 1 8.384 0.042 . 1 . . 26 . . 84 ALA H . 50260 1 256 . 1 . 1 84 84 ALA CA C 13 50.546 . . 1 . . 596 . . 84 ALA CA . 50260 1 257 . 1 . 1 84 84 ALA CB C 13 21.918 0.063 . 1 . . 564 . . 84 ALA CB . 50260 1 258 . 1 . 1 84 84 ALA N N 15 119.961 1.449 . 1 . . 256 . . 84 ALA N . 50260 1 259 . 1 . 1 85 85 LEU H H 1 8.282 0.001 . 1 . . 598 . . 85 LEU H . 50260 1 260 . 1 . 1 85 85 LEU CA C 13 55.024 0.061 . 1 . . 562 . . 85 LEU CA . 50260 1 261 . 1 . 1 85 85 LEU CB C 13 42.678 0.165 . 1 . . 563 . . 85 LEU CB . 50260 1 262 . 1 . 1 85 85 LEU N N 15 123.504 0.01 . 1 . . 597 . . 85 LEU N . 50260 1 263 . 1 . 1 86 86 LEU H H 1 8.850 0.003 . 1 . . 688 . . 86 LEU H . 50260 1 264 . 1 . 1 86 86 LEU CA C 13 54.991 . . 1 . . 689 . . 86 LEU CA . 50260 1 265 . 1 . 1 86 86 LEU CB C 13 42.885 . . 1 . . 690 . . 86 LEU CB . 50260 1 266 . 1 . 1 86 86 LEU CG C 13 29.493 . . 1 . . 686 . . 86 LEU CG . 50260 1 267 . 1 . 1 86 86 LEU CD1 C 13 22.839 . . 1 . . 685 . . 86 LEU CD1 . 50260 1 268 . 1 . 1 86 86 LEU CD2 C 13 22.839 . . 1 . . 684 . . 86 LEU CD2 . 50260 1 269 . 1 . 1 86 86 LEU N N 15 126.913 0.01 . 1 . . 687 . . 86 LEU N . 50260 1 270 . 1 . 1 87 87 VAL CA C 13 61.633 . . 1 . . 434 . . 87 VAL CA . 50260 1 271 . 1 . 1 87 87 VAL CB C 13 34.071 . . 1 . . 435 . . 87 VAL CB . 50260 1 272 . 1 . 1 87 87 VAL CG1 C 13 22.637 . . 1 . . 101 . . 87 VAL CG1 . 50260 1 273 . 1 . 1 87 87 VAL CG2 C 13 22.637 . . 1 . . 102 . . 87 VAL CG2 . 50260 1 274 . 1 . 1 88 88 TYR H H 1 8.402 0.009 . 1 . . 433 . . 88 TYR H . 50260 1 275 . 1 . 1 88 88 TYR CA C 13 55.379 0.0 . 1 . . 430 . . 88 TYR CA . 50260 1 276 . 1 . 1 88 88 TYR CB C 13 39.104 0.009 . 1 . . 431 . . 88 TYR CB . 50260 1 277 . 1 . 1 88 88 TYR N N 15 120.232 0.027 . 1 . . 432 . . 88 TYR N . 50260 1 278 . 1 . 1 89 89 ASP H H 1 8.594 0.007 . 1 . . 428 . . 89 ASP H . 50260 1 279 . 1 . 1 89 89 ASP CA C 13 51.107 0.108 . 1 . . 426 . . 89 ASP CA . 50260 1 280 . 1 . 1 89 89 ASP CB C 13 43.612 0.036 . 1 . . 427 . . 89 ASP CB . 50260 1 281 . 1 . 1 89 89 ASP N N 15 120.523 0.048 . 1 . . 429 . . 89 ASP N . 50260 1 282 . 1 . 1 90 90 ILE H H 1 8.544 0.012 . 1 . . 7 . . 90 ILE H . 50260 1 283 . 1 . 1 90 90 ILE CA C 13 65.084 0.013 . 1 . . 422 . . 90 ILE CA . 50260 1 284 . 1 . 1 90 90 ILE CB C 13 38.388 0.041 . 1 . . 423 . . 90 ILE CB . 50260 1 285 . 1 . 1 90 90 ILE CG1 C 13 26.768 . . 1 . . 425 . . 90 ILE CG1 . 50260 1 286 . 1 . 1 90 90 ILE CG2 C 13 18.395 . . 1 . . 424 . . 90 ILE CG2 . 50260 1 287 . 1 . 1 90 90 ILE N N 15 119.923 0.032 . 1 . . 187 . . 90 ILE N . 50260 1 288 . 1 . 1 91 91 THR H H 1 9.185 0.002 . 1 . . 9 . . 91 THR H . 50260 1 289 . 1 . 1 91 91 THR CA C 13 61.923 0.032 . 1 . . 419 . . 91 THR CA . 50260 1 290 . 1 . 1 91 91 THR CB C 13 69.775 0.012 . 1 . . 420 . . 91 THR CB . 50260 1 291 . 1 . 1 91 91 THR N N 15 112.884 0.0 . 1 . . 240 . . 91 THR N . 50260 1 292 . 1 . 1 92 92 SER H H 1 7.979 0.012 . 1 . . 1 . . 92 SER H . 50260 1 293 . 1 . 1 92 92 SER CA C 13 55.041 0.03 . 1 . . 417 . . 92 SER CA . 50260 1 294 . 1 . 1 92 92 SER CB C 13 62.909 0.038 . 1 . . 418 . . 92 SER CB . 50260 1 295 . 1 . 1 92 92 SER N N 15 114.458 0.006 . 1 . . 2 . . 92 SER N . 50260 1 296 . 1 . 1 93 93 ARG H H 1 10.167 0.002 . 1 . . 21 . . 93 ARG H . 50260 1 297 . 1 . 1 93 93 ARG CA C 13 60.033 0.068 . 1 . . 415 . . 93 ARG CA . 50260 1 298 . 1 . 1 93 93 ARG CB C 13 29.337 0.03 . 1 . . 416 . . 93 ARG CB . 50260 1 299 . 1 . 1 93 93 ARG CG C 13 27.525 . . 1 . . 100 . . 93 ARG CG . 50260 1 300 . 1 . 1 93 93 ARG N N 15 133.151 0.003 . 1 . . 198 . . 93 ARG N . 50260 1 301 . 1 . 1 94 94 GLU H H 1 8.960 0.001 . 1 . . 34 . . 94 GLU H . 50260 1 302 . 1 . 1 94 94 GLU CA C 13 60.098 0.052 . 1 . . 270 . . 94 GLU CA . 50260 1 303 . 1 . 1 94 94 GLU CB C 13 29.305 0.015 . 1 . . 271 . . 94 GLU CB . 50260 1 304 . 1 . 1 94 94 GLU CG C 13 36.167 . . 1 . . 272 . . 94 GLU CG . 50260 1 305 . 1 . 1 94 94 GLU N N 15 119.033 0.004 . 1 . . 242 . . 94 GLU N . 50260 1 306 . 1 . 1 95 95 THR H H 1 7.709 0.002 . 1 . . 70 . . 95 THR H . 50260 1 307 . 1 . 1 95 95 THR CA C 13 65.040 0.029 . 1 . . 268 . . 95 THR CA . 50260 1 308 . 1 . 1 95 95 THR CB C 13 69.125 0.007 . 1 . . 269 . . 95 THR CB . 50260 1 309 . 1 . 1 95 95 THR CG2 C 13 22.494 . . 1 . . 414 . . 95 THR CG2 . 50260 1 310 . 1 . 1 95 95 THR N N 15 109.221 0.002 . 1 . . 206 . . 95 THR N . 50260 1 311 . 1 . 1 96 96 TYR H H 1 7.117 0.002 . 1 . . 57 . . 96 TYR H . 50260 1 312 . 1 . 1 96 96 TYR CA C 13 58.754 0.043 . 1 . . 412 . . 96 TYR CA . 50260 1 313 . 1 . 1 96 96 TYR CB C 13 40.063 0.029 . 1 . . 413 . . 96 TYR CB . 50260 1 314 . 1 . 1 96 96 TYR N N 15 125.305 0.001 . 1 . . 157 . . 96 TYR N . 50260 1 315 . 1 . 1 97 97 ASN H H 1 8.711 0.001 . 1 . . 51 . . 97 ASN H . 50260 1 316 . 1 . 1 97 97 ASN CA C 13 54.773 0.006 . 1 . . 410 . . 97 ASN CA . 50260 1 317 . 1 . 1 97 97 ASN CB C 13 37.437 0.072 . 1 . . 411 . . 97 ASN CB . 50260 1 318 . 1 . 1 97 97 ASN N N 15 120.834 0.009 . 1 . . 204 . . 97 ASN N . 50260 1 319 . 1 . 1 98 98 ALA H H 1 6.899 0.006 . 1 . . 409 . . 98 ALA H . 50260 1 320 . 1 . 1 98 98 ALA CA C 13 52.857 0.026 . 1 . . 406 . . 98 ALA CA . 50260 1 321 . 1 . 1 98 98 ALA CB C 13 20.006 0.034 . 1 . . 407 . . 98 ALA CB . 50260 1 322 . 1 . 1 98 98 ALA N N 15 118.827 0.016 . 1 . . 408 . . 98 ALA N . 50260 1 323 . 1 . 1 99 99 LEU H H 1 7.236 0.002 . 1 . . 405 . . 99 LEU H . 50260 1 324 . 1 . 1 99 99 LEU CA C 13 58.734 0.081 . 1 . . 402 . . 99 LEU CA . 50260 1 325 . 1 . 1 99 99 LEU CB C 13 42.917 0.054 . 1 . . 403 . . 99 LEU CB . 50260 1 326 . 1 . 1 99 99 LEU CG C 13 28.304 . . 1 . . 143 . . 99 LEU CG . 50260 1 327 . 1 . 1 99 99 LEU N N 15 116.372 0.0 . 1 . . 404 . . 99 LEU N . 50260 1 328 . 1 . 1 100 100 THR H H 1 7.984 0.018 . 1 . . 69 . . 100 THR H . 50260 1 329 . 1 . 1 100 100 THR CA C 13 61.280 . . 1 . . 399 . . 100 THR CA . 50260 1 330 . 1 . 1 100 100 THR CB C 13 67.762 . . 1 . . 400 . . 100 THR CB . 50260 1 331 . 1 . 1 100 100 THR N N 15 112.669 0.239 . 1 . . 238 . . 100 THR N . 50260 1 332 . 1 . 1 102 102 TRP HE3 H 1 10.253 . . 1 . . 48 . . 102 TRP HE3 . 50260 1 333 . 1 . 1 102 102 TRP CA C 13 60.350 . . 1 . . 391 . . 102 TRP CA . 50260 1 334 . 1 . 1 102 102 TRP CB C 13 31.576 . . 1 . . 392 . . 102 TRP CB . 50260 1 335 . 1 . 1 102 102 TRP NE1 N 15 129.352 . . 1 . . 49 . . 102 TRP NE1 . 50260 1 336 . 1 . 1 103 103 LEU H H 1 8.561 0.002 . 1 . . 142 . . 103 LEU H . 50260 1 337 . 1 . 1 103 103 LEU CA C 13 58.131 0.015 . 1 . . 387 . . 103 LEU CA . 50260 1 338 . 1 . 1 103 103 LEU CB C 13 42.527 0.03 . 1 . . 388 . . 103 LEU CB . 50260 1 339 . 1 . 1 103 103 LEU CG C 13 25.294 . . 1 . . 390 . . 103 LEU CG . 50260 1 340 . 1 . 1 103 103 LEU CD1 C 13 24.095 . . 1 . . 141 . . 103 LEU CD1 . 50260 1 341 . 1 . 1 103 103 LEU CD2 C 13 24.095 . . 1 . . 389 . . 103 LEU CD2 . 50260 1 342 . 1 . 1 103 103 LEU N N 15 118.945 0.005 . 1 . . 191 . . 103 LEU N . 50260 1 343 . 1 . 1 104 104 THR H H 1 7.955 0.003 . 1 . . 140 . . 104 THR H . 50260 1 344 . 1 . 1 104 104 THR CA C 13 66.511 0.01 . 1 . . 384 . . 104 THR CA . 50260 1 345 . 1 . 1 104 104 THR CB C 13 68.679 0.051 . 1 . . 385 . . 104 THR CB . 50260 1 346 . 1 . 1 104 104 THR CG2 C 13 21.474 . . 1 . . 386 . . 104 THR CG2 . 50260 1 347 . 1 . 1 104 104 THR N N 15 114.736 0.014 . 1 . . 230 . . 104 THR N . 50260 1 348 . 1 . 1 105 105 ASP H H 1 7.594 0.002 . 1 . . 139 . . 105 ASP H . 50260 1 349 . 1 . 1 105 105 ASP CA C 13 57.797 0.053 . 1 . . 382 . . 105 ASP CA . 50260 1 350 . 1 . 1 105 105 ASP CB C 13 39.730 0.012 . 1 . . 383 . . 105 ASP CB . 50260 1 351 . 1 . 1 105 105 ASP N N 15 121.980 0.007 . 1 . . 194 . . 105 ASP N . 50260 1 352 . 1 . 1 106 106 ALA H H 1 8.472 0.002 . 1 . . 137 . . 106 ALA H . 50260 1 353 . 1 . 1 106 106 ALA CA C 13 55.649 0.01 . 1 . . 380 . . 106 ALA CA . 50260 1 354 . 1 . 1 106 106 ALA CB C 13 17.418 0.136 . 1 . . 381 . . 106 ALA CB . 50260 1 355 . 1 . 1 106 106 ALA N N 15 120.807 . . 1 . . 195 . . 106 ALA N . 50260 1 356 . 1 . 1 107 107 ARG H H 1 7.730 0.001 . 1 . . 138 . . 107 ARG H . 50260 1 357 . 1 . 1 107 107 ARG CA C 13 58.230 0.004 . 1 . . 378 . . 107 ARG CA . 50260 1 358 . 1 . 1 107 107 ARG CB C 13 30.078 0.118 . 1 . . 379 . . 107 ARG CB . 50260 1 359 . 1 . 1 107 107 ARG N N 15 113.602 0.01 . 1 . . 185 . . 107 ARG N . 50260 1 360 . 1 . 1 108 108 MET H H 1 7.660 0.004 . 1 . . 607 . . 108 MET H . 50260 1 361 . 1 . 1 108 108 MET CA C 13 57.341 0.049 . 1 . . 608 . . 108 MET CA . 50260 1 362 . 1 . 1 108 108 MET CB C 13 33.689 . . 1 . . 609 . . 108 MET CB . 50260 1 363 . 1 . 1 108 108 MET CG C 13 31.896 . . 1 . . 614 . . 108 MET CG . 50260 1 364 . 1 . 1 108 108 MET N N 15 115.766 0.014 . 1 . . 606 . . 108 MET N . 50260 1 365 . 1 . 1 109 109 LEU H H 1 8.215 0.001 . 1 . . 610 . . 109 LEU H . 50260 1 366 . 1 . 1 109 109 LEU CA C 13 55.947 0.075 . 1 . . 612 . . 109 LEU CA . 50260 1 367 . 1 . 1 109 109 LEU CB C 13 42.768 0.027 . 1 . . 613 . . 109 LEU CB . 50260 1 368 . 1 . 1 109 109 LEU N N 15 116.973 0.009 . 1 . . 611 . . 109 LEU N . 50260 1 369 . 1 . 1 110 110 ALA H H 1 7.628 0.002 . 1 . . 616 . . 110 ALA H . 50260 1 370 . 1 . 1 110 110 ALA CA C 13 52.140 0.033 . 1 . . 617 . . 110 ALA CA . 50260 1 371 . 1 . 1 110 110 ALA CB C 13 19.569 0.03 . 1 . . 618 . . 110 ALA CB . 50260 1 372 . 1 . 1 110 110 ALA N N 15 121.121 0.004 . 1 . . 615 . . 110 ALA N . 50260 1 373 . 1 . 1 111 111 SER H H 1 7.515 0.001 . 1 . . 619 . . 111 SER H . 50260 1 374 . 1 . 1 111 111 SER CA C 13 58.877 . . 1 . . 621 . . 111 SER CA . 50260 1 375 . 1 . 1 111 111 SER CB C 13 64.439 . . 1 . . 622 . . 111 SER CB . 50260 1 376 . 1 . 1 111 111 SER N N 15 111.480 0.0 . 1 . . 620 . . 111 SER N . 50260 1 377 . 1 . 1 113 113 ASN CA C 13 52.583 0.031 . 1 . . 376 . . 113 ASN CA . 50260 1 378 . 1 . 1 113 113 ASN CB C 13 38.762 0.009 . 1 . . 377 . . 113 ASN CB . 50260 1 379 . 1 . 1 114 114 ILE H H 1 7.252 0.001 . 1 . . 65 . . 114 ILE H . 50260 1 380 . 1 . 1 114 114 ILE CA C 13 62.542 0.012 . 1 . . 374 . . 114 ILE CA . 50260 1 381 . 1 . 1 114 114 ILE CB C 13 38.624 0.066 . 1 . . 375 . . 114 ILE CB . 50260 1 382 . 1 . 1 114 114 ILE N N 15 121.678 0.003 . 1 . . 233 . . 114 ILE N . 50260 1 383 . 1 . 1 115 115 VAL H H 1 7.419 0.003 . 1 . . 714 . . 115 VAL H . 50260 1 384 . 1 . 1 115 115 VAL CA C 13 62.693 . . 1 . . 716 . . 115 VAL CA . 50260 1 385 . 1 . 1 115 115 VAL CB C 13 31.995 . . 1 . . 717 . . 115 VAL CB . 50260 1 386 . 1 . 1 115 115 VAL N N 15 129.585 0.002 . 1 . . 715 . . 115 VAL N . 50260 1 387 . 1 . 1 116 116 ILE CA C 13 59.447 . . 1 . . 679 . . 116 ILE CA . 50260 1 388 . 1 . 1 116 116 ILE CB C 13 40.324 . . 1 . . 680 . . 116 ILE CB . 50260 1 389 . 1 . 1 116 116 ILE CG1 C 13 31.867 . . 1 . . 681 . . 116 ILE CG1 . 50260 1 390 . 1 . 1 116 116 ILE CG2 C 13 18.756 . . 1 . . 682 . . 116 ILE CG2 . 50260 1 391 . 1 . 1 116 116 ILE CD1 C 13 14.069 . . 1 . . 683 . . 116 ILE CD1 . 50260 1 392 . 1 . 1 117 117 ILE H H 1 8.543 0.001 . 1 . . 677 . . 117 ILE H . 50260 1 393 . 1 . 1 117 117 ILE CA C 13 58.037 0.106 . 1 . . 372 . . 117 ILE CA . 50260 1 394 . 1 . 1 117 117 ILE CB C 13 41.900 0.014 . 1 . . 373 . . 117 ILE CB . 50260 1 395 . 1 . 1 117 117 ILE CG1 C 13 27.614 . . 1 . . 136 . . 117 ILE CG1 . 50260 1 396 . 1 . 1 117 117 ILE CG2 C 13 15.974 . . 1 . . 135 . . 117 ILE CG2 . 50260 1 397 . 1 . 1 117 117 ILE CD1 C 13 13.377 . . 1 . . 134 . . 117 ILE CD1 . 50260 1 398 . 1 . 1 117 117 ILE N N 15 126.025 0.007 . 1 . . 678 . . 117 ILE N . 50260 1 399 . 1 . 1 118 118 LEU H H 1 9.083 0.003 . 1 . . 133 . . 118 LEU H . 50260 1 400 . 1 . 1 118 118 LEU CA C 13 53.902 0.077 . 1 . . 370 . . 118 LEU CA . 50260 1 401 . 1 . 1 118 118 LEU CB C 13 44.069 0.007 . 1 . . 371 . . 118 LEU CB . 50260 1 402 . 1 . 1 118 118 LEU CG C 13 26.483 . . 1 . . 113 . . 118 LEU CG . 50260 1 403 . 1 . 1 118 118 LEU CD1 C 13 25.531 . . 1 . . 114 . . 118 LEU CD1 . 50260 1 404 . 1 . 1 118 118 LEU CD2 C 13 25.531 . . 1 . . 115 . . 118 LEU CD2 . 50260 1 405 . 1 . 1 118 118 LEU N N 15 131.875 0.004 . 1 . . 189 . . 118 LEU N . 50260 1 406 . 1 . 1 119 119 CYS H H 1 9.374 0.002 . 1 . . 36 . . 119 CYS H . 50260 1 407 . 1 . 1 119 119 CYS CA C 13 56.587 0.01 . 1 . . 368 . . 119 CYS CA . 50260 1 408 . 1 . 1 119 119 CYS CB C 13 29.405 0.012 . 1 . . 369 . . 119 CYS CB . 50260 1 409 . 1 . 1 119 119 CYS N N 15 124.226 0.002 . 1 . . 205 . . 119 CYS N . 50260 1 410 . 1 . 1 120 120 GLY H H 1 8.559 0.001 . 1 . . 16 . . 120 GLY H . 50260 1 411 . 1 . 1 120 120 GLY CA C 13 45.366 . . 1 . . 367 . . 120 GLY CA . 50260 1 412 . 1 . 1 120 120 GLY N N 15 111.252 0.004 . 1 . . 162 . . 120 GLY N . 50260 1 413 . 1 . 1 122 122 LYS CA C 13 56.912 . . 1 . . 365 . . 122 LYS CA . 50260 1 414 . 1 . 1 122 122 LYS CB C 13 29.090 . . 1 . . 366 . . 122 LYS CB . 50260 1 415 . 1 . 1 123 123 LYS H H 1 8.693 0.001 . 1 . . 153 . . 123 LYS H . 50260 1 416 . 1 . 1 123 123 LYS CA C 13 58.302 0.048 . 1 . . 363 . . 123 LYS CA . 50260 1 417 . 1 . 1 123 123 LYS CB C 13 31.020 0.031 . 1 . . 364 . . 123 LYS CB . 50260 1 418 . 1 . 1 123 123 LYS N N 15 117.258 0.003 . 1 . . 253 . . 123 LYS N . 50260 1 419 . 1 . 1 124 124 ASP H H 1 8.531 0.0 . 1 . . 152 . . 124 ASP H . 50260 1 420 . 1 . 1 124 124 ASP CA C 13 55.057 0.019 . 1 . . 361 . . 124 ASP CA . 50260 1 421 . 1 . 1 124 124 ASP CB C 13 40.336 0.013 . 1 . . 362 . . 124 ASP CB . 50260 1 422 . 1 . 1 124 124 ASP N N 15 115.034 0.007 . 1 . . 208 . . 124 ASP N . 50260 1 423 . 1 . 1 125 125 LEU H H 1 8.105 0.001 . 1 . . 151 . . 125 LEU H . 50260 1 424 . 1 . 1 125 125 LEU CA C 13 53.490 0.027 . 1 . . 356 . . 125 LEU CA . 50260 1 425 . 1 . 1 125 125 LEU CB C 13 39.455 0.044 . 1 . . 357 . . 125 LEU CB . 50260 1 426 . 1 . 1 125 125 LEU CG C 13 26.264 . . 1 . . 359 . . 125 LEU CG . 50260 1 427 . 1 . 1 125 125 LEU CD2 C 13 21.914 . . 1 . . 358 . . 125 LEU CD2 . 50260 1 428 . 1 . 1 125 125 LEU N N 15 123.074 0.011 . 1 . . 241 . . 125 LEU N . 50260 1 429 . 1 . 1 126 126 ASP H H 1 6.929 0.001 . 1 . . 149 . . 126 ASP H . 50260 1 430 . 1 . 1 126 126 ASP CA C 13 57.857 0.01 . 1 . . 354 . . 126 ASP CA . 50260 1 431 . 1 . 1 126 126 ASP CB C 13 42.529 0.025 . 1 . . 355 . . 126 ASP CB . 50260 1 432 . 1 . 1 126 126 ASP N N 15 118.395 0.002 . 1 . . 163 . . 126 ASP N . 50260 1 433 . 1 . 1 127 127 ALA H H 1 8.585 0.001 . 1 . . 148 . . 127 ALA H . 50260 1 434 . 1 . 1 127 127 ALA CA C 13 54.921 0.139 . 1 . . 352 . . 127 ALA CA . 50260 1 435 . 1 . 1 127 127 ALA CB C 13 18.416 0.021 . 1 . . 353 . . 127 ALA CB . 50260 1 436 . 1 . 1 127 127 ALA N N 15 120.817 0.004 . 1 . . 249 . . 127 ALA N . 50260 1 437 . 1 . 1 128 128 ASP H H 1 7.912 0.004 . 1 . . 147 . . 128 ASP H . 50260 1 438 . 1 . 1 128 128 ASP CA C 13 53.257 0.094 . 1 . . 350 . . 128 ASP CA . 50260 1 439 . 1 . 1 128 128 ASP CB C 13 41.894 0.018 . 1 . . 351 . . 128 ASP CB . 50260 1 440 . 1 . 1 128 128 ASP N N 15 116.144 0.001 . 1 . . 231 . . 128 ASP N . 50260 1 441 . 1 . 1 129 129 ARG H H 1 7.177 0.001 . 1 . . 146 . . 129 ARG H . 50260 1 442 . 1 . 1 129 129 ARG CA C 13 58.284 0.051 . 1 . . 348 . . 129 ARG CA . 50260 1 443 . 1 . 1 129 129 ARG CB C 13 32.460 0.007 . 1 . . 349 . . 129 ARG CB . 50260 1 444 . 1 . 1 129 129 ARG CG C 13 27.930 . . 1 . . 145 . . 129 ARG CG . 50260 1 445 . 1 . 1 129 129 ARG N N 15 119.225 0.006 . 1 . . 246 . . 129 ARG N . 50260 1 446 . 1 . 1 130 130 GLU H H 1 9.427 0.004 . 1 . . 144 . . 130 GLU H . 50260 1 447 . 1 . 1 130 130 GLU CA C 13 56.272 0.024 . 1 . . 345 . . 130 GLU CA . 50260 1 448 . 1 . 1 130 130 GLU CG C 13 36.774 . . 1 . . 347 . . 130 GLU CG . 50260 1 449 . 1 . 1 130 130 GLU N N 15 122.956 0.003 . 1 . . 203 . . 130 GLU N . 50260 1 450 . 1 . 1 131 131 VAL H H 1 7.402 0.001 . 1 . . 59 . . 131 VAL H . 50260 1 451 . 1 . 1 131 131 VAL CA C 13 60.763 0.032 . 1 . . 341 . . 131 VAL CA . 50260 1 452 . 1 . 1 131 131 VAL CB C 13 33.618 0.263 . 1 . . 342 . . 131 VAL CB . 50260 1 453 . 1 . 1 131 131 VAL CG1 C 13 19.790 . . 2 . . 77 . . 131 VAL CG1 . 50260 1 454 . 1 . 1 131 131 VAL CG2 C 13 19.344 . . 2 . . 78 . . 131 VAL CG2 . 50260 1 455 . 1 . 1 131 131 VAL N N 15 121.123 0.012 . 1 . . 207 . . 131 VAL N . 50260 1 456 . 1 . 1 132 132 THR H H 1 9.828 0.001 . 1 . . 33 . . 132 THR H . 50260 1 457 . 1 . 1 132 132 THR CA C 13 62.054 0.082 . 1 . . 338 . . 132 THR CA . 50260 1 458 . 1 . 1 132 132 THR CB C 13 70.450 0.011 . 1 . . 339 . . 132 THR CB . 50260 1 459 . 1 . 1 132 132 THR CG2 C 13 21.991 . . 1 . . 340 . . 132 THR CG2 . 50260 1 460 . 1 . 1 132 132 THR N N 15 120.641 0.004 . 1 . . 255 . . 132 THR N . 50260 1 461 . 1 . 1 133 133 PHE H H 1 8.962 0.002 . 1 . . 29 . . 133 PHE H . 50260 1 462 . 1 . 1 133 133 PHE CA C 13 61.640 0.01 . 1 . . 336 . . 133 PHE CA . 50260 1 463 . 1 . 1 133 133 PHE CB C 13 39.422 0.013 . 1 . . 337 . . 133 PHE CB . 50260 1 464 . 1 . 1 133 133 PHE N N 15 124.779 0.002 . 1 . . 158 . . 133 PHE N . 50260 1 465 . 1 . 1 134 134 LEU H H 1 8.472 0.001 . 1 . . 80 . . 134 LEU H . 50260 1 466 . 1 . 1 134 134 LEU CA C 13 58.189 0.018 . 1 . . 332 . . 134 LEU CA . 50260 1 467 . 1 . 1 134 134 LEU CB C 13 42.240 0.016 . 1 . . 333 . . 134 LEU CB . 50260 1 468 . 1 . 1 134 134 LEU CG C 13 27.146 . . 1 . . 334 . . 134 LEU CG . 50260 1 469 . 1 . 1 134 134 LEU CD1 C 13 24.225 . . 1 . . 79 . . 134 LEU CD1 . 50260 1 470 . 1 . 1 134 134 LEU CD2 C 13 24.225 . . 1 . . 335 . . 134 LEU CD2 . 50260 1 471 . 1 . 1 134 134 LEU N N 15 118.000 0.005 . 1 . . 168 . . 134 LEU N . 50260 1 472 . 1 . 1 135 135 GLU H H 1 8.096 0.003 . 1 . . 22 . . 135 GLU H . 50260 1 473 . 1 . 1 135 135 GLU CA C 13 58.789 0.015 . 1 . . 330 . . 135 GLU CA . 50260 1 474 . 1 . 1 135 135 GLU CB C 13 28.153 0.013 . 1 . . 329 . . 135 GLU CB . 50260 1 475 . 1 . 1 135 135 GLU CG C 13 35.653 . . 1 . . 331 . . 135 GLU CG . 50260 1 476 . 1 . 1 135 135 GLU N N 15 119.546 0.006 . 1 . . 211 . . 135 GLU N . 50260 1 477 . 1 . 1 136 136 ALA H H 1 7.105 0.001 . 1 . . 47 . . 136 ALA H . 50260 1 478 . 1 . 1 136 136 ALA CA C 13 54.414 0.016 . 1 . . 327 . . 136 ALA CA . 50260 1 479 . 1 . 1 136 136 ALA CB C 13 20.627 0.011 . 1 . . 328 . . 136 ALA CB . 50260 1 480 . 1 . 1 136 136 ALA N N 15 126.858 0.024 . 1 . . 164 . . 136 ALA N . 50260 1 481 . 1 . 1 137 137 SER H H 1 7.994 0.001 . 1 . . 4 . . 137 SER H . 50260 1 482 . 1 . 1 137 137 SER CA C 13 61.217 0.08 . 1 . . 325 . . 137 SER CA . 50260 1 483 . 1 . 1 137 137 SER CB C 13 62.550 0.032 . 1 . . 326 . . 137 SER CB . 50260 1 484 . 1 . 1 137 137 SER N N 15 113.321 0.006 . 1 . . 190 . . 137 SER N . 50260 1 485 . 1 . 1 138 138 ARG H H 1 7.568 0.001 . 1 . . 28 . . 138 ARG H . 50260 1 486 . 1 . 1 138 138 ARG CA C 13 59.125 0.002 . 1 . . 321 . . 138 ARG CA . 50260 1 487 . 1 . 1 138 138 ARG CB C 13 29.412 0.05 . 1 . . 322 . . 138 ARG CB . 50260 1 488 . 1 . 1 138 138 ARG CG C 13 27.206 . . 1 . . 323 . . 138 ARG CG . 50260 1 489 . 1 . 1 138 138 ARG CD C 13 43.307 . . 1 . . 324 . . 138 ARG CD . 50260 1 490 . 1 . 1 138 138 ARG N N 15 122.854 0.001 . 1 . . 202 . . 138 ARG N . 50260 1 491 . 1 . 1 139 139 PHE H H 1 7.816 0.003 . 1 . . 11 . . 139 PHE H . 50260 1 492 . 1 . 1 139 139 PHE CA C 13 61.534 0.045 . 1 . . 319 . . 139 PHE CA . 50260 1 493 . 1 . 1 139 139 PHE CB C 13 39.396 0.006 . 1 . . 320 . . 139 PHE CB . 50260 1 494 . 1 . 1 139 139 PHE N N 15 122.165 0.001 . 1 . . 167 . . 139 PHE N . 50260 1 495 . 1 . 1 140 140 ALA H H 1 8.719 0.001 . 1 . . 72 . . 140 ALA H . 50260 1 496 . 1 . 1 140 140 ALA CA C 13 55.672 0.024 . 1 . . 317 . . 140 ALA CA . 50260 1 497 . 1 . 1 140 140 ALA CB C 13 18.127 0.017 . 1 . . 318 . . 140 ALA CB . 50260 1 498 . 1 . 1 140 140 ALA N N 15 122.408 0.011 . 1 . . 213 . . 140 ALA N . 50260 1 499 . 1 . 1 141 141 GLN H H 1 8.038 0.001 . 1 . . 74 . . 141 GLN H . 50260 1 500 . 1 . 1 141 141 GLN CA C 13 59.127 0.006 . 1 . . 314 . . 141 GLN CA . 50260 1 501 . 1 . 1 141 141 GLN CB C 13 28.448 0.023 . 1 . . 315 . . 141 GLN CB . 50260 1 502 . 1 . 1 141 141 GLN CG C 13 33.802 . . 1 . . 316 . . 141 GLN CG . 50260 1 503 . 1 . 1 141 141 GLN N N 15 118.518 0.001 . 1 . . 254 . . 141 GLN N . 50260 1 504 . 1 . 1 142 142 GLU H H 1 8.301 0.003 . 1 . . 62 . . 142 GLU H . 50260 1 505 . 1 . 1 142 142 GLU CA C 13 58.490 0.01 . 1 . . 311 . . 142 GLU CA . 50260 1 506 . 1 . 1 142 142 GLU CB C 13 29.465 0.03 . 1 . . 312 . . 142 GLU CB . 50260 1 507 . 1 . 1 142 142 GLU CG C 13 36.614 . . 1 . . 313 . . 142 GLU CG . 50260 1 508 . 1 . 1 142 142 GLU N N 15 118.794 0.005 . 1 . . 166 . . 142 GLU N . 50260 1 509 . 1 . 1 143 143 ASN H H 1 7.108 0.004 . 1 . . 309 . . 143 ASN H . 50260 1 510 . 1 . 1 143 143 ASN CA C 13 53.484 0.016 . 1 . . 307 . . 143 ASN CA . 50260 1 511 . 1 . 1 143 143 ASN CB C 13 39.732 0.005 . 1 . . 308 . . 143 ASN CB . 50260 1 512 . 1 . 1 143 143 ASN N N 15 114.065 0.008 . 1 . . 310 . . 143 ASN N . 50260 1 513 . 1 . 1 144 144 GLU H H 1 7.580 0.001 . 1 . . 13 . . 144 GLU H . 50260 1 514 . 1 . 1 144 144 GLU CA C 13 57.449 0.066 . 1 . . 304 . . 144 GLU CA . 50260 1 515 . 1 . 1 144 144 GLU CB C 13 26.889 0.001 . 1 . . 305 . . 144 GLU CB . 50260 1 516 . 1 . 1 144 144 GLU CG C 13 36.981 . . 1 . . 306 . . 144 GLU CG . 50260 1 517 . 1 . 1 144 144 GLU N N 15 116.107 0.008 . 1 . . 239 . . 144 GLU N . 50260 1 518 . 1 . 1 145 145 LEU H H 1 8.548 0.002 . 1 . . 44 . . 145 LEU H . 50260 1 519 . 1 . 1 145 145 LEU CA C 13 52.848 0.031 . 1 . . 302 . . 145 LEU CA . 50260 1 520 . 1 . 1 145 145 LEU CB C 13 43.427 0.055 . 1 . . 303 . . 145 LEU CB . 50260 1 521 . 1 . 1 145 145 LEU CG C 13 26.849 . . 1 . . 97 . . 145 LEU CG . 50260 1 522 . 1 . 1 145 145 LEU CD1 C 13 26.849 . . 1 . . 99 . . 145 LEU CD1 . 50260 1 523 . 1 . 1 145 145 LEU CD2 C 13 26.849 . . 1 . . 98 . . 145 LEU CD2 . 50260 1 524 . 1 . 1 145 145 LEU N N 15 117.159 0.011 . 1 . . 212 . . 145 LEU N . 50260 1 525 . 1 . 1 146 146 MET H H 1 7.321 0.002 . 1 . . 67 . . 146 MET H . 50260 1 526 . 1 . 1 146 146 MET CA C 13 56.385 0.125 . 1 . . 299 . . 146 MET CA . 50260 1 527 . 1 . 1 146 146 MET CB C 13 35.128 0.071 . 1 . . 300 . . 146 MET CB . 50260 1 528 . 1 . 1 146 146 MET CG C 13 32.716 . . 1 . . 301 . . 146 MET CG . 50260 1 529 . 1 . 1 146 146 MET N N 15 120.834 0.001 . 1 . . 235 . . 146 MET N . 50260 1 530 . 1 . 1 147 147 PHE H H 1 8.416 0.001 . 1 . . 14 . . 147 PHE H . 50260 1 531 . 1 . 1 147 147 PHE CA C 13 56.332 0.041 . 1 . . 297 . . 147 PHE CA . 50260 1 532 . 1 . 1 147 147 PHE CB C 13 42.726 0.031 . 1 . . 298 . . 147 PHE CB . 50260 1 533 . 1 . 1 147 147 PHE N N 15 122.037 0.032 . 1 . . 247 . . 147 PHE N . 50260 1 534 . 1 . 1 148 148 LEU H H 1 8.503 0.002 . 1 . . 40 . . 148 LEU H . 50260 1 535 . 1 . 1 148 148 LEU CA C 13 54.142 0.014 . 1 . . 293 . . 148 LEU CA . 50260 1 536 . 1 . 1 148 148 LEU CB C 13 46.895 0.026 . 1 . . 294 . . 148 LEU CB . 50260 1 537 . 1 . 1 148 148 LEU CG C 13 26.027 . . 1 . . 295 . . 148 LEU CG . 50260 1 538 . 1 . 1 148 148 LEU CD1 C 13 26.027 . . 1 . . 96 . . 148 LEU CD1 . 50260 1 539 . 1 . 1 148 148 LEU CD2 C 13 26.027 . . 1 . . 296 . . 148 LEU CD2 . 50260 1 540 . 1 . 1 148 148 LEU N N 15 129.841 0.002 . 1 . . 170 . . 148 LEU N . 50260 1 541 . 1 . 1 149 149 GLU H H 1 8.067 0.001 . 1 . . 25 . . 149 GLU H . 50260 1 542 . 1 . 1 149 149 GLU CA C 13 55.371 0.03 . 1 . . 291 . . 149 GLU CA . 50260 1 543 . 1 . 1 149 149 GLU CB C 13 31.330 0.032 . 1 . . 292 . . 149 GLU CB . 50260 1 544 . 1 . 1 149 149 GLU CG C 13 39.003 . . 1 . . 95 . . 149 GLU CG . 50260 1 545 . 1 . 1 149 149 GLU N N 15 116.872 0.0 . 1 . . 193 . . 149 GLU N . 50260 1 546 . 1 . 1 150 150 THR H H 1 8.785 0.001 . 1 . . 27 . . 150 THR H . 50260 1 547 . 1 . 1 150 150 THR CA C 13 59.676 0.013 . 1 . . 289 . . 150 THR CA . 50260 1 548 . 1 . 1 150 150 THR CB C 13 73.372 0.057 . 1 . . 290 . . 150 THR CB . 50260 1 549 . 1 . 1 150 150 THR CG2 C 13 20.651 . . 1 . . 94 . . 150 THR CG2 . 50260 1 550 . 1 . 1 150 150 THR N N 15 111.476 0.002 . 1 . . 220 . . 150 THR N . 50260 1 551 . 1 . 1 151 151 SER H H 1 8.200 0.002 . 1 . . 43 . . 151 SER H . 50260 1 552 . 1 . 1 151 151 SER CA C 13 57.552 0.1 . 1 . . 287 . . 151 SER CA . 50260 1 553 . 1 . 1 151 151 SER CB C 13 65.050 0.051 . 1 . . 288 . . 151 SER CB . 50260 1 554 . 1 . 1 151 151 SER N N 15 111.584 0.003 . 1 . . 243 . . 151 SER N . 50260 1 555 . 1 . 1 152 152 ALA H H 1 9.157 0.002 . 1 . . 41 . . 152 ALA H . 50260 1 556 . 1 . 1 152 152 ALA CA C 13 54.703 0.038 . 1 . . 285 . . 152 ALA CA . 50260 1 557 . 1 . 1 152 152 ALA CB C 13 18.796 0.032 . 1 . . 286 . . 152 ALA CB . 50260 1 558 . 1 . 1 152 152 ALA N N 15 133.185 0.001 . 1 . . 221 . . 152 ALA N . 50260 1 559 . 1 . 1 153 153 LEU H H 1 7.110 0.002 . 1 . . 60 . . 153 LEU H . 50260 1 560 . 1 . 1 153 153 LEU CA C 13 57.711 0.008 . 1 . . 266 . . 153 LEU CA . 50260 1 561 . 1 . 1 153 153 LEU CB C 13 43.161 0.027 . 1 . . 267 . . 153 LEU CB . 50260 1 562 . 1 . 1 153 153 LEU CG C 13 24.584 . . 1 . . 93 . . 153 LEU CG . 50260 1 563 . 1 . 1 153 153 LEU CD1 C 13 24.584 . . 1 . . 92 . . 153 LEU CD1 . 50260 1 564 . 1 . 1 153 153 LEU CD2 C 13 24.584 . . 1 . . 91 . . 153 LEU CD2 . 50260 1 565 . 1 . 1 153 153 LEU N N 15 117.313 0.002 . 1 . . 250 . . 153 LEU N . 50260 1 566 . 1 . 1 154 154 THR H H 1 7.977 0.002 . 1 . . 42 . . 154 THR H . 50260 1 567 . 1 . 1 154 154 THR CA C 13 61.686 0.069 . 1 . . 264 . . 154 THR CA . 50260 1 568 . 1 . 1 154 154 THR CB C 13 69.873 0.083 . 1 . . 265 . . 154 THR CB . 50260 1 569 . 1 . 1 154 154 THR CG2 C 13 21.554 . . 1 . . 284 . . 154 THR CG2 . 50260 1 570 . 1 . 1 154 154 THR N N 15 106.684 0.007 . 1 . . 218 . . 154 THR N . 50260 1 571 . 1 . 1 155 155 GLY H H 1 8.006 0.002 . 1 . . 5 . . 155 GLY H . 50260 1 572 . 1 . 1 155 155 GLY CA C 13 45.085 0.019 . 1 . . 283 . . 155 GLY CA . 50260 1 573 . 1 . 1 155 155 GLY N N 15 110.546 0.002 . 1 . . 223 . . 155 GLY N . 50260 1 574 . 1 . 1 156 156 GLU H H 1 7.955 0.002 . 1 . . 54 . . 156 GLU H . 50260 1 575 . 1 . 1 156 156 GLU CA C 13 58.997 0.063 . 1 . . 448 . . 156 GLU CA . 50260 1 576 . 1 . 1 156 156 GLU CB C 13 29.457 0.028 . 1 . . 449 . . 156 GLU CB . 50260 1 577 . 1 . 1 156 156 GLU CG C 13 35.478 . . 1 . . 450 . . 156 GLU CG . 50260 1 578 . 1 . 1 156 156 GLU N N 15 124.958 0.008 . 1 . . 171 . . 156 GLU N . 50260 1 579 . 1 . 1 157 157 ASP H H 1 9.005 0.004 . 1 . . 18 . . 157 ASP H . 50260 1 580 . 1 . 1 157 157 ASP CA C 13 54.750 0.04 . 1 . . 446 . . 157 ASP CA . 50260 1 581 . 1 . 1 157 157 ASP CB C 13 37.496 0.024 . 1 . . 447 . . 157 ASP CB . 50260 1 582 . 1 . 1 157 157 ASP N N 15 119.618 0.005 . 1 . . 174 . . 157 ASP N . 50260 1 583 . 1 . 1 158 158 VAL H H 1 7.658 0.002 . 1 . . 50 . . 158 VAL H . 50260 1 584 . 1 . 1 158 158 VAL CA C 13 68.463 0.002 . 1 . . 444 . . 158 VAL CA . 50260 1 585 . 1 . 1 158 158 VAL CB C 13 30.585 0.041 . 1 . . 445 . . 158 VAL CB . 50260 1 586 . 1 . 1 158 158 VAL CG1 C 13 22.020 . . 1 . . 90 . . 158 VAL CG1 . 50260 1 587 . 1 . 1 158 158 VAL CG2 C 13 22.020 . . 1 . . 89 . . 158 VAL CG2 . 50260 1 588 . 1 . 1 158 158 VAL N N 15 120.744 0.011 . 1 . . 169 . . 158 VAL N . 50260 1 589 . 1 . 1 159 159 GLU H H 1 8.654 0.003 . 1 . . 39 . . 159 GLU H . 50260 1 590 . 1 . 1 159 159 GLU CA C 13 60.449 0.04 . 1 . . 441 . . 159 GLU CA . 50260 1 591 . 1 . 1 159 159 GLU CB C 13 29.329 0.001 . 1 . . 442 . . 159 GLU CB . 50260 1 592 . 1 . 1 159 159 GLU CG C 13 36.579 . . 1 . . 443 . . 159 GLU CG . 50260 1 593 . 1 . 1 159 159 GLU N N 15 118.905 0.071 . 1 . . 237 . . 159 GLU N . 50260 1 594 . 1 . 1 160 160 GLU H H 1 8.493 0.001 . 1 . . 63 . . 160 GLU H . 50260 1 595 . 1 . 1 160 160 GLU CA C 13 59.421 0.014 . 1 . . 438 . . 160 GLU CA . 50260 1 596 . 1 . 1 160 160 GLU CB C 13 28.766 0.014 . 1 . . 439 . . 160 GLU CB . 50260 1 597 . 1 . 1 160 160 GLU CG C 13 36.305 . . 1 . . 440 . . 160 GLU CG . 50260 1 598 . 1 . 1 160 160 GLU N N 15 116.547 0.003 . 1 . . 179 . . 160 GLU N . 50260 1 599 . 1 . 1 161 161 ALA H H 1 7.682 0.001 . 1 . . 61 . . 161 ALA H . 50260 1 600 . 1 . 1 161 161 ALA CA C 13 55.658 0.006 . 1 . . 436 . . 161 ALA CA . 50260 1 601 . 1 . 1 161 161 ALA CB C 13 17.828 0.005 . 1 . . 437 . . 161 ALA CB . 50260 1 602 . 1 . 1 161 161 ALA N N 15 121.148 0.002 . 1 . . 214 . . 161 ALA N . 50260 1 603 . 1 . 1 162 162 PHE H H 1 6.899 0.005 . 1 . . 20 . . 162 PHE H . 50260 1 604 . 1 . 1 162 162 PHE CA C 13 62.753 0.103 . 1 . . 451 . . 162 PHE CA . 50260 1 605 . 1 . 1 162 162 PHE CB C 13 40.160 0.054 . 1 . . 452 . . 162 PHE CB . 50260 1 606 . 1 . 1 162 162 PHE N N 15 113.012 0.0 . 1 . . 199 . . 162 PHE N . 50260 1 607 . 1 . 1 163 163 VAL H H 1 8.659 0.006 . 1 . . 55 . . 163 VAL H . 50260 1 608 . 1 . 1 163 163 VAL CA C 13 67.247 0.006 . 1 . . 453 . . 163 VAL CA . 50260 1 609 . 1 . 1 163 163 VAL CB C 13 31.865 0.033 . 1 . . 454 . . 163 VAL CB . 50260 1 610 . 1 . 1 163 163 VAL CG1 C 13 21.579 . . 1 . . 88 . . 163 VAL CG1 . 50260 1 611 . 1 . 1 163 163 VAL CG2 C 13 21.579 . . 1 . . 87 . . 163 VAL CG2 . 50260 1 612 . 1 . 1 163 163 VAL N N 15 119.048 0.071 . 1 . . 180 . . 163 VAL N . 50260 1 613 . 1 . 1 164 164 GLN H H 1 9.186 0.002 . 1 . . 12 . . 164 GLN H . 50260 1 614 . 1 . 1 164 164 GLN CA C 13 59.410 0.038 . 1 . . 455 . . 164 GLN CA . 50260 1 615 . 1 . 1 164 164 GLN CB C 13 27.476 0.071 . 1 . . 456 . . 164 GLN CB . 50260 1 616 . 1 . 1 164 164 GLN CG C 13 34.444 . . 1 . . 461 . . 164 GLN CG . 50260 1 617 . 1 . 1 164 164 GLN N N 15 118.265 0.002 . 1 . . 173 . . 164 GLN N . 50260 1 618 . 1 . 1 165 165 CYS H H 1 7.319 0.002 . 1 . . 458 . . 165 CYS H . 50260 1 619 . 1 . 1 165 165 CYS CA C 13 63.188 0.027 . 1 . . 459 . . 165 CYS CA . 50260 1 620 . 1 . 1 165 165 CYS CB C 13 26.650 0.067 . 1 . . 460 . . 165 CYS CB . 50260 1 621 . 1 . 1 165 165 CYS N N 15 118.152 0.0 . 1 . . 457 . . 165 CYS N . 50260 1 622 . 1 . 1 166 166 ALA H H 1 8.203 0.001 . 1 . . 462 . . 166 ALA H . 50260 1 623 . 1 . 1 166 166 ALA CA C 13 55.737 0.059 . 1 . . 464 . . 166 ALA CA . 50260 1 624 . 1 . 1 166 166 ALA CB C 13 18.552 0.061 . 1 . . 465 . . 166 ALA CB . 50260 1 625 . 1 . 1 166 166 ALA N N 15 118.803 0.009 . 1 . . 463 . . 166 ALA N . 50260 1 626 . 1 . 1 167 167 ARG H H 1 9.091 0.004 . 1 . . 23 . . 167 ARG H . 50260 1 627 . 1 . 1 167 167 ARG CA C 13 60.007 0.031 . 1 . . 466 . . 167 ARG CA . 50260 1 628 . 1 . 1 167 167 ARG CB C 13 30.468 0.02 . 1 . . 467 . . 167 ARG CB . 50260 1 629 . 1 . 1 167 167 ARG CG C 13 27.866 . . 1 . . 86 . . 167 ARG CG . 50260 1 630 . 1 . 1 167 167 ARG CD C 13 43.751 . . 1 . . 85 . . 167 ARG CD . 50260 1 631 . 1 . 1 167 167 ARG N N 15 117.151 0.11 . 1 . . 165 . . 167 ARG N . 50260 1 632 . 1 . 1 168 168 LYS H H 1 7.575 0.002 . 1 . . 46 . . 168 LYS H . 50260 1 633 . 1 . 1 168 168 LYS CA C 13 58.567 0.025 . 1 . . 468 . . 168 LYS CA . 50260 1 634 . 1 . 1 168 168 LYS CB C 13 31.573 0.011 . 1 . . 469 . . 168 LYS CB . 50260 1 635 . 1 . 1 168 168 LYS CG C 13 24.891 . . 1 . . 474 . . 168 LYS CG . 50260 1 636 . 1 . 1 168 168 LYS CD C 13 25.360 . . 1 . . 473 . . 168 LYS CD . 50260 1 637 . 1 . 1 168 168 LYS CE C 13 41.091 . . 1 . . 472 . . 168 LYS CE . 50260 1 638 . 1 . 1 168 168 LYS N N 15 119.036 0.002 . 1 . . 236 . . 168 LYS N . 50260 1 639 . 1 . 1 169 169 ILE H H 1 7.791 0.003 . 1 . . 38 . . 169 ILE H . 50260 1 640 . 1 . 1 169 169 ILE CA C 13 65.889 0.127 . 1 . . 470 . . 169 ILE CA . 50260 1 641 . 1 . 1 169 169 ILE CB C 13 38.411 0.054 . 1 . . 471 . . 169 ILE CB . 50260 1 642 . 1 . 1 169 169 ILE CG1 C 13 31.955 . . 1 . . 84 . . 169 ILE CG1 . 50260 1 643 . 1 . 1 169 169 ILE CG2 C 13 18.219 . . 1 . . 83 . . 169 ILE CG2 . 50260 1 644 . 1 . 1 169 169 ILE N N 15 119.822 0.002 . 1 . . 178 . . 169 ILE N . 50260 1 645 . 1 . 1 170 170 LEU H H 1 8.049 0.031 . 1 . . 720 . . 170 LEU H . 50260 1 646 . 1 . 1 170 170 LEU CA C 13 57.900 0.027 . 1 . . 279 . . 170 LEU CA . 50260 1 647 . 1 . 1 170 170 LEU CB C 13 41.611 0.026 . 1 . . 280 . . 170 LEU CB . 50260 1 648 . 1 . 1 170 170 LEU CG C 13 25.050 . . 1 . . 282 . . 170 LEU CG . 50260 1 649 . 1 . 1 170 170 LEU CD1 C 13 23.673 . . 1 . . 281 . . 170 LEU CD1 . 50260 1 650 . 1 . 1 170 170 LEU CD2 C 13 23.673 . . 1 . . 82 . . 170 LEU CD2 . 50260 1 651 . 1 . 1 170 170 LEU N N 15 118.703 0.213 . 1 . . 721 . . 170 LEU N . 50260 1 652 . 1 . 1 171 171 ASN H H 1 7.978 0.003 . 1 . . 53 . . 171 ASN H . 50260 1 653 . 1 . 1 171 171 ASN CA C 13 55.353 0.015 . 1 . . 277 . . 171 ASN CA . 50260 1 654 . 1 . 1 171 171 ASN CB C 13 39.083 0.015 . 1 . . 278 . . 171 ASN CB . 50260 1 655 . 1 . 1 171 171 ASN N N 15 116.648 0.01 . 1 . . 210 . . 171 ASN N . 50260 1 656 . 1 . 1 172 172 LYS H H 1 7.993 0.002 . 1 . . 6 . . 172 LYS H . 50260 1 657 . 1 . 1 172 172 LYS CA C 13 57.846 0.021 . 1 . . 275 . . 172 LYS CA . 50260 1 658 . 1 . 1 172 172 LYS CB C 13 32.812 0.02 . 1 . . 276 . . 172 LYS CB . 50260 1 659 . 1 . 1 172 172 LYS CG C 13 24.715 . . 1 . . 672 . . 172 LYS CG . 50260 1 660 . 1 . 1 172 172 LYS CD C 13 29.124 . . 1 . . 673 . . 172 LYS CD . 50260 1 661 . 1 . 1 172 172 LYS CE C 13 41.793 . . 1 . . 81 . . 172 LYS CE . 50260 1 662 . 1 . 1 172 172 LYS N N 15 118.405 0.018 . 1 . . 172 . . 172 LYS N . 50260 1 663 . 1 . 1 173 173 HIS H H 1 7.921 0.001 . 1 . . 257 . . 173 HIS H . 50260 1 664 . 1 . 1 173 173 HIS N N 15 116.583 0.0 . 1 . . 258 . . 173 HIS N . 50260 1 665 . 1 . 1 174 174 HIS H H 1 7.800 0.006 . 1 . . 3 . . 174 HIS H . 50260 1 666 . 1 . 1 174 174 HIS CA C 13 57.528 . . 1 . . 273 . . 174 HIS CA . 50260 1 667 . 1 . 1 174 174 HIS N N 15 125.654 0.011 . 1 . . 219 . . 174 HIS N . 50260 1 668 . 2 . 2 1 1 GDP N1 N 15 110.544 . . 1 . . 722 . . 1 GDP N1 . 50260 1 669 . 2 . 2 1 1 GDP HN1 H 1 12.802 . . 1 . . 723 . . 1 GDP HN1 . 50260 1 stop_ save_