data_51380 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51380 _Entry.Title ; 1H, 13C and 15N Backbone Chemical Shift Assignments of GTP-bound Rab3a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-23 _Entry.Accession_date 2022-03-23 _Entry.Last_release_date 2022-03-24 _Entry.Original_release_date 2022-03-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Guohua Lv . . . . 51380 2 'Myung Soo' Ko . . . . 51380 3 Tapojyoti Das . . . . 51380 4 David Eliezer . . . . 51380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 496 51380 '15N chemical shifts' 164 51380 '1H chemical shifts' 164 51380 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 . . 2022-09-09 2022-03-23 update BMRB 'update entry citation' 51380 1 . . 2022-07-12 2022-03-23 original author 'original release' 51380 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51380 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35809645 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular and Functional Interactions of Alpha-Synuclein with Rab3a ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 102239 _Citation.Page_last 102239 _Citation.Year 2022 _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 Guohua Lv . . . . 51380 1 2 'Myung Soo' Ko . . . . 51380 1 3 Tapojyoti Das . . . . 51380 1 4 David Eliezer . . . . 51380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51380 _Assembly.ID 1 _Assembly.Name Rab3a_15-186 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Rab3a_15-186 1 $entity_1 . . yes native no no . . . 51380 1 2 GTP 2 $entity_GTP . . no native no no . . . 51380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51380 _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 ; SDQNFDYMFKILIIGNSSVG KTSFLFRYADDSFTPAFVST VGIDFKVKTIYRNDKRIKLQ IWDTAGLERYRTITTAYYRG AMGFILMYDITNEESFNAVQ DWSTQIKTYSWDNAQVLLVG NKADMEDERVVSSERGRQLA DHLGFEFFEASAKDNINVKQ TFERLVDVIAEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 172 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'We used a N-terminally 6-His-tagged construct encompassing the GTPase domain of Rab3a (residues 15-186).' _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 15 SER . 51380 1 2 16 ASP . 51380 1 3 17 GLN . 51380 1 4 18 ASN . 51380 1 5 19 PHE . 51380 1 6 20 ASP . 51380 1 7 21 TYR . 51380 1 8 22 MET . 51380 1 9 23 PHE . 51380 1 10 24 LYS . 51380 1 11 25 ILE . 51380 1 12 26 LEU . 51380 1 13 27 ILE . 51380 1 14 28 ILE . 51380 1 15 29 GLY . 51380 1 16 30 ASN . 51380 1 17 31 SER . 51380 1 18 32 SER . 51380 1 19 33 VAL . 51380 1 20 34 GLY . 51380 1 21 35 LYS . 51380 1 22 36 THR . 51380 1 23 37 SER . 51380 1 24 38 PHE . 51380 1 25 39 LEU . 51380 1 26 40 PHE . 51380 1 27 41 ARG . 51380 1 28 42 TYR . 51380 1 29 43 ALA . 51380 1 30 44 ASP . 51380 1 31 45 ASP . 51380 1 32 46 SER . 51380 1 33 47 PHE . 51380 1 34 48 THR . 51380 1 35 49 PRO . 51380 1 36 50 ALA . 51380 1 37 51 PHE . 51380 1 38 52 VAL . 51380 1 39 53 SER . 51380 1 40 54 THR . 51380 1 41 55 VAL . 51380 1 42 56 GLY . 51380 1 43 57 ILE . 51380 1 44 58 ASP . 51380 1 45 59 PHE . 51380 1 46 60 LYS . 51380 1 47 61 VAL . 51380 1 48 62 LYS . 51380 1 49 63 THR . 51380 1 50 64 ILE . 51380 1 51 65 TYR . 51380 1 52 66 ARG . 51380 1 53 67 ASN . 51380 1 54 68 ASP . 51380 1 55 69 LYS . 51380 1 56 70 ARG . 51380 1 57 71 ILE . 51380 1 58 72 LYS . 51380 1 59 73 LEU . 51380 1 60 74 GLN . 51380 1 61 75 ILE . 51380 1 62 76 TRP . 51380 1 63 77 ASP . 51380 1 64 78 THR . 51380 1 65 79 ALA . 51380 1 66 80 GLY . 51380 1 67 81 LEU . 51380 1 68 82 GLU . 51380 1 69 83 ARG . 51380 1 70 84 TYR . 51380 1 71 85 ARG . 51380 1 72 86 THR . 51380 1 73 87 ILE . 51380 1 74 88 THR . 51380 1 75 89 THR . 51380 1 76 90 ALA . 51380 1 77 91 TYR . 51380 1 78 92 TYR . 51380 1 79 93 ARG . 51380 1 80 94 GLY . 51380 1 81 95 ALA . 51380 1 82 96 MET . 51380 1 83 97 GLY . 51380 1 84 98 PHE . 51380 1 85 99 ILE . 51380 1 86 100 LEU . 51380 1 87 101 MET . 51380 1 88 102 TYR . 51380 1 89 103 ASP . 51380 1 90 104 ILE . 51380 1 91 105 THR . 51380 1 92 106 ASN . 51380 1 93 107 GLU . 51380 1 94 108 GLU . 51380 1 95 109 SER . 51380 1 96 110 PHE . 51380 1 97 111 ASN . 51380 1 98 112 ALA . 51380 1 99 113 VAL . 51380 1 100 114 GLN . 51380 1 101 115 ASP . 51380 1 102 116 TRP . 51380 1 103 117 SER . 51380 1 104 118 THR . 51380 1 105 119 GLN . 51380 1 106 120 ILE . 51380 1 107 121 LYS . 51380 1 108 122 THR . 51380 1 109 123 TYR . 51380 1 110 124 SER . 51380 1 111 125 TRP . 51380 1 112 126 ASP . 51380 1 113 127 ASN . 51380 1 114 128 ALA . 51380 1 115 129 GLN . 51380 1 116 130 VAL . 51380 1 117 131 LEU . 51380 1 118 132 LEU . 51380 1 119 133 VAL . 51380 1 120 134 GLY . 51380 1 121 135 ASN . 51380 1 122 136 LYS . 51380 1 123 137 ALA . 51380 1 124 138 ASP . 51380 1 125 139 MET . 51380 1 126 140 GLU . 51380 1 127 141 ASP . 51380 1 128 142 GLU . 51380 1 129 143 ARG . 51380 1 130 144 VAL . 51380 1 131 145 VAL . 51380 1 132 146 SER . 51380 1 133 147 SER . 51380 1 134 148 GLU . 51380 1 135 149 ARG . 51380 1 136 150 GLY . 51380 1 137 151 ARG . 51380 1 138 152 GLN . 51380 1 139 153 LEU . 51380 1 140 154 ALA . 51380 1 141 155 ASP . 51380 1 142 156 HIS . 51380 1 143 157 LEU . 51380 1 144 158 GLY . 51380 1 145 159 PHE . 51380 1 146 160 GLU . 51380 1 147 161 PHE . 51380 1 148 162 PHE . 51380 1 149 163 GLU . 51380 1 150 164 ALA . 51380 1 151 165 SER . 51380 1 152 166 ALA . 51380 1 153 167 LYS . 51380 1 154 168 ASP . 51380 1 155 169 ASN . 51380 1 156 170 ILE . 51380 1 157 171 ASN . 51380 1 158 172 VAL . 51380 1 159 173 LYS . 51380 1 160 174 GLN . 51380 1 161 175 THR . 51380 1 162 176 PHE . 51380 1 163 177 GLU . 51380 1 164 178 ARG . 51380 1 165 179 LEU . 51380 1 166 180 VAL . 51380 1 167 181 ASP . 51380 1 168 182 VAL . 51380 1 169 183 ILE . 51380 1 170 184 ALA . 51380 1 171 185 GLU . 51380 1 172 186 LYS . 51380 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 . SER 1 1 51380 1 . ASP 2 2 51380 1 . GLN 3 3 51380 1 . ASN 4 4 51380 1 . PHE 5 5 51380 1 . ASP 6 6 51380 1 . TYR 7 7 51380 1 . MET 8 8 51380 1 . PHE 9 9 51380 1 . LYS 10 10 51380 1 . ILE 11 11 51380 1 . LEU 12 12 51380 1 . ILE 13 13 51380 1 . ILE 14 14 51380 1 . GLY 15 15 51380 1 . ASN 16 16 51380 1 . SER 17 17 51380 1 . SER 18 18 51380 1 . VAL 19 19 51380 1 . GLY 20 20 51380 1 . LYS 21 21 51380 1 . THR 22 22 51380 1 . SER 23 23 51380 1 . PHE 24 24 51380 1 . LEU 25 25 51380 1 . PHE 26 26 51380 1 . ARG 27 27 51380 1 . TYR 28 28 51380 1 . ALA 29 29 51380 1 . ASP 30 30 51380 1 . ASP 31 31 51380 1 . SER 32 32 51380 1 . PHE 33 33 51380 1 . THR 34 34 51380 1 . PRO 35 35 51380 1 . ALA 36 36 51380 1 . PHE 37 37 51380 1 . VAL 38 38 51380 1 . SER 39 39 51380 1 . THR 40 40 51380 1 . VAL 41 41 51380 1 . GLY 42 42 51380 1 . ILE 43 43 51380 1 . ASP 44 44 51380 1 . PHE 45 45 51380 1 . LYS 46 46 51380 1 . VAL 47 47 51380 1 . LYS 48 48 51380 1 . THR 49 49 51380 1 . ILE 50 50 51380 1 . TYR 51 51 51380 1 . ARG 52 52 51380 1 . ASN 53 53 51380 1 . ASP 54 54 51380 1 . LYS 55 55 51380 1 . ARG 56 56 51380 1 . ILE 57 57 51380 1 . LYS 58 58 51380 1 . LEU 59 59 51380 1 . GLN 60 60 51380 1 . ILE 61 61 51380 1 . TRP 62 62 51380 1 . ASP 63 63 51380 1 . THR 64 64 51380 1 . ALA 65 65 51380 1 . GLY 66 66 51380 1 . LEU 67 67 51380 1 . GLU 68 68 51380 1 . ARG 69 69 51380 1 . TYR 70 70 51380 1 . ARG 71 71 51380 1 . THR 72 72 51380 1 . ILE 73 73 51380 1 . THR 74 74 51380 1 . THR 75 75 51380 1 . ALA 76 76 51380 1 . TYR 77 77 51380 1 . TYR 78 78 51380 1 . ARG 79 79 51380 1 . GLY 80 80 51380 1 . ALA 81 81 51380 1 . MET 82 82 51380 1 . GLY 83 83 51380 1 . PHE 84 84 51380 1 . ILE 85 85 51380 1 . LEU 86 86 51380 1 . MET 87 87 51380 1 . TYR 88 88 51380 1 . ASP 89 89 51380 1 . ILE 90 90 51380 1 . THR 91 91 51380 1 . ASN 92 92 51380 1 . GLU 93 93 51380 1 . GLU 94 94 51380 1 . SER 95 95 51380 1 . PHE 96 96 51380 1 . ASN 97 97 51380 1 . ALA 98 98 51380 1 . VAL 99 99 51380 1 . GLN 100 100 51380 1 . ASP 101 101 51380 1 . TRP 102 102 51380 1 . SER 103 103 51380 1 . THR 104 104 51380 1 . GLN 105 105 51380 1 . ILE 106 106 51380 1 . LYS 107 107 51380 1 . THR 108 108 51380 1 . TYR 109 109 51380 1 . SER 110 110 51380 1 . TRP 111 111 51380 1 . ASP 112 112 51380 1 . ASN 113 113 51380 1 . ALA 114 114 51380 1 . GLN 115 115 51380 1 . VAL 116 116 51380 1 . LEU 117 117 51380 1 . LEU 118 118 51380 1 . VAL 119 119 51380 1 . GLY 120 120 51380 1 . ASN 121 121 51380 1 . LYS 122 122 51380 1 . ALA 123 123 51380 1 . ASP 124 124 51380 1 . MET 125 125 51380 1 . GLU 126 126 51380 1 . ASP 127 127 51380 1 . GLU 128 128 51380 1 . ARG 129 129 51380 1 . VAL 130 130 51380 1 . VAL 131 131 51380 1 . SER 132 132 51380 1 . SER 133 133 51380 1 . GLU 134 134 51380 1 . ARG 135 135 51380 1 . GLY 136 136 51380 1 . ARG 137 137 51380 1 . GLN 138 138 51380 1 . LEU 139 139 51380 1 . ALA 140 140 51380 1 . ASP 141 141 51380 1 . HIS 142 142 51380 1 . LEU 143 143 51380 1 . GLY 144 144 51380 1 . PHE 145 145 51380 1 . GLU 146 146 51380 1 . PHE 147 147 51380 1 . PHE 148 148 51380 1 . GLU 149 149 51380 1 . ALA 150 150 51380 1 . SER 151 151 51380 1 . ALA 152 152 51380 1 . LYS 153 153 51380 1 . ASP 154 154 51380 1 . ASN 155 155 51380 1 . ILE 156 156 51380 1 . ASN 157 157 51380 1 . VAL 158 158 51380 1 . LYS 159 159 51380 1 . GLN 160 160 51380 1 . THR 161 161 51380 1 . PHE 162 162 51380 1 . GLU 163 163 51380 1 . ARG 164 164 51380 1 . LEU 165 165 51380 1 . VAL 166 166 51380 1 . ASP 167 167 51380 1 . VAL 168 168 51380 1 . ILE 169 169 51380 1 . ALA 170 170 51380 1 . GLU 171 171 51380 1 . LYS 172 172 51380 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 51380 _Entity.ID 2 _Entity.BMRB_code GTP _Entity.Name entity_GTP _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 GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 523.180 _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'-TRIPHOSPHATE BMRB 51380 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 51380 2 GTP 'Three letter code' 51380 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 GTP $chem_comp_GTP 51380 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51380 _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 . . . . . . . . . . . . . 51380 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 51380 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET15b . . . 51380 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 51380 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _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 1QRA _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/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51380 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 51380 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 51380 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 51380 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 51380 GTP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 51380 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51380 GTP 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]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51380 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51380 GTP 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 PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 51380 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 51380 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 51380 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 51380 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 51380 GTP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 51380 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 51380 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 51380 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 51380 GTP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 51380 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 51380 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 51380 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 51380 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 51380 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 51380 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 51380 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 51380 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 51380 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 51380 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 51380 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 51380 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 51380 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 51380 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 51380 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 51380 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 51380 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 51380 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 51380 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 51380 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 51380 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 51380 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 51380 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 51380 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 51380 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 51380 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 51380 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 51380 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 51380 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 51380 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 51380 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 51380 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 51380 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 51380 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 51380 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 51380 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 51380 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 51380 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 51380 GTP 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 PG O1G N N 1 . 51380 GTP 2 . SING PG O2G N N 2 . 51380 GTP 3 . SING PG O3G N N 3 . 51380 GTP 4 . SING PG O3B N N 4 . 51380 GTP 5 . SING O2G HOG2 N N 5 . 51380 GTP 6 . SING O3G HOG3 N N 6 . 51380 GTP 7 . SING O3B PB N N 7 . 51380 GTP 8 . DOUB PB O1B N N 8 . 51380 GTP 9 . SING PB O2B N N 9 . 51380 GTP 10 . SING PB O3A N N 10 . 51380 GTP 11 . SING O2B HOB2 N N 11 . 51380 GTP 12 . SING O3A PA N N 12 . 51380 GTP 13 . DOUB PA O1A N N 13 . 51380 GTP 14 . SING PA O2A N N 14 . 51380 GTP 15 . SING PA O5' N N 15 . 51380 GTP 16 . SING O2A HOA2 N N 16 . 51380 GTP 17 . SING O5' C5' N N 17 . 51380 GTP 18 . SING C5' C4' N N 18 . 51380 GTP 19 . SING C5' H5' N N 19 . 51380 GTP 20 . SING C5' H5'' N N 20 . 51380 GTP 21 . SING C4' O4' N N 21 . 51380 GTP 22 . SING C4' C3' N N 22 . 51380 GTP 23 . SING C4' H4' N N 23 . 51380 GTP 24 . SING O4' C1' N N 24 . 51380 GTP 25 . SING C3' O3' N N 25 . 51380 GTP 26 . SING C3' C2' N N 26 . 51380 GTP 27 . SING C3' H3' N N 27 . 51380 GTP 28 . SING O3' HO3' N N 28 . 51380 GTP 29 . SING C2' O2' N N 29 . 51380 GTP 30 . SING C2' C1' N N 30 . 51380 GTP 31 . SING C2' H2' N N 31 . 51380 GTP 32 . SING O2' HO2' N N 32 . 51380 GTP 33 . SING C1' N9 N N 33 . 51380 GTP 34 . SING C1' H1' N N 34 . 51380 GTP 35 . SING N9 C8 Y N 35 . 51380 GTP 36 . SING N9 C4 Y N 36 . 51380 GTP 37 . DOUB C8 N7 Y N 37 . 51380 GTP 38 . SING C8 H8 N N 38 . 51380 GTP 39 . SING N7 C5 Y N 39 . 51380 GTP 40 . SING C5 C6 N N 40 . 51380 GTP 41 . DOUB C5 C4 Y N 41 . 51380 GTP 42 . DOUB C6 O6 N N 42 . 51380 GTP 43 . SING C6 N1 N N 43 . 51380 GTP 44 . SING N1 C2 N N 44 . 51380 GTP 45 . SING N1 HN1 N N 45 . 51380 GTP 46 . SING C2 N2 N N 46 . 51380 GTP 47 . DOUB C2 N3 N N 47 . 51380 GTP 48 . SING N2 HN21 N N 48 . 51380 GTP 49 . SING N2 HN22 N N 49 . 51380 GTP 50 . SING N3 C4 N N 50 . 51380 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51380 _Sample.ID 1 _Sample.Name 'GTP-bound Rab3a_15-186' _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 Rab3a_15-186 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 260 . . uM . . . . 51380 1 2 GTP 'natural abundance' . . . . . . 1 . . mM . . . . 51380 1 3 Tris 'natural abundance' . . . . . . 50 . . mM . . . . 51380 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51380 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 51380 1 6 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51380 1 7 NaN3 'natural abundance' . . . . . . 0.05 . . % . . . . 51380 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 51380 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'GTP-bound Rab3a_15-186' _Sample_condition_list.Details '50 mM Tris, 150 mM NaCl, 2 mM DTT, 10 mM MgCl2, 1 mM GTP, 0.05% NaN3' 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 pH 7.1 . pH 51380 1 temperature 283 . K 51380 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51380 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51380 1 'peak picking' . 51380 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51380 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51380 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51380 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51380 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51380 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51380 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51380 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51380 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51380 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51380 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51380 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51380 1 5 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51380 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51380 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51380 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 51380 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na 'methyl protons' . . . . ppm 0 na indirect 0.25144953 . . . . . 51380 1 H 1 na 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 51380 1 N 15 na 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 51380 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 51380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Rab3a _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 TROSY' . . . 51380 1 2 '3D HNCO' . . . 51380 1 3 '3D HNCA' . . . 51380 1 4 '3D HNCACB' . . . 51380 1 5 '3D HN(CO)CACB' . . . 51380 1 6 '3D HN(CA)CO' . . . 51380 1 7 '3D HN(CO)CA' . . . 51380 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 . . 51380 1 2 $software_2 . . 51380 1 3 $software_3 . . 51380 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 1 1 SER H H 1 8.075 . . . . . . . . 15 S H . 51380 1 2 . 1 . 1 1 1 SER C C 13 171.670 . . . . . . . . 15 S C . 51380 1 3 . 1 . 1 1 1 SER CA C 13 55.276 . . . . . . . . 15 S CA . 51380 1 4 . 1 . 1 1 1 SER CB C 13 60.306 . . . . . . . . 15 S CB . 51380 1 5 . 1 . 1 1 1 SER N N 15 115.931 . . . . . . . . 15 S N . 51380 1 6 . 1 . 1 2 2 ASP H H 1 8.213 . . . . . . . . 16 D H . 51380 1 7 . 1 . 1 2 2 ASP C C 13 173.367 . . . . . . . . 16 D C . 51380 1 8 . 1 . 1 2 2 ASP CA C 13 51.266 . . . . . . . . 16 D CA . 51380 1 9 . 1 . 1 2 2 ASP CB C 13 37.380 . . . . . . . . 16 D CB . 51380 1 10 . 1 . 1 2 2 ASP N N 15 122.315 . . . . . . . . 16 D N . 51380 1 11 . 1 . 1 3 3 GLN H H 1 7.998 . . . . . . . . 17 Q H . 51380 1 12 . 1 . 1 3 3 GLN C C 13 172.747 . . . . . . . . 17 Q C . 51380 1 13 . 1 . 1 3 3 GLN CA C 13 52.184 . . . . . . . . 17 Q CA . 51380 1 14 . 1 . 1 3 3 GLN CB C 13 25.405 . . . . . . . . 17 Q CB . 51380 1 15 . 1 . 1 3 3 GLN N N 15 119.853 . . . . . . . . 17 Q N . 51380 1 16 . 1 . 1 4 4 ASN H H 1 8.027 . . . . . . . . 18 N H . 51380 1 17 . 1 . 1 4 4 ASN C C 13 171.145 . . . . . . . . 18 N C . 51380 1 18 . 1 . 1 4 4 ASN CA C 13 49.843 . . . . . . . . 18 N CA . 51380 1 19 . 1 . 1 4 4 ASN CB C 13 35.101 . . . . . . . . 18 N CB . 51380 1 20 . 1 . 1 4 4 ASN N N 15 119.337 . . . . . . . . 18 N N . 51380 1 21 . 1 . 1 5 5 PHE H H 1 7.432 . . . . . . . . 19 F H . 51380 1 22 . 1 . 1 5 5 PHE C C 13 171.386 . . . . . . . . 19 F C . 51380 1 23 . 1 . 1 5 5 PHE CA C 13 50.313 . . . . . . . . 19 F CA . 51380 1 24 . 1 . 1 5 5 PHE CB C 13 36.151 . . . . . . . . 19 F CB . 51380 1 25 . 1 . 1 5 5 PHE N N 15 117.120 . . . . . . . . 19 F N . 51380 1 26 . 1 . 1 6 6 ASP H H 1 8.943 . . . . . . . . 20 D H . 51380 1 27 . 1 . 1 6 6 ASP C C 13 175.193 . . . . . . . . 20 D C . 51380 1 28 . 1 . 1 6 6 ASP CA C 13 53.341 . . . . . . . . 20 D CA . 51380 1 29 . 1 . 1 6 6 ASP CB C 13 39.675 . . . . . . . . 20 D CB . 51380 1 30 . 1 . 1 6 6 ASP N N 15 120.467 . . . . . . . . 20 D N . 51380 1 31 . 1 . 1 7 7 TYR H H 1 7.374 . . . . . . . . 21 Y H . 51380 1 32 . 1 . 1 7 7 TYR C C 13 170.751 . . . . . . . . 21 Y C . 51380 1 33 . 1 . 1 7 7 TYR CA C 13 52.593 . . . . . . . . 21 Y CA . 51380 1 34 . 1 . 1 7 7 TYR CB C 13 39.462 . . . . . . . . 21 Y CB . 51380 1 35 . 1 . 1 7 7 TYR N N 15 114.711 . . . . . . . . 21 Y N . 51380 1 36 . 1 . 1 8 8 MET H H 1 8.388 . . . . . . . . 22 M H . 51380 1 37 . 1 . 1 8 8 MET C C 13 172.247 . . . . . . . . 22 M C . 51380 1 38 . 1 . 1 8 8 MET CA C 13 51.178 . . . . . . . . 22 M CA . 51380 1 39 . 1 . 1 8 8 MET CB C 13 30.681 . . . . . . . . 22 M CB . 51380 1 40 . 1 . 1 8 8 MET N N 15 122.209 . . . . . . . . 22 M N . 51380 1 41 . 1 . 1 9 9 PHE H H 1 8.483 . . . . . . . . 23 F H . 51380 1 42 . 1 . 1 9 9 PHE C C 13 171.130 . . . . . . . . 23 F C . 51380 1 43 . 1 . 1 9 9 PHE CA C 13 49.731 . . . . . . . . 23 F CA . 51380 1 44 . 1 . 1 9 9 PHE CB C 13 37.270 . . . . . . . . 23 F CB . 51380 1 45 . 1 . 1 9 9 PHE N N 15 123.378 . . . . . . . . 23 F N . 51380 1 46 . 1 . 1 10 10 LYS H H 1 7.776 . . . . . . . . 24 K H . 51380 1 47 . 1 . 1 10 10 LYS C C 13 172.553 . . . . . . . . 24 K C . 51380 1 48 . 1 . 1 10 10 LYS CA C 13 52.579 . . . . . . . . 24 K CA . 51380 1 49 . 1 . 1 10 10 LYS CB C 13 30.249 . . . . . . . . 24 K CB . 51380 1 50 . 1 . 1 10 10 LYS N N 15 125.047 . . . . . . . . 24 K N . 51380 1 51 . 1 . 1 11 11 ILE H H 1 9.025 . . . . . . . . 25 I H . 51380 1 52 . 1 . 1 11 11 ILE C C 13 170.517 . . . . . . . . 25 I C . 51380 1 53 . 1 . 1 11 11 ILE CA C 13 55.189 . . . . . . . . 25 I CA . 51380 1 54 . 1 . 1 11 11 ILE CB C 13 38.467 . . . . . . . . 25 I CB . 51380 1 55 . 1 . 1 11 11 ILE N N 15 128.065 . . . . . . . . 25 I N . 51380 1 56 . 1 . 1 12 12 LEU H H 1 7.701 . . . . . . . . 26 L H . 51380 1 57 . 1 . 1 12 12 LEU C C 13 172.399 . . . . . . . . 26 L C . 51380 1 58 . 1 . 1 12 12 LEU CA C 13 50.843 . . . . . . . . 26 L CA . 51380 1 59 . 1 . 1 12 12 LEU CB C 13 42.594 . . . . . . . . 26 L CB . 51380 1 60 . 1 . 1 12 12 LEU N N 15 127.519 . . . . . . . . 26 L N . 51380 1 61 . 1 . 1 13 13 ILE H H 1 8.128 . . . . . . . . 27 I H . 51380 1 62 . 1 . 1 13 13 ILE C C 13 172.688 . . . . . . . . 27 I C . 51380 1 63 . 1 . 1 13 13 ILE CA C 13 57.233 . . . . . . . . 27 I CA . 51380 1 64 . 1 . 1 13 13 ILE CB C 13 35.056 . . . . . . . . 27 I CB . 51380 1 65 . 1 . 1 13 13 ILE N N 15 120.118 . . . . . . . . 27 I N . 51380 1 66 . 1 . 1 14 14 ILE H H 1 8.790 . . . . . . . . 28 I H . 51380 1 67 . 1 . 1 14 14 ILE C C 13 169.904 . . . . . . . . 28 I C . 51380 1 68 . 1 . 1 14 14 ILE CA C 13 56.214 . . . . . . . . 28 I CA . 51380 1 69 . 1 . 1 14 14 ILE CB C 13 38.028 . . . . . . . . 28 I CB . 51380 1 70 . 1 . 1 14 14 ILE N N 15 120.871 . . . . . . . . 28 I N . 51380 1 71 . 1 . 1 15 15 GLY H H 1 5.869 . . . . . . . . 29 G H . 51380 1 72 . 1 . 1 15 15 GLY C C 13 170.250 . . . . . . . . 29 G C . 51380 1 73 . 1 . 1 15 15 GLY CA C 13 39.394 . . . . . . . . 29 G CA . 51380 1 74 . 1 . 1 15 15 GLY N N 15 105.731 . . . . . . . . 29 G N . 51380 1 75 . 1 . 1 16 16 ASN H H 1 8.346 . . . . . . . . 30 N H . 51380 1 76 . 1 . 1 16 16 ASN C C 13 173.597 . . . . . . . . 30 N C . 51380 1 77 . 1 . 1 16 16 ASN CA C 13 50.938 . . . . . . . . 30 N CA . 51380 1 78 . 1 . 1 16 16 ASN CB C 13 34.726 . . . . . . . . 30 N CB . 51380 1 79 . 1 . 1 16 16 ASN N N 15 117.803 . . . . . . . . 30 N N . 51380 1 80 . 1 . 1 17 17 SER H H 1 9.113 . . . . . . . . 31 S H . 51380 1 81 . 1 . 1 17 17 SER C C 13 174.555 . . . . . . . . 31 S C . 51380 1 82 . 1 . 1 17 17 SER CA C 13 55.787 . . . . . . . . 31 S CA . 51380 1 83 . 1 . 1 17 17 SER CB C 13 59.462 . . . . . . . . 31 S CB . 51380 1 84 . 1 . 1 17 17 SER N N 15 113.432 . . . . . . . . 31 S N . 51380 1 85 . 1 . 1 18 18 SER H H 1 8.144 . . . . . . . . 32 S H . 51380 1 86 . 1 . 1 18 18 SER C C 13 171.097 . . . . . . . . 32 S C . 51380 1 87 . 1 . 1 18 18 SER CA C 13 57.963 . . . . . . . . 32 S CA . 51380 1 88 . 1 . 1 18 18 SER CB C 13 60.977 . . . . . . . . 32 S CB . 51380 1 89 . 1 . 1 18 18 SER N N 15 121.062 . . . . . . . . 32 S N . 51380 1 90 . 1 . 1 19 19 VAL C C 13 171.177 . . . . . . . . 33 V C . 51380 1 91 . 1 . 1 19 19 VAL CA C 13 59.873 . . . . . . . . 33 V CA . 51380 1 92 . 1 . 1 20 20 GLY H H 1 7.923 . . . . . . . . 34 G H . 51380 1 93 . 1 . 1 20 20 GLY C C 13 170.918 . . . . . . . . 34 G C . 51380 1 94 . 1 . 1 20 20 GLY CA C 13 42.716 . . . . . . . . 34 G CA . 51380 1 95 . 1 . 1 20 20 GLY N N 15 105.982 . . . . . . . . 34 G N . 51380 1 96 . 1 . 1 21 21 LYS H H 1 8.883 . . . . . . . . 35 K H . 51380 1 97 . 1 . 1 21 21 LYS C C 13 174.613 . . . . . . . . 35 K C . 51380 1 98 . 1 . 1 21 21 LYS CA C 13 57.287 . . . . . . . . 35 K CA . 51380 1 99 . 1 . 1 21 21 LYS CB C 13 25.722 . . . . . . . . 35 K CB . 51380 1 100 . 1 . 1 21 21 LYS N N 15 125.540 . . . . . . . . 35 K N . 51380 1 101 . 1 . 1 22 22 THR H H 1 8.659 . . . . . . . . 36 T H . 51380 1 102 . 1 . 1 22 22 THR C C 13 174.970 . . . . . . . . 36 T C . 51380 1 103 . 1 . 1 22 22 THR CA C 13 62.453 . . . . . . . . 36 T CA . 51380 1 104 . 1 . 1 22 22 THR CB C 13 65.095 . . . . . . . . 36 T CB . 51380 1 105 . 1 . 1 22 22 THR N N 15 119.481 . . . . . . . . 36 T N . 51380 1 106 . 1 . 1 23 23 SER H H 1 8.755 . . . . . . . . 37 S H . 51380 1 107 . 1 . 1 23 23 SER C C 13 173.597 . . . . . . . . 37 S C . 51380 1 108 . 1 . 1 23 23 SER CA C 13 58.437 . . . . . . . . 37 S CA . 51380 1 109 . 1 . 1 23 23 SER CB C 13 59.513 . . . . . . . . 37 S CB . 51380 1 110 . 1 . 1 23 23 SER N N 15 118.646 . . . . . . . . 37 S N . 51380 1 111 . 1 . 1 24 24 PHE H H 1 9.188 . . . . . . . . 38 F H . 51380 1 112 . 1 . 1 24 24 PHE C C 13 174.121 . . . . . . . . 38 F C . 51380 1 113 . 1 . 1 24 24 PHE CA C 13 60.163 . . . . . . . . 38 F CA . 51380 1 114 . 1 . 1 24 24 PHE CB C 13 37.383 . . . . . . . . 38 F CB . 51380 1 115 . 1 . 1 24 24 PHE N N 15 129.755 . . . . . . . . 38 F N . 51380 1 116 . 1 . 1 25 25 LEU H H 1 7.844 . . . . . . . . 39 L H . 51380 1 117 . 1 . 1 25 25 LEU C C 13 175.113 . . . . . . . . 39 L C . 51380 1 118 . 1 . 1 25 25 LEU CA C 13 54.696 . . . . . . . . 39 L CA . 51380 1 119 . 1 . 1 25 25 LEU CB C 13 37.343 . . . . . . . . 39 L CB . 51380 1 120 . 1 . 1 25 25 LEU N N 15 117.844 . . . . . . . . 39 L N . 51380 1 121 . 1 . 1 26 26 PHE H H 1 9.056 . . . . . . . . 40 F H . 51380 1 122 . 1 . 1 26 26 PHE C C 13 176.630 . . . . . . . . 40 F C . 51380 1 123 . 1 . 1 26 26 PHE CA C 13 57.647 . . . . . . . . 40 F CA . 51380 1 124 . 1 . 1 26 26 PHE CB C 13 34.508 . . . . . . . . 40 F CB . 51380 1 125 . 1 . 1 26 26 PHE N N 15 119.709 . . . . . . . . 40 F N . 51380 1 126 . 1 . 1 27 27 ARG H H 1 8.201 . . . . . . . . 41 R H . 51380 1 127 . 1 . 1 27 27 ARG C C 13 175.211 . . . . . . . . 41 R C . 51380 1 128 . 1 . 1 27 27 ARG CA C 13 54.285 . . . . . . . . 41 R CA . 51380 1 129 . 1 . 1 27 27 ARG CB C 13 23.402 . . . . . . . . 41 R CB . 51380 1 130 . 1 . 1 27 27 ARG N N 15 119.482 . . . . . . . . 41 R N . 51380 1 131 . 1 . 1 28 28 TYR H H 1 11.663 . . . . . . . . 42 Y H . 51380 1 132 . 1 . 1 28 28 TYR C C 13 174.181 . . . . . . . . 42 Y C . 51380 1 133 . 1 . 1 28 28 TYR CA C 13 56.376 . . . . . . . . 42 Y CA . 51380 1 134 . 1 . 1 28 28 TYR CB C 13 35.992 . . . . . . . . 42 Y CB . 51380 1 135 . 1 . 1 28 28 TYR N N 15 119.535 . . . . . . . . 42 Y N . 51380 1 136 . 1 . 1 29 29 ALA H H 1 8.875 . . . . . . . . 43 A H . 51380 1 137 . 1 . 1 29 29 ALA C C 13 175.156 . . . . . . . . 43 A C . 51380 1 138 . 1 . 1 29 29 ALA CA C 13 50.983 . . . . . . . . 43 A CA . 51380 1 139 . 1 . 1 29 29 ALA CB C 13 14.830 . . . . . . . . 43 A CB . 51380 1 140 . 1 . 1 29 29 ALA N N 15 117.513 . . . . . . . . 43 A N . 51380 1 141 . 1 . 1 30 30 ASP C C 13 172.923 . . . . . . . . 44 D C . 51380 1 142 . 1 . 1 30 30 ASP CA C 13 50.557 . . . . . . . . 44 D CA . 51380 1 143 . 1 . 1 30 30 ASP CB C 13 38.914 . . . . . . . . 44 D CB . 51380 1 144 . 1 . 1 31 31 ASP H H 1 7.365 . . . . . . . . 45 D H . 51380 1 145 . 1 . 1 31 31 ASP C C 13 171.188 . . . . . . . . 45 D C . 51380 1 146 . 1 . 1 31 31 ASP CA C 13 51.950 . . . . . . . . 45 D CA . 51380 1 147 . 1 . 1 31 31 ASP CB C 13 36.290 . . . . . . . . 45 D CB . 51380 1 148 . 1 . 1 31 31 ASP N N 15 120.514 . . . . . . . . 45 D N . 51380 1 149 . 1 . 1 32 32 SER H H 1 6.848 . . . . . . . . 46 S H . 51380 1 150 . 1 . 1 32 32 SER CA C 13 53.016 . . . . . . . . 46 S CA . 51380 1 151 . 1 . 1 32 32 SER CB C 13 62.945 . . . . . . . . 46 S CB . 51380 1 152 . 1 . 1 32 32 SER N N 15 110.752 . . . . . . . . 46 S N . 51380 1 153 . 1 . 1 33 33 PHE H H 1 7.975 . . . . . . . . 47 F H . 51380 1 154 . 1 . 1 33 33 PHE C C 13 170.540 . . . . . . . . 47 F C . 51380 1 155 . 1 . 1 33 33 PHE CA C 13 55.184 . . . . . . . . 47 F CA . 51380 1 156 . 1 . 1 33 33 PHE CB C 13 38.891 . . . . . . . . 47 F CB . 51380 1 157 . 1 . 1 33 33 PHE N N 15 118.975 . . . . . . . . 47 F N . 51380 1 158 . 1 . 1 34 34 THR H H 1 7.515 . . . . . . . . 48 T H . 51380 1 159 . 1 . 1 34 34 THR C C 13 167.736 . . . . . . . . 48 T C . 51380 1 160 . 1 . 1 34 34 THR CA C 13 52.450 . . . . . . . . 48 T CA . 51380 1 161 . 1 . 1 34 34 THR CB C 13 67.205 . . . . . . . . 48 T CB . 51380 1 162 . 1 . 1 34 34 THR N N 15 123.567 . . . . . . . . 48 T N . 51380 1 163 . 1 . 1 35 35 PRO C C 13 175.102 . . . . . . . . 49 P C . 51380 1 164 . 1 . 1 35 35 PRO CA C 13 59.276 . . . . . . . . 49 P CA . 51380 1 165 . 1 . 1 35 35 PRO CB C 13 28.373 . . . . . . . . 49 P CB . 51380 1 166 . 1 . 1 36 36 ALA H H 1 7.389 . . . . . . . . 50 A H . 51380 1 167 . 1 . 1 36 36 ALA C C 13 172.913 . . . . . . . . 50 A C . 51380 1 168 . 1 . 1 36 36 ALA CA C 13 49.419 . . . . . . . . 50 A CA . 51380 1 169 . 1 . 1 36 36 ALA CB C 13 15.436 . . . . . . . . 50 A CB . 51380 1 170 . 1 . 1 36 36 ALA N N 15 125.571 . . . . . . . . 50 A N . 51380 1 171 . 1 . 1 37 37 PHE H H 1 8.363 . . . . . . . . 51 F H . 51380 1 172 . 1 . 1 37 37 PHE C C 13 171.844 . . . . . . . . 51 F C . 51380 1 173 . 1 . 1 37 37 PHE CA C 13 50.260 . . . . . . . . 51 F CA . 51380 1 174 . 1 . 1 37 37 PHE CB C 13 34.718 . . . . . . . . 51 F CB . 51380 1 175 . 1 . 1 37 37 PHE N N 15 120.593 . . . . . . . . 51 F N . 51380 1 176 . 1 . 1 38 38 VAL H H 1 8.785 . . . . . . . . 52 V H . 51380 1 177 . 1 . 1 38 38 VAL C C 13 172.706 . . . . . . . . 52 V C . 51380 1 178 . 1 . 1 38 38 VAL CA C 13 57.979 . . . . . . . . 52 V CA . 51380 1 179 . 1 . 1 38 38 VAL CB C 13 27.683 . . . . . . . . 52 V CB . 51380 1 180 . 1 . 1 38 38 VAL N N 15 132.733 . . . . . . . . 52 V N . 51380 1 181 . 1 . 1 39 39 SER H H 1 7.824 . . . . . . . . 53 S H . 51380 1 182 . 1 . 1 39 39 SER C C 13 171.619 . . . . . . . . 53 S C . 51380 1 183 . 1 . 1 39 39 SER CA C 13 56.228 . . . . . . . . 53 S CA . 51380 1 184 . 1 . 1 39 39 SER CB C 13 59.770 . . . . . . . . 53 S CB . 51380 1 185 . 1 . 1 39 39 SER N N 15 123.282 . . . . . . . . 53 S N . 51380 1 186 . 1 . 1 40 40 THR H H 1 9.708 . . . . . . . . 54 T H . 51380 1 187 . 1 . 1 40 40 THR C C 13 170.486 . . . . . . . . 54 T C . 51380 1 188 . 1 . 1 40 40 THR CA C 13 61.553 . . . . . . . . 54 T CA . 51380 1 189 . 1 . 1 40 40 THR CB C 13 66.197 . . . . . . . . 54 T CB . 51380 1 190 . 1 . 1 40 40 THR N N 15 120.011 . . . . . . . . 54 T N . 51380 1 191 . 1 . 1 41 41 VAL H H 1 8.155 . . . . . . . . 55 V H . 51380 1 192 . 1 . 1 41 41 VAL C C 13 172.460 . . . . . . . . 55 V C . 51380 1 193 . 1 . 1 41 41 VAL CA C 13 57.977 . . . . . . . . 55 V CA . 51380 1 194 . 1 . 1 41 41 VAL CB C 13 27.541 . . . . . . . . 55 V CB . 51380 1 195 . 1 . 1 41 41 VAL N N 15 127.168 . . . . . . . . 55 V N . 51380 1 196 . 1 . 1 42 42 GLY C C 13 167.191 . . . . . . . . 56 G C . 51380 1 197 . 1 . 1 42 42 GLY CA C 13 43.790 . . . . . . . . 56 G CA . 51380 1 198 . 1 . 1 43 43 ILE H H 1 7.733 . . . . . . . . 57 I H . 51380 1 199 . 1 . 1 43 43 ILE C C 13 170.347 . . . . . . . . 57 I C . 51380 1 200 . 1 . 1 43 43 ILE CA C 13 55.705 . . . . . . . . 57 I CA . 51380 1 201 . 1 . 1 43 43 ILE CB C 13 38.452 . . . . . . . . 57 I CB . 51380 1 202 . 1 . 1 43 43 ILE N N 15 122.810 . . . . . . . . 57 I N . 51380 1 203 . 1 . 1 44 44 ASP H H 1 8.270 . . . . . . . . 58 D H . 51380 1 204 . 1 . 1 44 44 ASP C C 13 171.345 . . . . . . . . 58 D C . 51380 1 205 . 1 . 1 44 44 ASP CA C 13 49.971 . . . . . . . . 58 D CA . 51380 1 206 . 1 . 1 44 44 ASP CB C 13 41.074 . . . . . . . . 58 D CB . 51380 1 207 . 1 . 1 44 44 ASP N N 15 123.739 . . . . . . . . 58 D N . 51380 1 208 . 1 . 1 45 45 PHE H H 1 7.914 . . . . . . . . 59 F H . 51380 1 209 . 1 . 1 45 45 PHE C C 13 171.401 . . . . . . . . 59 F C . 51380 1 210 . 1 . 1 45 45 PHE CA C 13 52.657 . . . . . . . . 59 F CA . 51380 1 211 . 1 . 1 45 45 PHE CB C 13 37.708 . . . . . . . . 59 F CB . 51380 1 212 . 1 . 1 45 45 PHE N N 15 118.327 . . . . . . . . 59 F N . 51380 1 213 . 1 . 1 46 46 LYS H H 1 8.377 . . . . . . . . 60 K H . 51380 1 214 . 1 . 1 46 46 LYS C C 13 170.819 . . . . . . . . 60 K C . 51380 1 215 . 1 . 1 46 46 LYS CA C 13 51.034 . . . . . . . . 60 K CA . 51380 1 216 . 1 . 1 46 46 LYS CB C 13 33.376 . . . . . . . . 60 K CB . 51380 1 217 . 1 . 1 46 46 LYS N N 15 121.771 . . . . . . . . 60 K N . 51380 1 218 . 1 . 1 47 47 VAL H H 1 7.914 . . . . . . . . 61 V H . 51380 1 219 . 1 . 1 47 47 VAL C C 13 172.624 . . . . . . . . 61 V C . 51380 1 220 . 1 . 1 47 47 VAL CA C 13 56.261 . . . . . . . . 61 V CA . 51380 1 221 . 1 . 1 47 47 VAL CB C 13 30.163 . . . . . . . . 61 V CB . 51380 1 222 . 1 . 1 47 47 VAL N N 15 118.076 . . . . . . . . 61 V N . 51380 1 223 . 1 . 1 48 48 LYS H H 1 8.349 . . . . . . . . 62 K H . 51380 1 224 . 1 . 1 48 48 LYS C C 13 171.104 . . . . . . . . 62 K C . 51380 1 225 . 1 . 1 48 48 LYS CA C 13 51.714 . . . . . . . . 62 K CA . 51380 1 226 . 1 . 1 48 48 LYS CB C 13 33.259 . . . . . . . . 62 K CB . 51380 1 227 . 1 . 1 48 48 LYS N N 15 127.180 . . . . . . . . 62 K N . 51380 1 228 . 1 . 1 49 49 THR H H 1 8.501 . . . . . . . . 63 T H . 51380 1 229 . 1 . 1 49 49 THR C C 13 171.344 . . . . . . . . 63 T C . 51380 1 230 . 1 . 1 49 49 THR CA C 13 58.471 . . . . . . . . 63 T CA . 51380 1 231 . 1 . 1 49 49 THR CB C 13 65.745 . . . . . . . . 63 T CB . 51380 1 232 . 1 . 1 49 49 THR N N 15 123.670 . . . . . . . . 63 T N . 51380 1 233 . 1 . 1 50 50 ILE H H 1 8.893 . . . . . . . . 64 I H . 51380 1 234 . 1 . 1 50 50 ILE C C 13 170.130 . . . . . . . . 64 I C . 51380 1 235 . 1 . 1 50 50 ILE CA C 13 55.915 . . . . . . . . 64 I CA . 51380 1 236 . 1 . 1 50 50 ILE CB C 13 38.246 . . . . . . . . 64 I CB . 51380 1 237 . 1 . 1 50 50 ILE N N 15 123.223 . . . . . . . . 64 I N . 51380 1 238 . 1 . 1 51 51 TYR H H 1 8.344 . . . . . . . . 65 Y H . 51380 1 239 . 1 . 1 51 51 TYR C C 13 173.282 . . . . . . . . 65 Y C . 51380 1 240 . 1 . 1 51 51 TYR CA C 13 53.205 . . . . . . . . 65 Y CA . 51380 1 241 . 1 . 1 51 51 TYR CB C 13 36.157 . . . . . . . . 65 Y CB . 51380 1 242 . 1 . 1 51 51 TYR N N 15 122.283 . . . . . . . . 65 Y N . 51380 1 243 . 1 . 1 52 52 ARG H H 1 8.468 . . . . . . . . 66 R H . 51380 1 244 . 1 . 1 52 52 ARG C C 13 173.052 . . . . . . . . 66 R C . 51380 1 245 . 1 . 1 52 52 ARG CA C 13 51.522 . . . . . . . . 66 R CA . 51380 1 246 . 1 . 1 52 52 ARG CB C 13 28.688 . . . . . . . . 66 R CB . 51380 1 247 . 1 . 1 52 52 ARG N N 15 124.239 . . . . . . . . 66 R N . 51380 1 248 . 1 . 1 54 54 ASP C C 13 171.814 . . . . . . . . 68 D C . 51380 1 249 . 1 . 1 54 54 ASP CA C 13 52.584 . . . . . . . . 68 D CA . 51380 1 250 . 1 . 1 54 54 ASP CB C 13 36.152 . . . . . . . . 68 D CB . 51380 1 251 . 1 . 1 55 55 LYS H H 1 7.445 . . . . . . . . 69 K H . 51380 1 252 . 1 . 1 55 55 LYS C C 13 171.625 . . . . . . . . 69 K C . 51380 1 253 . 1 . 1 55 55 LYS CA C 13 50.402 . . . . . . . . 69 K CA . 51380 1 254 . 1 . 1 55 55 LYS CB C 13 30.674 . . . . . . . . 69 K CB . 51380 1 255 . 1 . 1 55 55 LYS N N 15 118.510 . . . . . . . . 69 K N . 51380 1 256 . 1 . 1 56 56 ARG H H 1 9.361 . . . . . . . . 70 R H . 51380 1 257 . 1 . 1 56 56 ARG C C 13 172.764 . . . . . . . . 70 R C . 51380 1 258 . 1 . 1 56 56 ARG CA C 13 52.222 . . . . . . . . 70 R CA . 51380 1 259 . 1 . 1 56 56 ARG CB C 13 27.220 . . . . . . . . 70 R CB . 51380 1 260 . 1 . 1 56 56 ARG N N 15 123.726 . . . . . . . . 70 R N . 51380 1 261 . 1 . 1 57 57 ILE H H 1 9.037 . . . . . . . . 71 I H . 51380 1 262 . 1 . 1 57 57 ILE C C 13 170.910 . . . . . . . . 71 I C . 51380 1 263 . 1 . 1 57 57 ILE CA C 13 56.717 . . . . . . . . 71 I CA . 51380 1 264 . 1 . 1 57 57 ILE CB C 13 36.123 . . . . . . . . 71 I CB . 51380 1 265 . 1 . 1 57 57 ILE N N 15 128.898 . . . . . . . . 71 I N . 51380 1 266 . 1 . 1 58 58 LYS H H 1 8.397 . . . . . . . . 72 K H . 51380 1 267 . 1 . 1 58 58 LYS C C 13 171.171 . . . . . . . . 72 K C . 51380 1 268 . 1 . 1 58 58 LYS CA C 13 52.005 . . . . . . . . 72 K CA . 51380 1 269 . 1 . 1 58 58 LYS CB C 13 29.405 . . . . . . . . 72 K CB . 51380 1 270 . 1 . 1 58 58 LYS N N 15 128.452 . . . . . . . . 72 K N . 51380 1 271 . 1 . 1 59 59 LEU H H 1 8.950 . . . . . . . . 73 L H . 51380 1 272 . 1 . 1 59 59 LEU C C 13 172.018 . . . . . . . . 73 L C . 51380 1 273 . 1 . 1 59 59 LEU CA C 13 49.979 . . . . . . . . 73 L CA . 51380 1 274 . 1 . 1 59 59 LEU CB C 13 38.877 . . . . . . . . 73 L CB . 51380 1 275 . 1 . 1 59 59 LEU N N 15 127.314 . . . . . . . . 73 L N . 51380 1 276 . 1 . 1 60 60 GLN H H 1 8.372 . . . . . . . . 74 Q H . 51380 1 277 . 1 . 1 60 60 GLN C C 13 170.434 . . . . . . . . 74 Q C . 51380 1 278 . 1 . 1 60 60 GLN CA C 13 51.836 . . . . . . . . 74 Q CA . 51380 1 279 . 1 . 1 60 60 GLN CB C 13 26.800 . . . . . . . . 74 Q CB . 51380 1 280 . 1 . 1 60 60 GLN N N 15 125.276 . . . . . . . . 74 Q N . 51380 1 281 . 1 . 1 61 61 ILE H H 1 8.446 . . . . . . . . 75 I H . 51380 1 282 . 1 . 1 61 61 ILE C C 13 171.129 . . . . . . . . 75 I C . 51380 1 283 . 1 . 1 61 61 ILE CA C 13 57.240 . . . . . . . . 75 I CA . 51380 1 284 . 1 . 1 61 61 ILE CB C 13 35.341 . . . . . . . . 75 I CB . 51380 1 285 . 1 . 1 61 61 ILE N N 15 126.213 . . . . . . . . 75 I N . 51380 1 286 . 1 . 1 62 62 TRP H H 1 9.350 . . . . . . . . 76 W H . 51380 1 287 . 1 . 1 62 62 TRP C C 13 171.630 . . . . . . . . 76 W C . 51380 1 288 . 1 . 1 62 62 TRP CA C 13 53.717 . . . . . . . . 76 W CA . 51380 1 289 . 1 . 1 62 62 TRP CB C 13 25.905 . . . . . . . . 76 W CB . 51380 1 290 . 1 . 1 62 62 TRP N N 15 127.153 . . . . . . . . 76 W N . 51380 1 291 . 1 . 1 63 63 ASP H H 1 8.643 . . . . . . . . 77 D H . 51380 1 292 . 1 . 1 63 63 ASP C C 13 173.412 . . . . . . . . 77 D C . 51380 1 293 . 1 . 1 63 63 ASP CA C 13 49.248 . . . . . . . . 77 D CA . 51380 1 294 . 1 . 1 63 63 ASP CB C 13 38.723 . . . . . . . . 77 D CB . 51380 1 295 . 1 . 1 63 63 ASP N N 15 124.618 . . . . . . . . 77 D N . 51380 1 296 . 1 . 1 64 64 THR H H 1 6.999 . . . . . . . . 78 T H . 51380 1 297 . 1 . 1 64 64 THR C C 13 170.515 . . . . . . . . 78 T C . 51380 1 298 . 1 . 1 64 64 THR CA C 13 56.398 . . . . . . . . 78 T CA . 51380 1 299 . 1 . 1 64 64 THR CB C 13 68.340 . . . . . . . . 78 T CB . 51380 1 300 . 1 . 1 64 64 THR N N 15 110.588 . . . . . . . . 78 T N . 51380 1 301 . 1 . 1 65 65 ALA H H 1 7.527 . . . . . . . . 79 A H . 51380 1 302 . 1 . 1 65 65 ALA C C 13 176.554 . . . . . . . . 79 A C . 51380 1 303 . 1 . 1 65 65 ALA CA C 13 49.701 . . . . . . . . 79 A CA . 51380 1 304 . 1 . 1 65 65 ALA CB C 13 17.653 . . . . . . . . 79 A CB . 51380 1 305 . 1 . 1 65 65 ALA N N 15 122.074 . . . . . . . . 79 A N . 51380 1 306 . 1 . 1 66 66 GLY H H 1 9.291 . . . . . . . . 80 G H . 51380 1 307 . 1 . 1 66 66 GLY C C 13 172.650 . . . . . . . . 80 G C . 51380 1 308 . 1 . 1 66 66 GLY CA C 13 42.951 . . . . . . . . 80 G CA . 51380 1 309 . 1 . 1 66 66 GLY N N 15 113.627 . . . . . . . . 80 G N . 51380 1 310 . 1 . 1 67 67 LEU H H 1 8.092 . . . . . . . . 81 L H . 51380 1 311 . 1 . 1 67 67 LEU C C 13 177.198 . . . . . . . . 81 L C . 51380 1 312 . 1 . 1 67 67 LEU CA C 13 52.805 . . . . . . . . 81 L CA . 51380 1 313 . 1 . 1 67 67 LEU CB C 13 39.244 . . . . . . . . 81 L CB . 51380 1 314 . 1 . 1 67 67 LEU N N 15 121.246 . . . . . . . . 81 L N . 51380 1 315 . 1 . 1 68 68 GLU H H 1 9.135 . . . . . . . . 82 E H . 51380 1 316 . 1 . 1 68 68 GLU C C 13 175.965 . . . . . . . . 82 E C . 51380 1 317 . 1 . 1 68 68 GLU CA C 13 56.761 . . . . . . . . 82 E CA . 51380 1 318 . 1 . 1 68 68 GLU N N 15 126.922 . . . . . . . . 82 E N . 51380 1 319 . 1 . 1 69 69 ARG H H 1 8.132 . . . . . . . . 83 R H . 51380 1 320 . 1 . 1 69 69 ARG C C 13 173.765 . . . . . . . . 83 R C . 51380 1 321 . 1 . 1 69 69 ARG CA C 13 54.590 . . . . . . . . 83 R CA . 51380 1 322 . 1 . 1 69 69 ARG CB C 13 25.165 . . . . . . . . 83 R CB . 51380 1 323 . 1 . 1 69 69 ARG N N 15 117.058 . . . . . . . . 83 R N . 51380 1 324 . 1 . 1 70 70 TYR H H 1 7.229 . . . . . . . . 84 Y H . 51380 1 325 . 1 . 1 70 70 TYR C C 13 173.399 . . . . . . . . 84 Y C . 51380 1 326 . 1 . 1 70 70 TYR CA C 13 53.821 . . . . . . . . 84 Y CA . 51380 1 327 . 1 . 1 70 70 TYR CB C 13 35.521 . . . . . . . . 84 Y CB . 51380 1 328 . 1 . 1 70 70 TYR N N 15 116.641 . . . . . . . . 84 Y N . 51380 1 329 . 1 . 1 71 71 ARG H H 1 7.838 . . . . . . . . 85 R H . 51380 1 330 . 1 . 1 71 71 ARG C C 13 176.344 . . . . . . . . 85 R C . 51380 1 331 . 1 . 1 71 71 ARG CA C 13 56.555 . . . . . . . . 85 R CA . 51380 1 332 . 1 . 1 71 71 ARG CB C 13 25.869 . . . . . . . . 85 R CB . 51380 1 333 . 1 . 1 71 71 ARG N N 15 123.787 . . . . . . . . 85 R N . 51380 1 334 . 1 . 1 72 72 THR C C 13 173.666 . . . . . . . . 86 T C . 51380 1 335 . 1 . 1 72 72 THR CA C 13 62.425 . . . . . . . . 86 T CA . 51380 1 336 . 1 . 1 72 72 THR CB C 13 64.829 . . . . . . . . 86 T CB . 51380 1 337 . 1 . 1 73 73 ILE H H 1 7.355 . . . . . . . . 87 I H . 51380 1 338 . 1 . 1 73 73 ILE C C 13 175.240 . . . . . . . . 87 I C . 51380 1 339 . 1 . 1 73 73 ILE CA C 13 60.425 . . . . . . . . 87 I CA . 51380 1 340 . 1 . 1 73 73 ILE CB C 13 34.955 . . . . . . . . 87 I CB . 51380 1 341 . 1 . 1 73 73 ILE N N 15 120.699 . . . . . . . . 87 I N . 51380 1 342 . 1 . 1 74 74 THR H H 1 7.960 . . . . . . . . 88 T H . 51380 1 343 . 1 . 1 74 74 THR C C 13 174.819 . . . . . . . . 88 T C . 51380 1 344 . 1 . 1 74 74 THR CA C 13 62.171 . . . . . . . . 88 T CA . 51380 1 345 . 1 . 1 74 74 THR CB C 13 66.235 . . . . . . . . 88 T CB . 51380 1 346 . 1 . 1 74 74 THR N N 15 109.291 . . . . . . . . 88 T N . 51380 1 347 . 1 . 1 75 75 THR H H 1 7.694 . . . . . . . . 89 T H . 51380 1 348 . 1 . 1 75 75 THR C C 13 174.735 . . . . . . . . 89 T C . 51380 1 349 . 1 . 1 75 75 THR CA C 13 60.933 . . . . . . . . 89 T CA . 51380 1 350 . 1 . 1 75 75 THR CB C 13 64.973 . . . . . . . . 89 T CB . 51380 1 351 . 1 . 1 75 75 THR N N 15 111.764 . . . . . . . . 89 T N . 51380 1 352 . 1 . 1 76 76 ALA H H 1 6.783 . . . . . . . . 90 A H . 51380 1 353 . 1 . 1 76 76 ALA C C 13 175.969 . . . . . . . . 90 A C . 51380 1 354 . 1 . 1 76 76 ALA CA C 13 50.979 . . . . . . . . 90 A CA . 51380 1 355 . 1 . 1 76 76 ALA CB C 13 14.548 . . . . . . . . 90 A CB . 51380 1 356 . 1 . 1 76 76 ALA N N 15 123.816 . . . . . . . . 90 A N . 51380 1 357 . 1 . 1 77 77 TYR H H 1 7.355 . . . . . . . . 91 Y H . 51380 1 358 . 1 . 1 77 77 TYR C C 13 172.713 . . . . . . . . 91 Y C . 51380 1 359 . 1 . 1 77 77 TYR CA C 13 56.011 . . . . . . . . 91 Y CA . 51380 1 360 . 1 . 1 77 77 TYR CB C 13 34.445 . . . . . . . . 91 Y CB . 51380 1 361 . 1 . 1 77 77 TYR N N 15 114.450 . . . . . . . . 91 Y N . 51380 1 362 . 1 . 1 78 78 TYR H H 1 7.511 . . . . . . . . 92 Y H . 51380 1 363 . 1 . 1 78 78 TYR C C 13 174.592 . . . . . . . . 92 Y C . 51380 1 364 . 1 . 1 78 78 TYR CA C 13 56.341 . . . . . . . . 92 Y CA . 51380 1 365 . 1 . 1 78 78 TYR CB C 13 34.311 . . . . . . . . 92 Y CB . 51380 1 366 . 1 . 1 78 78 TYR N N 15 121.196 . . . . . . . . 92 Y N . 51380 1 367 . 1 . 1 79 79 ARG H H 1 7.312 . . . . . . . . 93 R H . 51380 1 368 . 1 . 1 79 79 ARG C C 13 174.050 . . . . . . . . 93 R C . 51380 1 369 . 1 . 1 79 79 ARG CA C 13 55.074 . . . . . . . . 93 R CA . 51380 1 370 . 1 . 1 79 79 ARG CB C 13 25.326 . . . . . . . . 93 R CB . 51380 1 371 . 1 . 1 79 79 ARG N N 15 119.399 . . . . . . . . 93 R N . 51380 1 372 . 1 . 1 80 80 GLY C C 13 171.278 . . . . . . . . 94 G C . 51380 1 373 . 1 . 1 80 80 GLY CA C 13 41.368 . . . . . . . . 94 G CA . 51380 1 374 . 1 . 1 81 81 ALA H H 1 7.342 . . . . . . . . 95 A H . 51380 1 375 . 1 . 1 81 81 ALA C C 13 174.263 . . . . . . . . 95 A C . 51380 1 376 . 1 . 1 81 81 ALA CA C 13 49.701 . . . . . . . . 95 A CA . 51380 1 377 . 1 . 1 81 81 ALA CB C 13 16.211 . . . . . . . . 95 A CB . 51380 1 378 . 1 . 1 81 81 ALA N N 15 121.874 . . . . . . . . 95 A N . 51380 1 379 . 1 . 1 82 82 MET H H 1 8.566 . . . . . . . . 96 M H . 51380 1 380 . 1 . 1 82 82 MET C C 13 173.572 . . . . . . . . 96 M C . 51380 1 381 . 1 . 1 82 82 MET CA C 13 52.656 . . . . . . . . 96 M CA . 51380 1 382 . 1 . 1 82 82 MET CB C 13 30.576 . . . . . . . . 96 M CB . 51380 1 383 . 1 . 1 82 82 MET N N 15 119.128 . . . . . . . . 96 M N . 51380 1 384 . 1 . 1 83 83 GLY H H 1 7.245 . . . . . . . . 97 G H . 51380 1 385 . 1 . 1 83 83 GLY C C 13 166.848 . . . . . . . . 97 G C . 51380 1 386 . 1 . 1 83 83 GLY CA C 13 41.810 . . . . . . . . 97 G CA . 51380 1 387 . 1 . 1 83 83 GLY N N 15 104.224 . . . . . . . . 97 G N . 51380 1 388 . 1 . 1 84 84 PHE H H 1 8.809 . . . . . . . . 98 F H . 51380 1 389 . 1 . 1 84 84 PHE C C 13 171.534 . . . . . . . . 98 F C . 51380 1 390 . 1 . 1 84 84 PHE CA C 13 53.061 . . . . . . . . 98 F CA . 51380 1 391 . 1 . 1 84 84 PHE CB C 13 40.323 . . . . . . . . 98 F CB . 51380 1 392 . 1 . 1 84 84 PHE N N 15 118.707 . . . . . . . . 98 F N . 51380 1 393 . 1 . 1 85 85 ILE H H 1 8.553 . . . . . . . . 99 I H . 51380 1 394 . 1 . 1 85 85 ILE C C 13 169.510 . . . . . . . . 99 I C . 51380 1 395 . 1 . 1 85 85 ILE CA C 13 57.336 . . . . . . . . 99 I CA . 51380 1 396 . 1 . 1 85 85 ILE CB C 13 34.909 . . . . . . . . 99 I CB . 51380 1 397 . 1 . 1 85 85 ILE N N 15 121.715 . . . . . . . . 99 I N . 51380 1 398 . 1 . 1 86 86 LEU H H 1 8.566 . . . . . . . . 100 L H . 51380 1 399 . 1 . 1 86 86 LEU C C 13 170.910 . . . . . . . . 100 L C . 51380 1 400 . 1 . 1 86 86 LEU CA C 13 50.478 . . . . . . . . 100 L CA . 51380 1 401 . 1 . 1 86 86 LEU CB C 13 38.787 . . . . . . . . 100 L CB . 51380 1 402 . 1 . 1 86 86 LEU N N 15 132.271 . . . . . . . . 100 L N . 51380 1 403 . 1 . 1 87 87 MET H H 1 8.636 . . . . . . . . 101 M H . 51380 1 404 . 1 . 1 87 87 MET C C 13 171.819 . . . . . . . . 101 M C . 51380 1 405 . 1 . 1 87 87 MET CA C 13 51.121 . . . . . . . . 101 M CA . 51380 1 406 . 1 . 1 87 87 MET CB C 13 32.547 . . . . . . . . 101 M CB . 51380 1 407 . 1 . 1 87 87 MET N N 15 126.741 . . . . . . . . 101 M N . 51380 1 408 . 1 . 1 88 88 TYR H H 1 8.676 . . . . . . . . 102 Y H . 51380 1 409 . 1 . 1 88 88 TYR C C 13 167.335 . . . . . . . . 102 Y C . 51380 1 410 . 1 . 1 88 88 TYR CA C 13 52.445 . . . . . . . . 102 Y CA . 51380 1 411 . 1 . 1 88 88 TYR CB C 13 35.999 . . . . . . . . 102 Y CB . 51380 1 412 . 1 . 1 88 88 TYR N N 15 120.026 . . . . . . . . 102 Y N . 51380 1 413 . 1 . 1 89 89 ASP H H 1 8.511 . . . . . . . . 103 D H . 51380 1 414 . 1 . 1 89 89 ASP C C 13 174.936 . . . . . . . . 103 D C . 51380 1 415 . 1 . 1 89 89 ASP CA C 13 48.062 . . . . . . . . 103 D CA . 51380 1 416 . 1 . 1 89 89 ASP CB C 13 40.014 . . . . . . . . 103 D CB . 51380 1 417 . 1 . 1 89 89 ASP N N 15 121.837 . . . . . . . . 103 D N . 51380 1 418 . 1 . 1 90 90 ILE H H 1 8.243 . . . . . . . . 104 I H . 51380 1 419 . 1 . 1 90 90 ILE C C 13 173.823 . . . . . . . . 104 I C . 51380 1 420 . 1 . 1 90 90 ILE CA C 13 61.928 . . . . . . . . 104 I CA . 51380 1 421 . 1 . 1 90 90 ILE CB C 13 34.385 . . . . . . . . 104 I CB . 51380 1 422 . 1 . 1 90 90 ILE N N 15 120.003 . . . . . . . . 104 I N . 51380 1 423 . 1 . 1 91 91 THR H H 1 9.218 . . . . . . . . 105 T H . 51380 1 424 . 1 . 1 91 91 THR C C 13 170.557 . . . . . . . . 105 T C . 51380 1 425 . 1 . 1 91 91 THR CA C 13 58.816 . . . . . . . . 105 T CA . 51380 1 426 . 1 . 1 91 91 THR CB C 13 66.876 . . . . . . . . 105 T CB . 51380 1 427 . 1 . 1 91 91 THR N N 15 114.159 . . . . . . . . 105 T N . 51380 1 428 . 1 . 1 92 92 ASN H H 1 8.007 . . . . . . . . 106 N H . 51380 1 429 . 1 . 1 92 92 ASN C C 13 171.471 . . . . . . . . 106 N C . 51380 1 430 . 1 . 1 92 92 ASN CA C 13 48.957 . . . . . . . . 106 N CA . 51380 1 431 . 1 . 1 92 92 ASN CB C 13 37.284 . . . . . . . . 106 N CB . 51380 1 432 . 1 . 1 92 92 ASN N N 15 122.803 . . . . . . . . 106 N N . 51380 1 433 . 1 . 1 93 93 GLU H H 1 9.070 . . . . . . . . 107 E H . 51380 1 434 . 1 . 1 93 93 GLU C C 13 175.163 . . . . . . . . 107 E C . 51380 1 435 . 1 . 1 93 93 GLU CA C 13 56.549 . . . . . . . . 107 E CA . 51380 1 436 . 1 . 1 93 93 GLU CB C 13 25.757 . . . . . . . . 107 E CB . 51380 1 437 . 1 . 1 93 93 GLU N N 15 129.955 . . . . . . . . 107 E N . 51380 1 438 . 1 . 1 94 94 GLU H H 1 8.388 . . . . . . . . 108 E H . 51380 1 439 . 1 . 1 94 94 GLU C C 13 176.685 . . . . . . . . 108 E C . 51380 1 440 . 1 . 1 94 94 GLU CA C 13 56.661 . . . . . . . . 108 E CA . 51380 1 441 . 1 . 1 94 94 GLU CB C 13 24.897 . . . . . . . . 108 E CB . 51380 1 442 . 1 . 1 94 94 GLU N N 15 120.215 . . . . . . . . 108 E N . 51380 1 443 . 1 . 1 95 95 SER H H 1 8.212 . . . . . . . . 109 S H . 51380 1 444 . 1 . 1 95 95 SER C C 13 172.157 . . . . . . . . 109 S C . 51380 1 445 . 1 . 1 95 95 SER CA C 13 58.728 . . . . . . . . 109 S CA . 51380 1 446 . 1 . 1 95 95 SER N N 15 116.053 . . . . . . . . 109 S N . 51380 1 447 . 1 . 1 96 96 PHE H H 1 7.145 . . . . . . . . 110 F H . 51380 1 448 . 1 . 1 96 96 PHE C C 13 175.169 . . . . . . . . 110 F C . 51380 1 449 . 1 . 1 96 96 PHE CA C 13 56.280 . . . . . . . . 110 F CA . 51380 1 450 . 1 . 1 96 96 PHE CB C 13 36.803 . . . . . . . . 110 F CB . 51380 1 451 . 1 . 1 96 96 PHE N N 15 125.452 . . . . . . . . 110 F N . 51380 1 452 . 1 . 1 97 97 ASN H H 1 8.639 . . . . . . . . 111 N H . 51380 1 453 . 1 . 1 97 97 ASN C C 13 173.222 . . . . . . . . 111 N C . 51380 1 454 . 1 . 1 97 97 ASN CA C 13 52.156 . . . . . . . . 111 N CA . 51380 1 455 . 1 . 1 97 97 ASN CB C 13 34.391 . . . . . . . . 111 N CB . 51380 1 456 . 1 . 1 97 97 ASN N N 15 120.574 . . . . . . . . 111 N N . 51380 1 457 . 1 . 1 98 98 ALA H H 1 7.364 . . . . . . . . 112 A H . 51380 1 458 . 1 . 1 98 98 ALA C C 13 174.712 . . . . . . . . 112 A C . 51380 1 459 . 1 . 1 98 98 ALA CA C 13 49.758 . . . . . . . . 112 A CA . 51380 1 460 . 1 . 1 98 98 ALA CB C 13 16.014 . . . . . . . . 112 A CB . 51380 1 461 . 1 . 1 98 98 ALA N N 15 119.039 . . . . . . . . 112 A N . 51380 1 462 . 1 . 1 99 99 VAL H H 1 7.471 . . . . . . . . 113 V H . 51380 1 463 . 1 . 1 99 99 VAL C C 13 174.934 . . . . . . . . 113 V C . 51380 1 464 . 1 . 1 99 99 VAL CA C 13 64.548 . . . . . . . . 113 V CA . 51380 1 465 . 1 . 1 99 99 VAL CB C 13 26.849 . . . . . . . . 113 V CB . 51380 1 466 . 1 . 1 99 99 VAL N N 15 119.846 . . . . . . . . 113 V N . 51380 1 467 . 1 . 1 100 100 GLN H H 1 8.080 . . . . . . . . 114 Q H . 51380 1 468 . 1 . 1 100 100 GLN C C 13 175.230 . . . . . . . . 114 Q C . 51380 1 469 . 1 . 1 100 100 GLN CA C 13 56.850 . . . . . . . . 114 Q CA . 51380 1 470 . 1 . 1 100 100 GLN CB C 13 24.147 . . . . . . . . 114 Q CB . 51380 1 471 . 1 . 1 100 100 GLN N N 15 118.191 . . . . . . . . 114 Q N . 51380 1 472 . 1 . 1 101 101 ASP H H 1 7.724 . . . . . . . . 115 D H . 51380 1 473 . 1 . 1 101 101 ASP C C 13 141.980 . . . . . . . . 115 D C . 51380 1 474 . 1 . 1 101 101 ASP CA C 13 54.182 . . . . . . . . 115 D CA . 51380 1 475 . 1 . 1 101 101 ASP CB C 13 36.907 . . . . . . . . 115 D CB . 51380 1 476 . 1 . 1 101 101 ASP N N 15 121.955 . . . . . . . . 115 D N . 51380 1 477 . 1 . 1 102 102 TRP H H 1 8.106 . . . . . . . . 116 W H . 51380 1 478 . 1 . 1 102 102 TRP C C 13 175.936 . . . . . . . . 116 W C . 51380 1 479 . 1 . 1 102 102 TRP CA C 13 57.613 . . . . . . . . 116 W CA . 51380 1 480 . 1 . 1 102 102 TRP CB C 13 26.817 . . . . . . . . 116 W CB . 51380 1 481 . 1 . 1 102 102 TRP N N 15 121.246 . . . . . . . . 116 W N . 51380 1 482 . 1 . 1 103 103 SER H H 1 8.701 . . . . . . . . 117 S H . 51380 1 483 . 1 . 1 103 103 SER C C 13 174.469 . . . . . . . . 117 S C . 51380 1 484 . 1 . 1 103 103 SER CA C 13 58.899 . . . . . . . . 117 S CA . 51380 1 485 . 1 . 1 103 103 SER N N 15 114.931 . . . . . . . . 117 S N . 51380 1 486 . 1 . 1 104 104 THR H H 1 7.926 . . . . . . . . 118 T H . 51380 1 487 . 1 . 1 104 104 THR C C 13 174.194 . . . . . . . . 118 T C . 51380 1 488 . 1 . 1 104 104 THR CA C 13 63.141 . . . . . . . . 118 T CA . 51380 1 489 . 1 . 1 104 104 THR CB C 13 64.800 . . . . . . . . 118 T CB . 51380 1 490 . 1 . 1 104 104 THR N N 15 120.138 . . . . . . . . 118 T N . 51380 1 491 . 1 . 1 105 105 GLN H H 1 7.972 . . . . . . . . 119 Q H . 51380 1 492 . 1 . 1 105 105 GLN C C 13 175.808 . . . . . . . . 119 Q C . 51380 1 493 . 1 . 1 105 105 GLN CA C 13 56.251 . . . . . . . . 119 Q CA . 51380 1 494 . 1 . 1 105 105 GLN CB C 13 24.503 . . . . . . . . 119 Q CB . 51380 1 495 . 1 . 1 105 105 GLN N N 15 124.158 . . . . . . . . 119 Q N . 51380 1 496 . 1 . 1 106 106 ILE H H 1 8.046 . . . . . . . . 120 I H . 51380 1 497 . 1 . 1 106 106 ILE C C 13 175.580 . . . . . . . . 120 I C . 51380 1 498 . 1 . 1 106 106 ILE CA C 13 63.493 . . . . . . . . 120 I CA . 51380 1 499 . 1 . 1 106 106 ILE CB C 13 34.003 . . . . . . . . 120 I CB . 51380 1 500 . 1 . 1 106 106 ILE N N 15 120.117 . . . . . . . . 120 I N . 51380 1 501 . 1 . 1 107 107 LYS H H 1 7.505 . . . . . . . . 121 K H . 51380 1 502 . 1 . 1 107 107 LYS C C 13 175.605 . . . . . . . . 121 K C . 51380 1 503 . 1 . 1 107 107 LYS CA C 13 55.239 . . . . . . . . 121 K CA . 51380 1 504 . 1 . 1 107 107 LYS CB C 13 28.383 . . . . . . . . 121 K CB . 51380 1 505 . 1 . 1 107 107 LYS N N 15 117.508 . . . . . . . . 121 K N . 51380 1 506 . 1 . 1 108 108 THR H H 1 7.789 . . . . . . . . 122 T H . 51380 1 507 . 1 . 1 108 108 THR C C 13 172.680 . . . . . . . . 122 T C . 51380 1 508 . 1 . 1 108 108 THR CA C 13 62.767 . . . . . . . . 122 T CA . 51380 1 509 . 1 . 1 108 108 THR CB C 13 66.036 . . . . . . . . 122 T CB . 51380 1 510 . 1 . 1 108 108 THR N N 15 114.579 . . . . . . . . 122 T N . 51380 1 511 . 1 . 1 109 109 TYR H H 1 7.406 . . . . . . . . 123 Y H . 51380 1 512 . 1 . 1 109 109 TYR C C 13 172.251 . . . . . . . . 123 Y C . 51380 1 513 . 1 . 1 109 109 TYR CA C 13 56.421 . . . . . . . . 123 Y CA . 51380 1 514 . 1 . 1 109 109 TYR CB C 13 36.105 . . . . . . . . 123 Y CB . 51380 1 515 . 1 . 1 109 109 TYR N N 15 116.005 . . . . . . . . 123 Y N . 51380 1 516 . 1 . 1 110 110 SER H H 1 7.900 . . . . . . . . 124 S H . 51380 1 517 . 1 . 1 110 110 SER C C 13 171.226 . . . . . . . . 124 S C . 51380 1 518 . 1 . 1 110 110 SER CA C 13 54.688 . . . . . . . . 124 S CA . 51380 1 519 . 1 . 1 110 110 SER CB C 13 61.860 . . . . . . . . 124 S CB . 51380 1 520 . 1 . 1 110 110 SER N N 15 114.891 . . . . . . . . 124 S N . 51380 1 521 . 1 . 1 111 111 TRP H H 1 8.587 . . . . . . . . 125 W H . 51380 1 522 . 1 . 1 111 111 TRP C C 13 173.832 . . . . . . . . 125 W C . 51380 1 523 . 1 . 1 111 111 TRP CA C 13 53.504 . . . . . . . . 125 W CA . 51380 1 524 . 1 . 1 111 111 TRP CB C 13 26.322 . . . . . . . . 125 W CB . 51380 1 525 . 1 . 1 111 111 TRP N N 15 122.639 . . . . . . . . 125 W N . 51380 1 526 . 1 . 1 112 112 ASP H H 1 8.241 . . . . . . . . 126 D H . 51380 1 527 . 1 . 1 112 112 ASP C C 13 172.885 . . . . . . . . 126 D C . 51380 1 528 . 1 . 1 112 112 ASP CA C 13 51.906 . . . . . . . . 126 D CA . 51380 1 529 . 1 . 1 112 112 ASP CB C 13 37.243 . . . . . . . . 126 D CB . 51380 1 530 . 1 . 1 112 112 ASP N N 15 120.772 . . . . . . . . 126 D N . 51380 1 531 . 1 . 1 113 113 ASN H H 1 7.619 . . . . . . . . 127 N H . 51380 1 532 . 1 . 1 113 113 ASN C C 13 171.970 . . . . . . . . 127 N C . 51380 1 533 . 1 . 1 113 113 ASN CA C 13 49.927 . . . . . . . . 127 N CA . 51380 1 534 . 1 . 1 113 113 ASN CB C 13 33.958 . . . . . . . . 127 N CB . 51380 1 535 . 1 . 1 113 113 ASN N N 15 115.847 . . . . . . . . 127 N N . 51380 1 536 . 1 . 1 114 114 ALA H H 1 7.546 . . . . . . . . 128 A H . 51380 1 537 . 1 . 1 114 114 ALA C C 13 174.569 . . . . . . . . 128 A C . 51380 1 538 . 1 . 1 114 114 ALA CA C 13 43.801 . . . . . . . . 128 A CA . 51380 1 539 . 1 . 1 114 114 ALA CB C 13 15.457 . . . . . . . . 128 A CB . 51380 1 540 . 1 . 1 114 114 ALA N N 15 122.326 . . . . . . . . 128 A N . 51380 1 541 . 1 . 1 115 115 GLN H H 1 7.435 . . . . . . . . 129 Q H . 51380 1 542 . 1 . 1 115 115 GLN C C 13 171.997 . . . . . . . . 129 Q C . 51380 1 543 . 1 . 1 115 115 GLN CA C 13 51.050 . . . . . . . . 129 Q CA . 51380 1 544 . 1 . 1 115 115 GLN CB C 13 26.390 . . . . . . . . 129 Q CB . 51380 1 545 . 1 . 1 115 115 GLN N N 15 120.590 . . . . . . . . 129 Q N . 51380 1 546 . 1 . 1 116 116 VAL H H 1 8.238 . . . . . . . . 130 V H . 51380 1 547 . 1 . 1 116 116 VAL C C 13 171.728 . . . . . . . . 130 V C . 51380 1 548 . 1 . 1 116 116 VAL CA C 13 57.889 . . . . . . . . 130 V CA . 51380 1 549 . 1 . 1 116 116 VAL CB C 13 31.238 . . . . . . . . 130 V CB . 51380 1 550 . 1 . 1 116 116 VAL N N 15 121.879 . . . . . . . . 130 V N . 51380 1 551 . 1 . 1 117 117 LEU H H 1 8.155 . . . . . . . . 131 L H . 51380 1 552 . 1 . 1 117 117 LEU C C 13 171.071 . . . . . . . . 131 L C . 51380 1 553 . 1 . 1 117 117 LEU CA C 13 50.122 . . . . . . . . 131 L CA . 51380 1 554 . 1 . 1 117 117 LEU CB C 13 40.486 . . . . . . . . 131 L CB . 51380 1 555 . 1 . 1 117 117 LEU N N 15 127.340 . . . . . . . . 131 L N . 51380 1 556 . 1 . 1 118 118 LEU H H 1 8.828 . . . . . . . . 132 L H . 51380 1 557 . 1 . 1 118 118 LEU C C 13 171.058 . . . . . . . . 132 L C . 51380 1 558 . 1 . 1 118 118 LEU CA C 13 50.354 . . . . . . . . 132 L CA . 51380 1 559 . 1 . 1 118 118 LEU CB C 13 40.749 . . . . . . . . 132 L CB . 51380 1 560 . 1 . 1 118 118 LEU N N 15 126.783 . . . . . . . . 132 L N . 51380 1 561 . 1 . 1 119 119 VAL H H 1 8.589 . . . . . . . . 133 V H . 51380 1 562 . 1 . 1 119 119 VAL C C 13 171.422 . . . . . . . . 133 V C . 51380 1 563 . 1 . 1 119 119 VAL CA C 13 55.825 . . . . . . . . 133 V CA . 51380 1 564 . 1 . 1 119 119 VAL CB C 13 31.809 . . . . . . . . 133 V CB . 51380 1 565 . 1 . 1 119 119 VAL N N 15 125.635 . . . . . . . . 133 V N . 51380 1 566 . 1 . 1 120 120 GLY H H 1 8.174 . . . . . . . . 134 G H . 51380 1 567 . 1 . 1 120 120 GLY C C 13 168.788 . . . . . . . . 134 G C . 51380 1 568 . 1 . 1 120 120 GLY CA C 13 41.207 . . . . . . . . 134 G CA . 51380 1 569 . 1 . 1 120 120 GLY N N 15 113.776 . . . . . . . . 134 G N . 51380 1 570 . 1 . 1 121 121 ASN H H 1 8.533 . . . . . . . . 135 N H . 51380 1 571 . 1 . 1 121 121 ASN C C 13 171.165 . . . . . . . . 135 N C . 51380 1 572 . 1 . 1 121 121 ASN CA C 13 48.110 . . . . . . . . 135 N CA . 51380 1 573 . 1 . 1 121 121 ASN CB C 13 38.908 . . . . . . . . 135 N CB . 51380 1 574 . 1 . 1 121 121 ASN N N 15 123.491 . . . . . . . . 135 N N . 51380 1 575 . 1 . 1 122 122 LYS H H 1 7.275 . . . . . . . . 136 K H . 51380 1 576 . 1 . 1 122 122 LYS C C 13 174.802 . . . . . . . . 136 K C . 51380 1 577 . 1 . 1 122 122 LYS CA C 13 54.091 . . . . . . . . 136 K CA . 51380 1 578 . 1 . 1 122 122 LYS CB C 13 24.812 . . . . . . . . 136 K CB . 51380 1 579 . 1 . 1 122 122 LYS N N 15 110.802 . . . . . . . . 136 K N . 51380 1 580 . 1 . 1 123 123 ALA H H 1 8.612 . . . . . . . . 137 A H . 51380 1 581 . 1 . 1 123 123 ALA C C 13 173.620 . . . . . . . . 137 A C . 51380 1 582 . 1 . 1 123 123 ALA CA C 13 44.425 . . . . . . . . 137 A CA . 51380 1 583 . 1 . 1 123 123 ALA N N 15 118.406 . . . . . . . . 137 A N . 51380 1 584 . 1 . 1 124 124 ASP H H 1 8.116 . . . . . . . . 138 D H . 51380 1 585 . 1 . 1 124 124 ASP C C 13 173.916 . . . . . . . . 138 D C . 51380 1 586 . 1 . 1 124 124 ASP CA C 13 51.331 . . . . . . . . 138 D CA . 51380 1 587 . 1 . 1 124 124 ASP CB C 13 37.737 . . . . . . . . 138 D CB . 51380 1 588 . 1 . 1 124 124 ASP N N 15 111.905 . . . . . . . . 138 D N . 51380 1 589 . 1 . 1 125 125 MET H H 1 7.884 . . . . . . . . 139 M H . 51380 1 590 . 1 . 1 125 125 MET C C 13 173.702 . . . . . . . . 139 M C . 51380 1 591 . 1 . 1 125 125 MET CA C 13 50.124 . . . . . . . . 139 M CA . 51380 1 592 . 1 . 1 125 125 MET CB C 13 25.538 . . . . . . . . 139 M CB . 51380 1 593 . 1 . 1 125 125 MET N N 15 123.183 . . . . . . . . 139 M N . 51380 1 594 . 1 . 1 126 126 GLU H H 1 6.857 . . . . . . . . 140 E H . 51380 1 595 . 1 . 1 126 126 GLU C C 13 176.210 . . . . . . . . 140 E C . 51380 1 596 . 1 . 1 126 126 GLU CA C 13 55.919 . . . . . . . . 140 E CA . 51380 1 597 . 1 . 1 126 126 GLU CB C 13 25.844 . . . . . . . . 140 E CB . 51380 1 598 . 1 . 1 126 126 GLU N N 15 120.495 . . . . . . . . 140 E N . 51380 1 599 . 1 . 1 127 127 ASP H H 1 8.484 . . . . . . . . 141 D H . 51380 1 600 . 1 . 1 127 127 ASP C C 13 174.212 . . . . . . . . 141 D C . 51380 1 601 . 1 . 1 127 127 ASP CA C 13 53.159 . . . . . . . . 141 D CA . 51380 1 602 . 1 . 1 127 127 ASP CB C 13 36.394 . . . . . . . . 141 D CB . 51380 1 603 . 1 . 1 127 127 ASP N N 15 116.275 . . . . . . . . 141 D N . 51380 1 604 . 1 . 1 128 128 GLU H H 1 7.426 . . . . . . . . 142 E H . 51380 1 605 . 1 . 1 128 128 GLU C C 13 172.110 . . . . . . . . 142 E C . 51380 1 606 . 1 . 1 128 128 GLU CA C 13 52.282 . . . . . . . . 142 E CA . 51380 1 607 . 1 . 1 128 128 GLU CB C 13 25.979 . . . . . . . . 142 E CB . 51380 1 608 . 1 . 1 128 128 GLU N N 15 117.658 . . . . . . . . 142 E N . 51380 1 609 . 1 . 1 129 129 ARG H H 1 6.943 . . . . . . . . 143 R H . 51380 1 610 . 1 . 1 129 129 ARG C C 13 173.905 . . . . . . . . 143 R C . 51380 1 611 . 1 . 1 129 129 ARG CA C 13 55.156 . . . . . . . . 143 R CA . 51380 1 612 . 1 . 1 129 129 ARG CB C 13 27.967 . . . . . . . . 143 R CB . 51380 1 613 . 1 . 1 129 129 ARG N N 15 121.214 . . . . . . . . 143 R N . 51380 1 614 . 1 . 1 130 130 VAL H H 1 8.667 . . . . . . . . 144 V H . 51380 1 615 . 1 . 1 130 130 VAL C C 13 172.287 . . . . . . . . 144 V C . 51380 1 616 . 1 . 1 130 130 VAL CA C 13 58.240 . . . . . . . . 144 V CA . 51380 1 617 . 1 . 1 130 130 VAL CB C 13 29.998 . . . . . . . . 144 V CB . 51380 1 618 . 1 . 1 130 130 VAL N N 15 121.196 . . . . . . . . 144 V N . 51380 1 619 . 1 . 1 131 131 VAL H H 1 7.453 . . . . . . . . 145 V H . 51380 1 620 . 1 . 1 131 131 VAL C C 13 172.369 . . . . . . . . 145 V C . 51380 1 621 . 1 . 1 131 131 VAL CA C 13 58.155 . . . . . . . . 145 V CA . 51380 1 622 . 1 . 1 131 131 VAL CB C 13 28.836 . . . . . . . . 145 V CB . 51380 1 623 . 1 . 1 131 131 VAL N N 15 123.231 . . . . . . . . 145 V N . 51380 1 624 . 1 . 1 132 132 SER H H 1 8.289 . . . . . . . . 146 S H . 51380 1 625 . 1 . 1 132 132 SER C C 13 172.325 . . . . . . . . 146 S C . 51380 1 626 . 1 . 1 132 132 SER CA C 13 54.777 . . . . . . . . 146 S CA . 51380 1 627 . 1 . 1 132 132 SER CB C 13 60.683 . . . . . . . . 146 S CB . 51380 1 628 . 1 . 1 132 132 SER N N 15 124.826 . . . . . . . . 146 S N . 51380 1 629 . 1 . 1 133 133 SER H H 1 8.967 . . . . . . . . 147 S H . 51380 1 630 . 1 . 1 133 133 SER C C 13 173.768 . . . . . . . . 147 S C . 51380 1 631 . 1 . 1 133 133 SER CA C 13 58.581 . . . . . . . . 147 S CA . 51380 1 632 . 1 . 1 133 133 SER N N 15 121.200 . . . . . . . . 147 S N . 51380 1 633 . 1 . 1 134 134 GLU H H 1 8.201 . . . . . . . . 148 E H . 51380 1 634 . 1 . 1 134 134 GLU C C 13 175.435 . . . . . . . . 148 E C . 51380 1 635 . 1 . 1 134 134 GLU CA C 13 56.279 . . . . . . . . 148 E CA . 51380 1 636 . 1 . 1 134 134 GLU CB C 13 25.340 . . . . . . . . 148 E CB . 51380 1 637 . 1 . 1 134 134 GLU N N 15 120.091 . . . . . . . . 148 E N . 51380 1 638 . 1 . 1 135 135 ARG H H 1 7.560 . . . . . . . . 149 R H . 51380 1 639 . 1 . 1 135 135 ARG C C 13 177.551 . . . . . . . . 149 R C . 51380 1 640 . 1 . 1 135 135 ARG CA C 13 56.304 . . . . . . . . 149 R CA . 51380 1 641 . 1 . 1 135 135 ARG CB C 13 26.659 . . . . . . . . 149 R CB . 51380 1 642 . 1 . 1 135 135 ARG N N 15 120.345 . . . . . . . . 149 R N . 51380 1 643 . 1 . 1 136 136 GLY H H 1 7.354 . . . . . . . . 150 G H . 51380 1 644 . 1 . 1 136 136 GLY C C 13 170.962 . . . . . . . . 150 G C . 51380 1 645 . 1 . 1 136 136 GLY CA C 13 44.932 . . . . . . . . 150 G CA . 51380 1 646 . 1 . 1 136 136 GLY N N 15 108.229 . . . . . . . . 150 G N . 51380 1 647 . 1 . 1 137 137 ARG H H 1 7.420 . . . . . . . . 151 R H . 51380 1 648 . 1 . 1 137 137 ARG C C 13 175.767 . . . . . . . . 151 R C . 51380 1 649 . 1 . 1 137 137 ARG CA C 13 55.268 . . . . . . . . 151 R CA . 51380 1 650 . 1 . 1 137 137 ARG CB C 13 25.867 . . . . . . . . 151 R CB . 51380 1 651 . 1 . 1 137 137 ARG N N 15 121.510 . . . . . . . . 151 R N . 51380 1 652 . 1 . 1 138 138 GLN H H 1 7.885 . . . . . . . . 152 Q H . 51380 1 653 . 1 . 1 138 138 GLN C C 13 176.361 . . . . . . . . 152 Q C . 51380 1 654 . 1 . 1 138 138 GLN CA C 13 55.384 . . . . . . . . 152 Q CA . 51380 1 655 . 1 . 1 138 138 GLN CB C 13 24.510 . . . . . . . . 152 Q CB . 51380 1 656 . 1 . 1 138 138 GLN N N 15 117.469 . . . . . . . . 152 Q N . 51380 1 657 . 1 . 1 139 139 LEU H H 1 7.450 . . . . . . . . 153 L H . 51380 1 658 . 1 . 1 139 139 LEU C C 13 175.390 . . . . . . . . 153 L C . 51380 1 659 . 1 . 1 139 139 LEU CA C 13 54.308 . . . . . . . . 153 L CA . 51380 1 660 . 1 . 1 139 139 LEU CB C 13 36.906 . . . . . . . . 153 L CB . 51380 1 661 . 1 . 1 139 139 LEU N N 15 122.262 . . . . . . . . 153 L N . 51380 1 662 . 1 . 1 140 140 ALA H H 1 8.018 . . . . . . . . 154 A H . 51380 1 663 . 1 . 1 140 140 ALA C C 13 176.807 . . . . . . . . 154 A C . 51380 1 664 . 1 . 1 140 140 ALA CA C 13 52.913 . . . . . . . . 154 A CA . 51380 1 665 . 1 . 1 140 140 ALA CB C 13 14.759 . . . . . . . . 154 A CB . 51380 1 666 . 1 . 1 140 140 ALA N N 15 121.391 . . . . . . . . 154 A N . 51380 1 667 . 1 . 1 141 141 ASP H H 1 8.238 . . . . . . . . 155 D H . 51380 1 668 . 1 . 1 141 141 ASP C C 13 176.273 . . . . . . . . 155 D C . 51380 1 669 . 1 . 1 141 141 ASP CA C 13 53.833 . . . . . . . . 155 D CA . 51380 1 670 . 1 . 1 141 141 ASP CB C 13 36.671 . . . . . . . . 155 D CB . 51380 1 671 . 1 . 1 141 141 ASP N N 15 117.280 . . . . . . . . 155 D N . 51380 1 672 . 1 . 1 142 142 HIS H H 1 7.740 . . . . . . . . 156 H H . 51380 1 673 . 1 . 1 142 142 HIS C C 13 174.524 . . . . . . . . 156 H C . 51380 1 674 . 1 . 1 142 142 HIS CA C 13 55.907 . . . . . . . . 156 H CA . 51380 1 675 . 1 . 1 142 142 HIS CB C 13 26.693 . . . . . . . . 156 H CB . 51380 1 676 . 1 . 1 142 142 HIS N N 15 120.419 . . . . . . . . 156 H N . 51380 1 677 . 1 . 1 143 143 LEU H H 1 7.671 . . . . . . . . 157 L H . 51380 1 678 . 1 . 1 143 143 LEU C C 13 173.457 . . . . . . . . 157 L C . 51380 1 679 . 1 . 1 143 143 LEU CA C 13 51.455 . . . . . . . . 157 L CA . 51380 1 680 . 1 . 1 143 143 LEU CB C 13 36.787 . . . . . . . . 157 L CB . 51380 1 681 . 1 . 1 143 143 LEU N N 15 116.454 . . . . . . . . 157 L N . 51380 1 682 . 1 . 1 144 144 GLY H H 1 7.472 . . . . . . . . 158 G H . 51380 1 683 . 1 . 1 144 144 GLY C C 13 172.085 . . . . . . . . 158 G C . 51380 1 684 . 1 . 1 144 144 GLY CA C 13 42.609 . . . . . . . . 158 G CA . 51380 1 685 . 1 . 1 144 144 GLY N N 15 108.042 . . . . . . . . 158 G N . 51380 1 686 . 1 . 1 145 145 PHE H H 1 8.221 . . . . . . . . 159 F H . 51380 1 687 . 1 . 1 145 145 PHE C C 13 173.882 . . . . . . . . 159 F C . 51380 1 688 . 1 . 1 145 145 PHE CA C 13 47.312 . . . . . . . . 159 F CA . 51380 1 689 . 1 . 1 145 145 PHE CB C 13 37.297 . . . . . . . . 159 F CB . 51380 1 690 . 1 . 1 145 145 PHE N N 15 120.691 . . . . . . . . 159 F N . 51380 1 691 . 1 . 1 146 146 GLU H H 1 7.947 . . . . . . . . 160 E H . 51380 1 692 . 1 . 1 146 146 GLU C C 13 172.037 . . . . . . . . 160 E C . 51380 1 693 . 1 . 1 146 146 GLU CA C 13 53.657 . . . . . . . . 160 E CA . 51380 1 694 . 1 . 1 146 146 GLU CB C 13 26.775 . . . . . . . . 160 E CB . 51380 1 695 . 1 . 1 146 146 GLU N N 15 121.437 . . . . . . . . 160 E N . 51380 1 696 . 1 . 1 147 147 PHE H H 1 8.011 . . . . . . . . 161 F H . 51380 1 697 . 1 . 1 147 147 PHE C C 13 171.488 . . . . . . . . 161 F C . 51380 1 698 . 1 . 1 147 147 PHE CA C 13 53.621 . . . . . . . . 161 F CA . 51380 1 699 . 1 . 1 147 147 PHE CB C 13 40.042 . . . . . . . . 161 F CB . 51380 1 700 . 1 . 1 147 147 PHE N N 15 121.440 . . . . . . . . 161 F N . 51380 1 701 . 1 . 1 148 148 PHE H H 1 8.039 . . . . . . . . 162 F H . 51380 1 702 . 1 . 1 148 148 PHE C C 13 171.217 . . . . . . . . 162 F C . 51380 1 703 . 1 . 1 148 148 PHE CA C 13 54.195 . . . . . . . . 162 F CA . 51380 1 704 . 1 . 1 148 148 PHE CB C 13 41.105 . . . . . . . . 162 F CB . 51380 1 705 . 1 . 1 148 148 PHE N N 15 125.642 . . . . . . . . 162 F N . 51380 1 706 . 1 . 1 149 149 GLU H H 1 7.920 . . . . . . . . 163 E H . 51380 1 707 . 1 . 1 149 149 GLU C C 13 173.351 . . . . . . . . 163 E C . 51380 1 708 . 1 . 1 149 149 GLU CA C 13 52.090 . . . . . . . . 163 E CA . 51380 1 709 . 1 . 1 149 149 GLU CB C 13 27.931 . . . . . . . . 163 E CB . 51380 1 710 . 1 . 1 149 149 GLU N N 15 116.100 . . . . . . . . 163 E N . 51380 1 711 . 1 . 1 150 150 ALA H H 1 8.842 . . . . . . . . 164 A H . 51380 1 712 . 1 . 1 150 150 ALA C C 13 172.483 . . . . . . . . 164 A C . 51380 1 713 . 1 . 1 150 150 ALA CA C 13 47.234 . . . . . . . . 164 A CA . 51380 1 714 . 1 . 1 150 150 ALA CB C 13 22.412 . . . . . . . . 164 A CB . 51380 1 715 . 1 . 1 150 150 ALA N N 15 124.321 . . . . . . . . 164 A N . 51380 1 716 . 1 . 1 151 151 SER H H 1 8.767 . . . . . . . . 165 S H . 51380 1 717 . 1 . 1 151 151 SER C C 13 172.759 . . . . . . . . 165 S C . 51380 1 718 . 1 . 1 151 151 SER CA C 13 53.555 . . . . . . . . 165 S CA . 51380 1 719 . 1 . 1 151 151 SER CB C 13 61.723 . . . . . . . . 165 S CB . 51380 1 720 . 1 . 1 151 151 SER N N 15 110.636 . . . . . . . . 165 S N . 51380 1 721 . 1 . 1 152 152 ALA H H 1 9.152 . . . . . . . . 166 A H . 51380 1 722 . 1 . 1 152 152 ALA C C 13 175.471 . . . . . . . . 166 A C . 51380 1 723 . 1 . 1 152 152 ALA CA C 13 52.332 . . . . . . . . 166 A CA . 51380 1 724 . 1 . 1 152 152 ALA CB C 13 14.516 . . . . . . . . 166 A CB . 51380 1 725 . 1 . 1 152 152 ALA N N 15 134.918 . . . . . . . . 166 A N . 51380 1 726 . 1 . 1 153 153 LYS H H 1 7.083 . . . . . . . . 167 K H . 51380 1 727 . 1 . 1 153 153 LYS C C 13 174.269 . . . . . . . . 167 K C . 51380 1 728 . 1 . 1 153 153 LYS CA C 13 55.690 . . . . . . . . 167 K CA . 51380 1 729 . 1 . 1 153 153 LYS CB C 13 30.198 . . . . . . . . 167 K CB . 51380 1 730 . 1 . 1 153 153 LYS N N 15 118.479 . . . . . . . . 167 K N . 51380 1 731 . 1 . 1 154 154 ASP H H 1 7.630 . . . . . . . . 168 D H . 51380 1 732 . 1 . 1 154 154 ASP C C 13 172.512 . . . . . . . . 168 D C . 51380 1 733 . 1 . 1 154 154 ASP CA C 13 50.512 . . . . . . . . 168 D CA . 51380 1 734 . 1 . 1 154 154 ASP CB C 13 36.767 . . . . . . . . 168 D CB . 51380 1 735 . 1 . 1 154 154 ASP N N 15 115.985 . . . . . . . . 168 D N . 51380 1 736 . 1 . 1 155 155 ASN H H 1 7.274 . . . . . . . . 169 N H . 51380 1 737 . 1 . 1 155 155 ASN C C 13 170.642 . . . . . . . . 169 N C . 51380 1 738 . 1 . 1 155 155 ASN CA C 13 49.984 . . . . . . . . 169 N CA . 51380 1 739 . 1 . 1 155 155 ASN CB C 13 32.999 . . . . . . . . 169 N CB . 51380 1 740 . 1 . 1 155 155 ASN N N 15 118.530 . . . . . . . . 169 N N . 51380 1 741 . 1 . 1 156 156 ILE H H 1 7.975 . . . . . . . . 170 I H . 51380 1 742 . 1 . 1 156 156 ILE C C 13 173.422 . . . . . . . . 170 I C . 51380 1 743 . 1 . 1 156 156 ILE CA C 13 56.107 . . . . . . . . 170 I CA . 51380 1 744 . 1 . 1 156 156 ILE CB C 13 35.893 . . . . . . . . 170 I CB . 51380 1 745 . 1 . 1 156 156 ILE N N 15 118.742 . . . . . . . . 170 I N . 51380 1 746 . 1 . 1 157 157 ASN H H 1 8.760 . . . . . . . . 171 N H . 51380 1 747 . 1 . 1 157 157 ASN C C 13 170.923 . . . . . . . . 171 N C . 51380 1 748 . 1 . 1 157 157 ASN CA C 13 50.808 . . . . . . . . 171 N CA . 51380 1 749 . 1 . 1 157 157 ASN CB C 13 32.808 . . . . . . . . 171 N CB . 51380 1 750 . 1 . 1 157 157 ASN N N 15 121.432 . . . . . . . . 171 N N . 51380 1 751 . 1 . 1 158 158 VAL H H 1 7.911 . . . . . . . . 172 V H . 51380 1 752 . 1 . 1 158 158 VAL C C 13 173.556 . . . . . . . . 172 V C . 51380 1 753 . 1 . 1 158 158 VAL CA C 13 61.389 . . . . . . . . 172 V CA . 51380 1 754 . 1 . 1 158 158 VAL CB C 13 26.826 . . . . . . . . 172 V CB . 51380 1 755 . 1 . 1 158 158 VAL N N 15 121.669 . . . . . . . . 172 V N . 51380 1 756 . 1 . 1 159 159 LYS H H 1 8.184 . . . . . . . . 173 K H . 51380 1 757 . 1 . 1 159 159 LYS C C 13 175.355 . . . . . . . . 173 K C . 51380 1 758 . 1 . 1 159 159 LYS CA C 13 56.531 . . . . . . . . 173 K CA . 51380 1 759 . 1 . 1 159 159 LYS CB C 13 28.008 . . . . . . . . 173 K CB . 51380 1 760 . 1 . 1 159 159 LYS N N 15 120.097 . . . . . . . . 173 K N . 51380 1 761 . 1 . 1 160 160 GLN H H 1 8.432 . . . . . . . . 174 Q H . 51380 1 762 . 1 . 1 160 160 GLN C C 13 175.812 . . . . . . . . 174 Q C . 51380 1 763 . 1 . 1 160 160 GLN CA C 13 56.922 . . . . . . . . 174 Q CA . 51380 1 764 . 1 . 1 160 160 GLN CB C 13 23.510 . . . . . . . . 174 Q CB . 51380 1 765 . 1 . 1 160 160 GLN N N 15 115.113 . . . . . . . . 174 Q N . 51380 1 766 . 1 . 1 161 161 THR H H 1 6.514 . . . . . . . . 175 T H . 51380 1 767 . 1 . 1 161 161 THR C C 13 172.390 . . . . . . . . 175 T C . 51380 1 768 . 1 . 1 161 161 THR CA C 13 63.809 . . . . . . . . 175 T CA . 51380 1 769 . 1 . 1 161 161 THR N N 15 116.898 . . . . . . . . 175 T N . 51380 1 770 . 1 . 1 162 162 PHE H H 1 6.514 . . . . . . . . 176 F H . 51380 1 771 . 1 . 1 162 162 PHE C C 13 174.865 . . . . . . . . 176 F C . 51380 1 772 . 1 . 1 162 162 PHE CA C 13 60.464 . . . . . . . . 176 F CA . 51380 1 773 . 1 . 1 162 162 PHE CB C 13 35.645 . . . . . . . . 176 F CB . 51380 1 774 . 1 . 1 162 162 PHE N N 15 117.548 . . . . . . . . 176 F N . 51380 1 775 . 1 . 1 163 163 GLU H H 1 8.244 . . . . . . . . 177 E H . 51380 1 776 . 1 . 1 163 163 GLU C C 13 174.711 . . . . . . . . 177 E C . 51380 1 777 . 1 . 1 163 163 GLU CA C 13 56.780 . . . . . . . . 177 E CA . 51380 1 778 . 1 . 1 163 163 GLU CB C 13 24.892 . . . . . . . . 177 E CB . 51380 1 779 . 1 . 1 163 163 GLU N N 15 115.809 . . . . . . . . 177 E N . 51380 1 780 . 1 . 1 164 164 ARG H H 1 7.423 . . . . . . . . 178 R H . 51380 1 781 . 1 . 1 164 164 ARG C C 13 174.681 . . . . . . . . 178 R C . 51380 1 782 . 1 . 1 164 164 ARG CA C 13 54.005 . . . . . . . . 178 R CA . 51380 1 783 . 1 . 1 164 164 ARG CB C 13 24.843 . . . . . . . . 178 R CB . 51380 1 784 . 1 . 1 164 164 ARG N N 15 117.991 . . . . . . . . 178 R N . 51380 1 785 . 1 . 1 165 165 LEU H H 1 7.440 . . . . . . . . 179 L H . 51380 1 786 . 1 . 1 165 165 LEU C C 13 175.029 . . . . . . . . 179 L C . 51380 1 787 . 1 . 1 165 165 LEU CA C 13 54.052 . . . . . . . . 179 L CA . 51380 1 788 . 1 . 1 165 165 LEU CB C 13 37.210 . . . . . . . . 179 L CB . 51380 1 789 . 1 . 1 165 165 LEU N N 15 118.466 . . . . . . . . 179 L N . 51380 1 790 . 1 . 1 166 166 VAL H H 1 7.819 . . . . . . . . 180 V H . 51380 1 791 . 1 . 1 166 166 VAL C C 13 174.048 . . . . . . . . 180 V C . 51380 1 792 . 1 . 1 166 166 VAL CA C 13 63.821 . . . . . . . . 180 V CA . 51380 1 793 . 1 . 1 166 166 VAL CB C 13 27.307 . . . . . . . . 180 V CB . 51380 1 794 . 1 . 1 166 166 VAL N N 15 116.500 . . . . . . . . 180 V N . 51380 1 795 . 1 . 1 167 167 ASP H H 1 7.750 . . . . . . . . 181 D H . 51380 1 796 . 1 . 1 167 167 ASP C C 13 129.690 . . . . . . . . 181 D C . 51380 1 797 . 1 . 1 167 167 ASP CA C 13 54.180 . . . . . . . . 181 D CA . 51380 1 798 . 1 . 1 167 167 ASP CB C 13 36.276 . . . . . . . . 181 D CB . 51380 1 799 . 1 . 1 167 167 ASP N N 15 119.641 . . . . . . . . 181 D N . 51380 1 800 . 1 . 1 168 168 VAL H H 1 8.018 . . . . . . . . 182 V H . 51380 1 801 . 1 . 1 168 168 VAL C C 13 176.364 . . . . . . . . 182 V C . 51380 1 802 . 1 . 1 168 168 VAL CA C 13 61.701 . . . . . . . . 182 V CA . 51380 1 803 . 1 . 1 168 168 VAL CB C 13 27.616 . . . . . . . . 182 V CB . 51380 1 804 . 1 . 1 168 168 VAL N N 15 115.201 . . . . . . . . 182 V N . 51380 1 805 . 1 . 1 169 169 ILE H H 1 7.753 . . . . . . . . 183 I H . 51380 1 806 . 1 . 1 169 169 ILE C C 13 175.238 . . . . . . . . 183 I C . 51380 1 807 . 1 . 1 169 169 ILE CA C 13 61.672 . . . . . . . . 183 I CA . 51380 1 808 . 1 . 1 169 169 ILE CB C 13 34.229 . . . . . . . . 183 I CB . 51380 1 809 . 1 . 1 169 169 ILE N N 15 121.413 . . . . . . . . 183 I N . 51380 1 810 . 1 . 1 170 170 ALA H H 1 8.040 . . . . . . . . 184 A H . 51380 1 811 . 1 . 1 170 170 ALA C C 13 175.529 . . . . . . . . 184 A C . 51380 1 812 . 1 . 1 170 170 ALA CA C 13 50.648 . . . . . . . . 184 A CA . 51380 1 813 . 1 . 1 170 170 ALA CB C 13 14.673 . . . . . . . . 184 A CB . 51380 1 814 . 1 . 1 170 170 ALA N N 15 120.693 . . . . . . . . 184 A N . 51380 1 815 . 1 . 1 171 171 GLU H H 1 7.277 . . . . . . . . 185 E H . 51380 1 816 . 1 . 1 171 171 GLU C C 13 173.117 . . . . . . . . 185 E C . 51380 1 817 . 1 . 1 171 171 GLU CA C 13 53.260 . . . . . . . . 185 E CA . 51380 1 818 . 1 . 1 171 171 GLU CB C 13 26.317 . . . . . . . . 185 E CB . 51380 1 819 . 1 . 1 171 171 GLU N N 15 116.696 . . . . . . . . 185 E N . 51380 1 820 . 1 . 1 172 172 LYS H H 1 7.247 . . . . . . . . 186 K H . 51380 1 821 . 1 . 1 172 172 LYS C C 13 178.926 . . . . . . . . 186 K C . 51380 1 822 . 1 . 1 172 172 LYS CA C 13 54.764 . . . . . . . . 186 K CA . 51380 1 823 . 1 . 1 172 172 LYS CB C 13 29.088 . . . . . . . . 186 K CB . 51380 1 824 . 1 . 1 172 172 LYS N N 15 126.315 . . . . . . . . 186 K N . 51380 1 stop_ save_