data_28047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28047 _Entry.Title ; RalA.GDP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-25 _Entry.Accession_date 2019-11-25 _Entry.Last_release_date 2019-11-25 _Entry.Original_release_date 2019-11-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assignments of RalA bound to GDP, truncated at residue 184' _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 Arooj Shafiq . . . . 28047 2 Darerca Owen . . . . 28047 3 Helen Mott . R. . . 28047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 28047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 171 28047 '1H chemical shifts' 708 28047 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-04-17 2019-11-25 update BMRB 'update entry citation' 28047 1 . . 2020-02-26 2019-11-25 original author 'original release' 28047 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28046 RalA.GMPPNP 28047 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28047 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31916136 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR resonance assignments for the active and inactive conformations of the small G protein RalA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _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 87 _Citation.Page_last 91 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Arooj Shafiq . . . . 28047 1 2 Louise Campbell . J. . . 28047 1 3 Darerca Owen . . . . 28047 1 4 Helen Mott . R. . . 28047 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28047 _Assembly.ID 1 _Assembly.Name RalA.GDP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 RalA 1 $RalA A . yes native no no . . . 28047 1 2 GDP 2 $entity_GDP A . yes native no no . . . 28047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RalA _Entity.Sf_category entity _Entity.Sf_framecode RalA _Entity.Entry_ID 28047 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RalA _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 ; MAANKPKGQNSLALHKVIMV GSGGVGKSALTLQFMYDEFV EDYEPTKADSYRKKVVLDGE EVQIDILDTAGQEDYAAIRD NYFRSGEGFLCVFSITEMES FAATADFREQILRVKEDENV PFLLVGNKSDLEDKRQVSVE EAKNRADQWNVNYVETSAKT RANVDKVFFDLMREIRARKM EDSK ; _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 184 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 28047 1 2 . ALA . 28047 1 3 . ALA . 28047 1 4 . ASN . 28047 1 5 . LYS . 28047 1 6 . PRO . 28047 1 7 . LYS . 28047 1 8 . GLY . 28047 1 9 . GLN . 28047 1 10 . ASN . 28047 1 11 . SER . 28047 1 12 . LEU . 28047 1 13 . ALA . 28047 1 14 . LEU . 28047 1 15 . HIS . 28047 1 16 . LYS . 28047 1 17 . VAL . 28047 1 18 . ILE . 28047 1 19 . MET . 28047 1 20 . VAL . 28047 1 21 . GLY . 28047 1 22 . SER . 28047 1 23 . GLY . 28047 1 24 . GLY . 28047 1 25 . VAL . 28047 1 26 . GLY . 28047 1 27 . LYS . 28047 1 28 . SER . 28047 1 29 . ALA . 28047 1 30 . LEU . 28047 1 31 . THR . 28047 1 32 . LEU . 28047 1 33 . GLN . 28047 1 34 . PHE . 28047 1 35 . MET . 28047 1 36 . TYR . 28047 1 37 . ASP . 28047 1 38 . GLU . 28047 1 39 . PHE . 28047 1 40 . VAL . 28047 1 41 . GLU . 28047 1 42 . ASP . 28047 1 43 . TYR . 28047 1 44 . GLU . 28047 1 45 . PRO . 28047 1 46 . THR . 28047 1 47 . LYS . 28047 1 48 . ALA . 28047 1 49 . ASP . 28047 1 50 . SER . 28047 1 51 . TYR . 28047 1 52 . ARG . 28047 1 53 . LYS . 28047 1 54 . LYS . 28047 1 55 . VAL . 28047 1 56 . VAL . 28047 1 57 . LEU . 28047 1 58 . ASP . 28047 1 59 . GLY . 28047 1 60 . GLU . 28047 1 61 . GLU . 28047 1 62 . VAL . 28047 1 63 . GLN . 28047 1 64 . ILE . 28047 1 65 . ASP . 28047 1 66 . ILE . 28047 1 67 . LEU . 28047 1 68 . ASP . 28047 1 69 . THR . 28047 1 70 . ALA . 28047 1 71 . GLY . 28047 1 72 . GLN . 28047 1 73 . GLU . 28047 1 74 . ASP . 28047 1 75 . TYR . 28047 1 76 . ALA . 28047 1 77 . ALA . 28047 1 78 . ILE . 28047 1 79 . ARG . 28047 1 80 . ASP . 28047 1 81 . ASN . 28047 1 82 . TYR . 28047 1 83 . PHE . 28047 1 84 . ARG . 28047 1 85 . SER . 28047 1 86 . GLY . 28047 1 87 . GLU . 28047 1 88 . GLY . 28047 1 89 . PHE . 28047 1 90 . LEU . 28047 1 91 . CYS . 28047 1 92 . VAL . 28047 1 93 . PHE . 28047 1 94 . SER . 28047 1 95 . ILE . 28047 1 96 . THR . 28047 1 97 . GLU . 28047 1 98 . MET . 28047 1 99 . GLU . 28047 1 100 . SER . 28047 1 101 . PHE . 28047 1 102 . ALA . 28047 1 103 . ALA . 28047 1 104 . THR . 28047 1 105 . ALA . 28047 1 106 . ASP . 28047 1 107 . PHE . 28047 1 108 . ARG . 28047 1 109 . GLU . 28047 1 110 . GLN . 28047 1 111 . ILE . 28047 1 112 . LEU . 28047 1 113 . ARG . 28047 1 114 . VAL . 28047 1 115 . LYS . 28047 1 116 . GLU . 28047 1 117 . ASP . 28047 1 118 . GLU . 28047 1 119 . ASN . 28047 1 120 . VAL . 28047 1 121 . PRO . 28047 1 122 . PHE . 28047 1 123 . LEU . 28047 1 124 . LEU . 28047 1 125 . VAL . 28047 1 126 . GLY . 28047 1 127 . ASN . 28047 1 128 . LYS . 28047 1 129 . SER . 28047 1 130 . ASP . 28047 1 131 . LEU . 28047 1 132 . GLU . 28047 1 133 . ASP . 28047 1 134 . LYS . 28047 1 135 . ARG . 28047 1 136 . GLN . 28047 1 137 . VAL . 28047 1 138 . SER . 28047 1 139 . VAL . 28047 1 140 . GLU . 28047 1 141 . GLU . 28047 1 142 . ALA . 28047 1 143 . LYS . 28047 1 144 . ASN . 28047 1 145 . ARG . 28047 1 146 . ALA . 28047 1 147 . ASP . 28047 1 148 . GLN . 28047 1 149 . TRP . 28047 1 150 . ASN . 28047 1 151 . VAL . 28047 1 152 . ASN . 28047 1 153 . TYR . 28047 1 154 . VAL . 28047 1 155 . GLU . 28047 1 156 . THR . 28047 1 157 . SER . 28047 1 158 . ALA . 28047 1 159 . LYS . 28047 1 160 . THR . 28047 1 161 . ARG . 28047 1 162 . ALA . 28047 1 163 . ASN . 28047 1 164 . VAL . 28047 1 165 . ASP . 28047 1 166 . LYS . 28047 1 167 . VAL . 28047 1 168 . PHE . 28047 1 169 . PHE . 28047 1 170 . ASP . 28047 1 171 . LEU . 28047 1 172 . MET . 28047 1 173 . ARG . 28047 1 174 . GLU . 28047 1 175 . ILE . 28047 1 176 . ARG . 28047 1 177 . ALA . 28047 1 178 . ARG . 28047 1 179 . LYS . 28047 1 180 . MET . 28047 1 181 . GLU . 28047 1 182 . ASP . 28047 1 183 . SER . 28047 1 184 . LYS . 28047 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 28047 1 . ALA 2 2 28047 1 . ALA 3 3 28047 1 . ASN 4 4 28047 1 . LYS 5 5 28047 1 . PRO 6 6 28047 1 . LYS 7 7 28047 1 . GLY 8 8 28047 1 . GLN 9 9 28047 1 . ASN 10 10 28047 1 . SER 11 11 28047 1 . LEU 12 12 28047 1 . ALA 13 13 28047 1 . LEU 14 14 28047 1 . HIS 15 15 28047 1 . LYS 16 16 28047 1 . VAL 17 17 28047 1 . ILE 18 18 28047 1 . MET 19 19 28047 1 . VAL 20 20 28047 1 . GLY 21 21 28047 1 . SER 22 22 28047 1 . GLY 23 23 28047 1 . GLY 24 24 28047 1 . VAL 25 25 28047 1 . GLY 26 26 28047 1 . LYS 27 27 28047 1 . SER 28 28 28047 1 . ALA 29 29 28047 1 . LEU 30 30 28047 1 . THR 31 31 28047 1 . LEU 32 32 28047 1 . GLN 33 33 28047 1 . PHE 34 34 28047 1 . MET 35 35 28047 1 . TYR 36 36 28047 1 . ASP 37 37 28047 1 . GLU 38 38 28047 1 . PHE 39 39 28047 1 . VAL 40 40 28047 1 . GLU 41 41 28047 1 . ASP 42 42 28047 1 . TYR 43 43 28047 1 . GLU 44 44 28047 1 . PRO 45 45 28047 1 . THR 46 46 28047 1 . LYS 47 47 28047 1 . ALA 48 48 28047 1 . ASP 49 49 28047 1 . SER 50 50 28047 1 . TYR 51 51 28047 1 . ARG 52 52 28047 1 . LYS 53 53 28047 1 . LYS 54 54 28047 1 . VAL 55 55 28047 1 . VAL 56 56 28047 1 . LEU 57 57 28047 1 . ASP 58 58 28047 1 . GLY 59 59 28047 1 . GLU 60 60 28047 1 . GLU 61 61 28047 1 . VAL 62 62 28047 1 . GLN 63 63 28047 1 . ILE 64 64 28047 1 . ASP 65 65 28047 1 . ILE 66 66 28047 1 . LEU 67 67 28047 1 . ASP 68 68 28047 1 . THR 69 69 28047 1 . ALA 70 70 28047 1 . GLY 71 71 28047 1 . GLN 72 72 28047 1 . GLU 73 73 28047 1 . ASP 74 74 28047 1 . TYR 75 75 28047 1 . ALA 76 76 28047 1 . ALA 77 77 28047 1 . ILE 78 78 28047 1 . ARG 79 79 28047 1 . ASP 80 80 28047 1 . ASN 81 81 28047 1 . TYR 82 82 28047 1 . PHE 83 83 28047 1 . ARG 84 84 28047 1 . SER 85 85 28047 1 . GLY 86 86 28047 1 . GLU 87 87 28047 1 . GLY 88 88 28047 1 . PHE 89 89 28047 1 . LEU 90 90 28047 1 . CYS 91 91 28047 1 . VAL 92 92 28047 1 . PHE 93 93 28047 1 . SER 94 94 28047 1 . ILE 95 95 28047 1 . THR 96 96 28047 1 . GLU 97 97 28047 1 . MET 98 98 28047 1 . GLU 99 99 28047 1 . SER 100 100 28047 1 . PHE 101 101 28047 1 . ALA 102 102 28047 1 . ALA 103 103 28047 1 . THR 104 104 28047 1 . ALA 105 105 28047 1 . ASP 106 106 28047 1 . PHE 107 107 28047 1 . ARG 108 108 28047 1 . GLU 109 109 28047 1 . GLN 110 110 28047 1 . ILE 111 111 28047 1 . LEU 112 112 28047 1 . ARG 113 113 28047 1 . VAL 114 114 28047 1 . LYS 115 115 28047 1 . GLU 116 116 28047 1 . ASP 117 117 28047 1 . GLU 118 118 28047 1 . ASN 119 119 28047 1 . VAL 120 120 28047 1 . PRO 121 121 28047 1 . PHE 122 122 28047 1 . LEU 123 123 28047 1 . LEU 124 124 28047 1 . VAL 125 125 28047 1 . GLY 126 126 28047 1 . ASN 127 127 28047 1 . LYS 128 128 28047 1 . SER 129 129 28047 1 . ASP 130 130 28047 1 . LEU 131 131 28047 1 . GLU 132 132 28047 1 . ASP 133 133 28047 1 . LYS 134 134 28047 1 . ARG 135 135 28047 1 . GLN 136 136 28047 1 . VAL 137 137 28047 1 . SER 138 138 28047 1 . VAL 139 139 28047 1 . GLU 140 140 28047 1 . GLU 141 141 28047 1 . ALA 142 142 28047 1 . LYS 143 143 28047 1 . ASN 144 144 28047 1 . ARG 145 145 28047 1 . ALA 146 146 28047 1 . ASP 147 147 28047 1 . GLN 148 148 28047 1 . TRP 149 149 28047 1 . ASN 150 150 28047 1 . VAL 151 151 28047 1 . ASN 152 152 28047 1 . TYR 153 153 28047 1 . VAL 154 154 28047 1 . GLU 155 155 28047 1 . THR 156 156 28047 1 . SER 157 157 28047 1 . ALA 158 158 28047 1 . LYS 159 159 28047 1 . THR 160 160 28047 1 . ARG 161 161 28047 1 . ALA 162 162 28047 1 . ASN 163 163 28047 1 . VAL 164 164 28047 1 . ASP 165 165 28047 1 . LYS 166 166 28047 1 . VAL 167 167 28047 1 . PHE 168 168 28047 1 . PHE 169 169 28047 1 . ASP 170 170 28047 1 . LEU 171 171 28047 1 . MET 172 172 28047 1 . ARG 173 173 28047 1 . GLU 174 174 28047 1 . ILE 175 175 28047 1 . ARG 176 176 28047 1 . ALA 177 177 28047 1 . ARG 178 178 28047 1 . LYS 179 179 28047 1 . MET 180 180 28047 1 . GLU 181 181 28047 1 . ASP 182 182 28047 1 . SER 183 183 28047 1 . LYS 184 184 28047 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 28047 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name GUANOSINE-5'-DIPHOSPHATE _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 28047 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 28047 2 GDP 'Three letter code' 28047 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GDP $chem_comp_GDP 28047 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28047 _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 $RalA . 9490 organism . 'Saguinus Oedipus' 'cotton-top tamarin' . . Eukaryota metazoa Saguinus Oedipus . . . . . . . . . . . . . 28047 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 28047 _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 $RalA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGex6P . . . 28047 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 28047 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 28047 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 28047 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 28047 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 28047 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 28047 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 28047 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 28047 GDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 28047 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 28047 GDP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 28047 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 28047 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 28047 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 28047 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 28047 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 28047 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 28047 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 28047 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 28047 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 28047 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 28047 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 28047 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 28047 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 28047 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 28047 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 28047 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 28047 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 28047 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 28047 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 28047 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 28047 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 28047 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 28047 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 28047 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 28047 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 28047 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 28047 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 28047 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 28047 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 28047 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 28047 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 28047 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 28047 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 28047 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 28047 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 28047 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 28047 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 28047 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 28047 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 28047 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 28047 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 28047 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 28047 GDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B no N 1 . 28047 GDP 2 . SING PB O2B no N 2 . 28047 GDP 3 . SING PB O3B no N 3 . 28047 GDP 4 . SING PB O3A no N 4 . 28047 GDP 5 . SING O2B HOB2 no N 5 . 28047 GDP 6 . SING O3B HOB3 no N 6 . 28047 GDP 7 . SING O3A PA no N 7 . 28047 GDP 8 . DOUB PA O1A no N 8 . 28047 GDP 9 . SING PA O2A no N 9 . 28047 GDP 10 . SING PA O5' no N 10 . 28047 GDP 11 . SING O2A HOA2 no N 11 . 28047 GDP 12 . SING O5' C5' no N 12 . 28047 GDP 13 . SING C5' C4' no N 13 . 28047 GDP 14 . SING C5' H5' no N 14 . 28047 GDP 15 . SING C5' H5'' no N 15 . 28047 GDP 16 . SING C4' O4' no N 16 . 28047 GDP 17 . SING C4' C3' no N 17 . 28047 GDP 18 . SING C4' H4' no N 18 . 28047 GDP 19 . SING O4' C1' no N 19 . 28047 GDP 20 . SING C3' O3' no N 20 . 28047 GDP 21 . SING C3' C2' no N 21 . 28047 GDP 22 . SING C3' H3' no N 22 . 28047 GDP 23 . SING O3' HO3' no N 23 . 28047 GDP 24 . SING C2' O2' no N 24 . 28047 GDP 25 . SING C2' C1' no N 25 . 28047 GDP 26 . SING C2' H2' no N 26 . 28047 GDP 27 . SING O2' HO2' no N 27 . 28047 GDP 28 . SING C1' N9 no N 28 . 28047 GDP 29 . SING C1' H1' no N 29 . 28047 GDP 30 . SING N9 C8 yes N 30 . 28047 GDP 31 . SING N9 C4 yes N 31 . 28047 GDP 32 . DOUB C8 N7 yes N 32 . 28047 GDP 33 . SING C8 H8 no N 33 . 28047 GDP 34 . SING N7 C5 yes N 34 . 28047 GDP 35 . SING C5 C6 no N 35 . 28047 GDP 36 . DOUB C5 C4 yes N 36 . 28047 GDP 37 . DOUB C6 O6 no N 37 . 28047 GDP 38 . SING C6 N1 no N 38 . 28047 GDP 39 . SING N1 C2 no N 39 . 28047 GDP 40 . SING N1 HN1 no N 40 . 28047 GDP 41 . SING C2 N2 no N 41 . 28047 GDP 42 . DOUB C2 N3 no N 42 . 28047 GDP 43 . SING N2 HN21 no N 43 . 28047 GDP 44 . SING N2 HN22 no N 44 . 28047 GDP 45 . SING N3 C4 no N 45 . 28047 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28047 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 RalA [U-15N] . . 1 $RalA . . 0.75 . . mM 0.1 . . . 28047 1 2 GDP 'natural abundance' . . 2 $entity_GDP . . 0.75 . . mM 0.1 . . . 28047 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 28047 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 28047 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 28047 1 pH 7.6 . pH 28047 1 pressure 1 . atm 28047 1 temperature 298 . K 28047 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 28047 _Software.ID 1 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 28047 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28047 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28047 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28047 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 28047 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28047 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28047 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28047 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28047 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28047 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28047 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28047 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28047 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 28047 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_Protein _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Protein _Assigned_chem_shift_list.Entry_ID 28047 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28047 1 2 '3D 1H-15N NOESY' . . . 28047 1 3 '3D 1H-15N TOCSY' . . . 28047 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 12 12 LEU H H 1 8.193 0.002 . 1 . . . . . 12 Leu H . 28047 1 2 . 1 . 1 12 12 LEU HA H 1 4.173 0.000 . 1 . . . . . 12 Leu HA . 28047 1 3 . 1 . 1 12 12 LEU N N 15 123.481 0.031 . 1 . . . . . 12 Leu N . 28047 1 4 . 1 . 1 13 13 ALA H H 1 8.290 0.002 . 1 . . . . . 13 Ala H . 28047 1 5 . 1 . 1 13 13 ALA HA H 1 4.116 0.034 . 1 . . . . . 13 Ala HA . 28047 1 6 . 1 . 1 13 13 ALA HB1 H 1 1.155 0.006 . 1 . . . . . 13 Ala HB1 . 28047 1 7 . 1 . 1 13 13 ALA HB2 H 1 1.155 0.006 . 1 . . . . . 13 Ala HB2 . 28047 1 8 . 1 . 1 13 13 ALA HB3 H 1 1.155 0.006 . 1 . . . . . 13 Ala HB3 . 28047 1 9 . 1 . 1 13 13 ALA N N 15 122.727 0.016 . 1 . . . . . 13 Ala N . 28047 1 10 . 1 . 1 14 14 LEU H H 1 7.207 0.002 . 1 . . . . . 14 Leu H . 28047 1 11 . 1 . 1 14 14 LEU HA H 1 4.871 0.001 . 1 . . . . . 14 Leu HA . 28047 1 12 . 1 . 1 14 14 LEU HB2 H 1 1.138 0.000 . 2 . . . . . 14 Leu HB2 . 28047 1 13 . 1 . 1 14 14 LEU HB3 H 1 1.448 0.000 . 2 . . . . . 14 Leu HB3 . 28047 1 14 . 1 . 1 14 14 LEU N N 15 122.779 0.020 . 1 . . . . . 14 Leu N . 28047 1 15 . 1 . 1 15 15 HIS H H 1 8.549 0.003 . 1 . . . . . 15 His H . 28047 1 16 . 1 . 1 15 15 HIS HA H 1 5.306 0.007 . 1 . . . . . 15 His HA . 28047 1 17 . 1 . 1 15 15 HIS N N 15 125.588 0.015 . 1 . . . . . 15 His N . 28047 1 18 . 1 . 1 16 16 LYS H H 1 8.664 0.002 . 1 . . . . . 16 Lys H . 28047 1 19 . 1 . 1 16 16 LYS N N 15 123.862 0.036 . 1 . . . . . 16 Lys N . 28047 1 20 . 1 . 1 17 17 VAL H H 1 9.432 0.003 . 1 . . . . . 17 Val H . 28047 1 21 . 1 . 1 17 17 VAL HA H 1 4.329 0.010 . 1 . . . . . 17 Val HA . 28047 1 22 . 1 . 1 17 17 VAL HB H 1 1.845 0.005 . 1 . . . . . 17 Val HB . 28047 1 23 . 1 . 1 17 17 VAL HG11 H 1 0.645 0.000 . 1 . . . . . 17 Val HG11 . 28047 1 24 . 1 . 1 17 17 VAL HG12 H 1 0.645 0.000 . 1 . . . . . 17 Val HG12 . 28047 1 25 . 1 . 1 17 17 VAL HG13 H 1 0.645 0.000 . 1 . . . . . 17 Val HG13 . 28047 1 26 . 1 . 1 17 17 VAL HG21 H 1 0.645 0.000 . 1 . . . . . 17 Val HG21 . 28047 1 27 . 1 . 1 17 17 VAL HG22 H 1 0.645 0.000 . 1 . . . . . 17 Val HG22 . 28047 1 28 . 1 . 1 17 17 VAL HG23 H 1 0.645 0.000 . 1 . . . . . 17 Val HG23 . 28047 1 29 . 1 . 1 17 17 VAL N N 15 126.603 0.033 . 1 . . . . . 17 Val N . 28047 1 30 . 1 . 1 18 18 ILE H H 1 8.004 0.002 . 1 . . . . . 18 Ile H . 28047 1 31 . 1 . 1 18 18 ILE HA H 1 4.608 0.004 . 1 . . . . . 18 Ile HA . 28047 1 32 . 1 . 1 18 18 ILE HB H 1 1.687 0.000 . 1 . . . . . 18 Ile HB . 28047 1 33 . 1 . 1 18 18 ILE HD11 H 1 0.621 0.000 . 1 . . . . . 18 Ile HD11 . 28047 1 34 . 1 . 1 18 18 ILE HD12 H 1 0.621 0.000 . 1 . . . . . 18 Ile HD12 . 28047 1 35 . 1 . 1 18 18 ILE HD13 H 1 0.621 0.000 . 1 . . . . . 18 Ile HD13 . 28047 1 36 . 1 . 1 18 18 ILE N N 15 125.503 0.020 . 1 . . . . . 18 Ile N . 28047 1 37 . 1 . 1 19 19 MET H H 1 8.516 0.002 . 1 . . . . . 19 Met H . 28047 1 38 . 1 . 1 19 19 MET HA H 1 5.057 0.000 . 1 . . . . . 19 Met HA . 28047 1 39 . 1 . 1 19 19 MET HB2 H 1 1.687 0.000 . 2 . . . . . 19 Met HB2 . 28047 1 40 . 1 . 1 19 19 MET HB3 H 1 2.374 0.000 . 2 . . . . . 19 Met HB3 . 28047 1 41 . 1 . 1 19 19 MET HE1 H 1 1.854 0.000 . 1 . . . . . 19 Met HE1 . 28047 1 42 . 1 . 1 19 19 MET HE2 H 1 1.854 0.000 . 1 . . . . . 19 Met HE2 . 28047 1 43 . 1 . 1 19 19 MET HE3 H 1 1.854 0.000 . 1 . . . . . 19 Met HE3 . 28047 1 44 . 1 . 1 19 19 MET N N 15 123.769 0.032 . 1 . . . . . 19 Met N . 28047 1 45 . 1 . 1 20 20 VAL H H 1 8.952 0.003 . 1 . . . . . 20 Val H . 28047 1 46 . 1 . 1 20 20 VAL HA H 1 4.586 0.003 . 1 . . . . . 20 Val HA . 28047 1 47 . 1 . 1 20 20 VAL HB H 1 1.690 0.000 . 1 . . . . . 20 Val HB . 28047 1 48 . 1 . 1 20 20 VAL HG11 H 1 0.671 0.000 . 1 . . . . . 20 Val HG11 . 28047 1 49 . 1 . 1 20 20 VAL HG12 H 1 0.671 0.000 . 1 . . . . . 20 Val HG12 . 28047 1 50 . 1 . 1 20 20 VAL HG13 H 1 0.671 0.000 . 1 . . . . . 20 Val HG13 . 28047 1 51 . 1 . 1 20 20 VAL HG21 H 1 0.671 0.000 . 1 . . . . . 20 Val HG21 . 28047 1 52 . 1 . 1 20 20 VAL HG22 H 1 0.671 0.000 . 1 . . . . . 20 Val HG22 . 28047 1 53 . 1 . 1 20 20 VAL HG23 H 1 0.671 0.000 . 1 . . . . . 20 Val HG23 . 28047 1 54 . 1 . 1 20 20 VAL N N 15 119.103 0.062 . 1 . . . . . 20 Val N . 28047 1 55 . 1 . 1 21 21 GLY H H 1 6.781 0.001 . 1 . . . . . 21 Gly H . 28047 1 56 . 1 . 1 21 21 GLY N N 15 108.963 0.008 . 1 . . . . . 21 Gly N . 28047 1 57 . 1 . 1 22 22 SER H H 1 9.820 0.003 . 1 . . . . . 22 Ser H . 28047 1 58 . 1 . 1 22 22 SER HA H 1 4.441 0.007 . 1 . . . . . 22 Ser HA . 28047 1 59 . 1 . 1 22 22 SER N N 15 119.950 0.036 . 1 . . . . . 22 Ser N . 28047 1 60 . 1 . 1 23 23 GLY H H 1 8.690 0.001 . 1 . . . . . 23 Gly H . 28047 1 61 . 1 . 1 23 23 GLY N N 15 108.198 0.008 . 1 . . . . . 23 Gly N . 28047 1 62 . 1 . 1 24 24 GLY H H 1 10.681 0.001 . 1 . . . . . 24 Gly H . 28047 1 63 . 1 . 1 24 24 GLY N N 15 115.240 0.029 . 1 . . . . . 24 Gly N . 28047 1 64 . 1 . 1 25 25 VAL H H 1 7.480 0.002 . 1 . . . . . 25 Val H . 28047 1 65 . 1 . 1 25 25 VAL N N 15 112.584 0.043 . 1 . . . . . 25 Val N . 28047 1 66 . 1 . 1 26 26 GLY H H 1 8.479 0.003 . 1 . . . . . 26 Gly H . 28047 1 67 . 1 . 1 26 26 GLY N N 15 108.303 0.030 . 1 . . . . . 26 Gly N . 28047 1 68 . 1 . 1 27 27 LYS H H 1 10.563 0.003 . 1 . . . . . 27 Lys H . 28047 1 69 . 1 . 1 27 27 LYS N N 15 125.079 0.026 . 1 . . . . . 27 Lys N . 28047 1 70 . 1 . 1 28 28 SER H H 1 9.452 0.002 . 1 . . . . . 28 Ser H . 28047 1 71 . 1 . 1 28 28 SER HA H 1 4.227 0.000 . 1 . . . . . 28 Ser HA . 28047 1 72 . 1 . 1 28 28 SER N N 15 120.543 0.021 . 1 . . . . . 28 Ser N . 28047 1 73 . 1 . 1 29 29 ALA H H 1 9.633 0.003 . 1 . . . . . 29 Ala H . 28047 1 74 . 1 . 1 29 29 ALA N N 15 125.532 0.018 . 1 . . . . . 29 Ala N . 28047 1 75 . 1 . 1 30 30 LEU H H 1 8.996 0.003 . 1 . . . . . 30 Leu H . 28047 1 76 . 1 . 1 30 30 LEU HA H 1 3.850 0.007 . 1 . . . . . 30 Leu HA . 28047 1 77 . 1 . 1 30 30 LEU N N 15 119.839 0.038 . 1 . . . . . 30 Leu N . 28047 1 78 . 1 . 1 31 31 THR H H 1 7.661 0.007 . 1 . . . . . 31 Thr H . 28047 1 79 . 1 . 1 31 31 THR HA H 1 4.408 0.000 . 1 . . . . . 31 Thr HA . 28047 1 80 . 1 . 1 31 31 THR N N 15 116.745 0.037 . 1 . . . . . 31 Thr N . 28047 1 81 . 1 . 1 32 32 LEU H H 1 8.796 0.004 . 1 . . . . . 32 Leu H . 28047 1 82 . 1 . 1 32 32 LEU N N 15 119.674 0.037 . 1 . . . . . 32 Leu N . 28047 1 83 . 1 . 1 33 33 GLN H H 1 7.840 0.003 . 1 . . . . . 33 Gln H . 28047 1 84 . 1 . 1 33 33 GLN HA H 1 4.397 0.004 . 1 . . . . . 33 Gln HA . 28047 1 85 . 1 . 1 33 33 GLN HB2 H 1 2.091 0.000 . 2 . . . . . 33 Gln HB2 . 28047 1 86 . 1 . 1 33 33 GLN HB3 H 1 2.316 0.000 . 2 . . . . . 33 Gln HB3 . 28047 1 87 . 1 . 1 33 33 GLN HG2 H 1 2.529 0.000 . 1 . . . . . 33 Gln HG2 . 28047 1 88 . 1 . 1 33 33 GLN HG3 H 1 2.529 0.000 . 1 . . . . . 33 Gln HG3 . 28047 1 89 . 1 . 1 33 33 GLN N N 15 120.659 0.040 . 1 . . . . . 33 Gln N . 28047 1 90 . 1 . 1 34 34 PHE H H 1 7.935 0.008 . 1 . . . . . 34 Phe H . 28047 1 91 . 1 . 1 34 34 PHE HA H 1 3.782 0.000 . 1 . . . . . 34 Phe HA . 28047 1 92 . 1 . 1 34 34 PHE HB2 H 1 2.161 0.000 . 2 . . . . . 34 Phe HB2 . 28047 1 93 . 1 . 1 34 34 PHE HB3 H 1 2.525 0.000 . 2 . . . . . 34 Phe HB3 . 28047 1 94 . 1 . 1 34 34 PHE N N 15 119.553 0.018 . 1 . . . . . 34 Phe N . 28047 1 95 . 1 . 1 35 35 MET H H 1 8.367 0.002 . 1 . . . . . 35 Met H . 28047 1 96 . 1 . 1 35 35 MET HA H 1 3.568 0.000 . 1 . . . . . 35 Met HA . 28047 1 97 . 1 . 1 35 35 MET N N 15 114.007 0.018 . 1 . . . . . 35 Met N . 28047 1 98 . 1 . 1 36 36 TYR H H 1 8.000 0.005 . 1 . . . . . 36 Tyr H . 28047 1 99 . 1 . 1 36 36 TYR HA H 1 4.858 0.006 . 1 . . . . . 36 Tyr HA . 28047 1 100 . 1 . 1 36 36 TYR HB2 H 1 2.587 0.005 . 2 . . . . . 36 Tyr HB2 . 28047 1 101 . 1 . 1 36 36 TYR HB3 H 1 3.347 0.000 . 2 . . . . . 36 Tyr HB3 . 28047 1 102 . 1 . 1 36 36 TYR N N 15 115.281 0.024 . 1 . . . . . 36 Tyr N . 28047 1 103 . 1 . 1 37 37 ASP H H 1 8.198 0.009 . 1 . . . . . 37 Asp H . 28047 1 104 . 1 . 1 37 37 ASP HA H 1 4.615 0.000 . 1 . . . . . 37 Asp HA . 28047 1 105 . 1 . 1 37 37 ASP N N 15 117.387 0.068 . 1 . . . . . 37 Asp N . 28047 1 106 . 1 . 1 38 38 GLU H H 1 6.733 0.004 . 1 . . . . . 38 Glu H . 28047 1 107 . 1 . 1 38 38 GLU HA H 1 4.524 0.000 . 1 . . . . . 38 Glu HA . 28047 1 108 . 1 . 1 38 38 GLU HB2 H 1 1.477 0.005 . 2 . . . . . 38 Glu HB2 . 28047 1 109 . 1 . 1 38 38 GLU HB3 H 1 1.687 0.000 . 2 . . . . . 38 Glu HB3 . 28047 1 110 . 1 . 1 38 38 GLU HG2 H 1 1.960 0.004 . 1 . . . . . 38 Glu HG2 . 28047 1 111 . 1 . 1 38 38 GLU HG3 H 1 1.960 0.004 . 1 . . . . . 38 Glu HG3 . 28047 1 112 . 1 . 1 38 38 GLU N N 15 113.847 0.014 . 1 . . . . . 38 Glu N . 28047 1 113 . 1 . 1 39 39 PHE H H 1 8.589 0.002 . 1 . . . . . 39 Phe H . 28047 1 114 . 1 . 1 39 39 PHE N N 15 122.863 0.025 . 1 . . . . . 39 Phe N . 28047 1 115 . 1 . 1 40 40 VAL H H 1 8.678 0.003 . 1 . . . . . 40 Val H . 28047 1 116 . 1 . 1 40 40 VAL N N 15 132.598 0.046 . 1 . . . . . 40 Val N . 28047 1 117 . 1 . 1 41 41 GLU H H 1 7.868 0.001 . 1 . . . . . 41 Glu H . 28047 1 118 . 1 . 1 41 41 GLU HA H 1 3.870 0.007 . 1 . . . . . 41 Glu HA . 28047 1 119 . 1 . 1 41 41 GLU HB2 H 1 1.511 0.004 . 2 . . . . . 41 Glu HB2 . 28047 1 120 . 1 . 1 41 41 GLU HB3 H 1 1.681 0.000 . 2 . . . . . 41 Glu HB3 . 28047 1 121 . 1 . 1 41 41 GLU N N 15 124.039 0.011 . 1 . . . . . 41 Glu N . 28047 1 122 . 1 . 1 42 42 ASP H H 1 7.908 0.003 . 1 . . . . . 42 Asp H . 28047 1 123 . 1 . 1 42 42 ASP N N 15 118.382 0.021 . 1 . . . . . 42 Asp N . 28047 1 124 . 1 . 1 43 43 TYR H H 1 8.752 0.006 . 1 . . . . . 43 Tyr H . 28047 1 125 . 1 . 1 43 43 TYR N N 15 122.202 0.060 . 1 . . . . . 43 Tyr N . 28047 1 126 . 1 . 1 44 44 GLU H H 1 7.738 0.004 . 1 . . . . . 44 Glu H . 28047 1 127 . 1 . 1 44 44 GLU N N 15 129.487 0.028 . 1 . . . . . 44 Glu N . 28047 1 128 . 1 . 1 46 46 THR H H 1 8.031 0.005 . 1 . . . . . 46 Thr H . 28047 1 129 . 1 . 1 46 46 THR N N 15 106.293 0.071 . 1 . . . . . 46 Thr N . 28047 1 130 . 1 . 1 47 47 LYS H H 1 7.095 0.004 . 1 . . . . . 47 Lys H . 28047 1 131 . 1 . 1 47 47 LYS N N 15 122.538 0.034 . 1 . . . . . 47 Lys N . 28047 1 132 . 1 . 1 48 48 ALA H H 1 8.498 0.004 . 1 . . . . . 48 Ala H . 28047 1 133 . 1 . 1 48 48 ALA N N 15 131.770 0.011 . 1 . . . . . 48 Ala N . 28047 1 134 . 1 . 1 49 49 ASP H H 1 8.225 0.005 . 1 . . . . . 49 Asp H . 28047 1 135 . 1 . 1 49 49 ASP N N 15 120.851 0.026 . 1 . . . . . 49 Asp N . 28047 1 136 . 1 . 1 50 50 SER H H 1 8.163 0.004 . 1 . . . . . 50 Ser H . 28047 1 137 . 1 . 1 50 50 SER N N 15 112.919 0.019 . 1 . . . . . 50 Ser N . 28047 1 138 . 1 . 1 51 51 TYR H H 1 8.922 0.003 . 1 . . . . . 51 Tyr H . 28047 1 139 . 1 . 1 51 51 TYR HA H 1 4.466 0.009 . 1 . . . . . 51 Tyr HA . 28047 1 140 . 1 . 1 51 51 TYR N N 15 122.608 0.038 . 1 . . . . . 51 Tyr N . 28047 1 141 . 1 . 1 52 52 ARG H H 1 8.420 0.001 . 1 . . . . . 52 Arg H . 28047 1 142 . 1 . 1 52 52 ARG HA H 1 5.722 0.005 . 1 . . . . . 52 Arg HA . 28047 1 143 . 1 . 1 52 52 ARG HB2 H 1 1.598 0.000 . 2 . . . . . 52 Arg HB2 . 28047 1 144 . 1 . 1 52 52 ARG HB3 H 1 1.701 0.000 . 2 . . . . . 52 Arg HB3 . 28047 1 145 . 1 . 1 52 52 ARG HD2 H 1 2.974 0.000 . 1 . . . . . 52 Arg HD2 . 28047 1 146 . 1 . 1 52 52 ARG HD3 H 1 2.974 0.000 . 1 . . . . . 52 Arg HD3 . 28047 1 147 . 1 . 1 52 52 ARG N N 15 121.272 0.032 . 1 . . . . . 52 Arg N . 28047 1 148 . 1 . 1 53 53 LYS H H 1 8.615 0.002 . 1 . . . . . 53 Lys H . 28047 1 149 . 1 . 1 53 53 LYS HA H 1 4.530 0.004 . 1 . . . . . 53 Lys HA . 28047 1 150 . 1 . 1 53 53 LYS N N 15 124.174 0.034 . 1 . . . . . 53 Lys N . 28047 1 151 . 1 . 1 54 54 LYS H H 1 8.348 0.002 . 1 . . . . . 54 Lys H . 28047 1 152 . 1 . 1 54 54 LYS HA H 1 5.007 0.002 . 1 . . . . . 54 Lys HA . 28047 1 153 . 1 . 1 54 54 LYS N N 15 123.958 0.012 . 1 . . . . . 54 Lys N . 28047 1 154 . 1 . 1 55 55 VAL H H 1 8.948 0.009 . 1 . . . . . 55 Val H . 28047 1 155 . 1 . 1 55 55 VAL HA H 1 4.586 0.003 . 1 . . . . . 55 Val HA . 28047 1 156 . 1 . 1 55 55 VAL N N 15 119.043 0.056 . 1 . . . . . 55 Val N . 28047 1 157 . 1 . 1 56 56 VAL H H 1 8.288 0.003 . 1 . . . . . 56 Val H . 28047 1 158 . 1 . 1 56 56 VAL HA H 1 4.376 0.016 . 1 . . . . . 56 Val HA . 28047 1 159 . 1 . 1 56 56 VAL HB H 1 1.838 0.006 . 1 . . . . . 56 Val HB . 28047 1 160 . 1 . 1 56 56 VAL HG11 H 1 0.583 0.002 . 2 . . . . . 56 Val HG11 . 28047 1 161 . 1 . 1 56 56 VAL HG12 H 1 0.583 0.002 . 2 . . . . . 56 Val HG12 . 28047 1 162 . 1 . 1 56 56 VAL HG13 H 1 0.583 0.002 . 2 . . . . . 56 Val HG13 . 28047 1 163 . 1 . 1 56 56 VAL HG21 H 1 0.776 0.008 . 2 . . . . . 56 Val HG21 . 28047 1 164 . 1 . 1 56 56 VAL HG22 H 1 0.776 0.008 . 2 . . . . . 56 Val HG22 . 28047 1 165 . 1 . 1 56 56 VAL HG23 H 1 0.776 0.008 . 2 . . . . . 56 Val HG23 . 28047 1 166 . 1 . 1 56 56 VAL N N 15 121.152 0.011 . 1 . . . . . 56 Val N . 28047 1 167 . 1 . 1 57 57 LEU H H 1 9.110 0.004 . 1 . . . . . 57 Leu H . 28047 1 168 . 1 . 1 57 57 LEU HA H 1 4.572 0.002 . 1 . . . . . 57 Leu HA . 28047 1 169 . 1 . 1 57 57 LEU HB2 H 1 1.914 0.004 . 1 . . . . . 57 Leu HB2 . 28047 1 170 . 1 . 1 57 57 LEU HB3 H 1 1.914 0.004 . 1 . . . . . 57 Leu HB3 . 28047 1 171 . 1 . 1 57 57 LEU HD11 H 1 0.597 0.000 . 2 . . . . . 57 Leu HD11 . 28047 1 172 . 1 . 1 57 57 LEU HD12 H 1 0.597 0.000 . 2 . . . . . 57 Leu HD12 . 28047 1 173 . 1 . 1 57 57 LEU HD13 H 1 0.597 0.000 . 2 . . . . . 57 Leu HD13 . 28047 1 174 . 1 . 1 57 57 LEU HD21 H 1 0.786 0.000 . 2 . . . . . 57 Leu HD21 . 28047 1 175 . 1 . 1 57 57 LEU HD22 H 1 0.786 0.000 . 2 . . . . . 57 Leu HD22 . 28047 1 176 . 1 . 1 57 57 LEU HD23 H 1 0.786 0.000 . 2 . . . . . 57 Leu HD23 . 28047 1 177 . 1 . 1 57 57 LEU N N 15 129.803 0.016 . 1 . . . . . 57 Leu N . 28047 1 178 . 1 . 1 58 58 ASP H H 1 9.577 0.003 . 1 . . . . . 58 Asp H . 28047 1 179 . 1 . 1 58 58 ASP N N 15 129.509 0.011 . 1 . . . . . 58 Asp N . 28047 1 180 . 1 . 1 59 59 GLY H H 1 7.957 0.003 . 1 . . . . . 59 Gly H . 28047 1 181 . 1 . 1 59 59 GLY N N 15 102.315 0.019 . 1 . . . . . 59 Gly N . 28047 1 182 . 1 . 1 60 60 GLU H H 1 7.552 0.004 . 1 . . . . . 60 Glu H . 28047 1 183 . 1 . 1 60 60 GLU HA H 1 4.536 0.001 . 1 . . . . . 60 Glu HA . 28047 1 184 . 1 . 1 60 60 GLU HB2 H 1 1.777 0.001 . 2 . . . . . 60 Glu HB2 . 28047 1 185 . 1 . 1 60 60 GLU HB3 H 1 1.969 0.016 . 2 . . . . . 60 Glu HB3 . 28047 1 186 . 1 . 1 60 60 GLU HG2 H 1 2.168 0.014 . 1 . . . . . 60 Glu HG2 . 28047 1 187 . 1 . 1 60 60 GLU HG3 H 1 2.168 0.014 . 1 . . . . . 60 Glu HG3 . 28047 1 188 . 1 . 1 60 60 GLU N N 15 120.835 0.041 . 1 . . . . . 60 Glu N . 28047 1 189 . 1 . 1 61 61 GLU H H 1 8.745 0.001 . 1 . . . . . 61 Glu H . 28047 1 190 . 1 . 1 61 61 GLU HA H 1 4.536 0.000 . 1 . . . . . 61 Glu HA . 28047 1 191 . 1 . 1 61 61 GLU HB2 H 1 1.844 0.000 . 1 . . . . . 61 Glu HB2 . 28047 1 192 . 1 . 1 61 61 GLU HB3 H 1 1.844 0.000 . 1 . . . . . 61 Glu HB3 . 28047 1 193 . 1 . 1 61 61 GLU N N 15 125.745 0.024 . 1 . . . . . 61 Glu N . 28047 1 194 . 1 . 1 62 62 VAL H H 1 9.061 0.002 . 1 . . . . . 62 Val H . 28047 1 195 . 1 . 1 62 62 VAL HA H 1 4.604 0.015 . 1 . . . . . 62 Val HA . 28047 1 196 . 1 . 1 62 62 VAL HB H 1 1.852 0.000 . 1 . . . . . 62 Val HB . 28047 1 197 . 1 . 1 62 62 VAL HG11 H 1 0.635 0.000 . 2 . . . . . 62 Val HG11 . 28047 1 198 . 1 . 1 62 62 VAL HG12 H 1 0.635 0.000 . 2 . . . . . 62 Val HG12 . 28047 1 199 . 1 . 1 62 62 VAL HG13 H 1 0.635 0.000 . 2 . . . . . 62 Val HG13 . 28047 1 200 . 1 . 1 62 62 VAL HG21 H 1 0.829 0.000 . 2 . . . . . 62 Val HG21 . 28047 1 201 . 1 . 1 62 62 VAL HG22 H 1 0.829 0.000 . 2 . . . . . 62 Val HG22 . 28047 1 202 . 1 . 1 62 62 VAL HG23 H 1 0.829 0.000 . 2 . . . . . 62 Val HG23 . 28047 1 203 . 1 . 1 62 62 VAL N N 15 120.960 0.018 . 1 . . . . . 62 Val N . 28047 1 204 . 1 . 1 63 63 GLN H H 1 8.274 0.006 . 1 . . . . . 63 Gln H . 28047 1 205 . 1 . 1 63 63 GLN HA H 1 5.224 0.001 . 1 . . . . . 63 Gln HA . 28047 1 206 . 1 . 1 63 63 GLN HB2 H 1 1.691 0.000 . 2 . . . . . 63 Gln HB2 . 28047 1 207 . 1 . 1 63 63 GLN HB3 H 1 1.857 0.001 . 2 . . . . . 63 Gln HB3 . 28047 1 208 . 1 . 1 63 63 GLN HG2 H 1 1.857 0.001 . 2 . . . . . 63 Gln HG2 . 28047 1 209 . 1 . 1 63 63 GLN HG3 H 1 2.219 0.000 . 2 . . . . . 63 Gln HG3 . 28047 1 210 . 1 . 1 63 63 GLN N N 15 117.542 0.095 . 1 . . . . . 63 Gln N . 28047 1 211 . 1 . 1 64 64 ILE H H 1 8.914 0.003 . 1 . . . . . 64 Ile H . 28047 1 212 . 1 . 1 64 64 ILE HA H 1 5.117 0.000 . 1 . . . . . 64 Ile HA . 28047 1 213 . 1 . 1 64 64 ILE N N 15 121.779 0.018 . 1 . . . . . 64 Ile N . 28047 1 214 . 1 . 1 65 65 ASP H H 1 8.500 0.005 . 1 . . . . . 65 Asp H . 28047 1 215 . 1 . 1 65 65 ASP HA H 1 5.512 0.003 . 1 . . . . . 65 Asp HA . 28047 1 216 . 1 . 1 65 65 ASP N N 15 128.672 0.030 . 1 . . . . . 65 Asp N . 28047 1 217 . 1 . 1 66 66 ILE H H 1 9.529 0.005 . 1 . . . . . 66 Ile H . 28047 1 218 . 1 . 1 66 66 ILE HA H 1 4.648 0.002 . 1 . . . . . 66 Ile HA . 28047 1 219 . 1 . 1 66 66 ILE HB H 1 1.580 0.010 . 1 . . . . . 66 Ile HB . 28047 1 220 . 1 . 1 66 66 ILE N N 15 124.940 0.022 . 1 . . . . . 66 Ile N . 28047 1 221 . 1 . 1 67 67 LEU H H 1 8.700 0.005 . 1 . . . . . 67 Leu H . 28047 1 222 . 1 . 1 67 67 LEU HA H 1 4.748 0.000 . 1 . . . . . 67 Leu HA . 28047 1 223 . 1 . 1 67 67 LEU N N 15 128.650 0.022 . 1 . . . . . 67 Leu N . 28047 1 224 . 1 . 1 68 68 ASP H H 1 8.785 0.005 . 1 . . . . . 68 Asp H . 28047 1 225 . 1 . 1 68 68 ASP N N 15 128.931 0.053 . 1 . . . . . 68 Asp N . 28047 1 226 . 1 . 1 69 69 THR H H 1 6.723 0.004 . 1 . . . . . 69 Thr H . 28047 1 227 . 1 . 1 69 69 THR N N 15 110.464 0.033 . 1 . . . . . 69 Thr N . 28047 1 228 . 1 . 1 71 71 GLY H H 1 8.237 0.004 . 1 . . . . . 71 Gly H . 28047 1 229 . 1 . 1 71 71 GLY N N 15 107.710 0.012 . 1 . . . . . 71 Gly N . 28047 1 230 . 1 . 1 72 72 GLN H H 1 8.378 0.004 . 1 . . . . . 72 Gln H . 28047 1 231 . 1 . 1 72 72 GLN N N 15 119.190 0.026 . 1 . . . . . 72 Gln N . 28047 1 232 . 1 . 1 73 73 GLU H H 1 8.679 0.002 . 1 . . . . . 73 Glu H . 28047 1 233 . 1 . 1 73 73 GLU HA H 1 4.120 0.000 . 1 . . . . . 73 Glu HA . 28047 1 234 . 1 . 1 73 73 GLU HB2 H 1 1.917 0.000 . 1 . . . . . 73 Glu HB2 . 28047 1 235 . 1 . 1 73 73 GLU HB3 H 1 1.917 0.000 . 1 . . . . . 73 Glu HB3 . 28047 1 236 . 1 . 1 73 73 GLU HG2 H 1 2.193 0.000 . 1 . . . . . 73 Glu HG2 . 28047 1 237 . 1 . 1 73 73 GLU HG3 H 1 2.193 0.000 . 1 . . . . . 73 Glu HG3 . 28047 1 238 . 1 . 1 73 73 GLU N N 15 120.857 0.044 . 1 . . . . . 73 Glu N . 28047 1 239 . 1 . 1 74 74 ASP H H 1 8.234 0.005 . 1 . . . . . 74 Asp H . 28047 1 240 . 1 . 1 74 74 ASP HA H 1 4.450 0.003 . 1 . . . . . 74 Asp HA . 28047 1 241 . 1 . 1 74 74 ASP N N 15 119.311 0.011 . 1 . . . . . 74 Asp N . 28047 1 242 . 1 . 1 75 75 TYR H H 1 7.854 0.000 . 1 . . . . . 75 Tyr H . 28047 1 243 . 1 . 1 75 75 TYR N N 15 119.557 0.028 . 1 . . . . . 75 Tyr N . 28047 1 244 . 1 . 1 76 76 ALA H H 1 8.156 0.000 . 1 . . . . . 76 Ala H . 28047 1 245 . 1 . 1 76 76 ALA N N 15 124.798 0.000 . 1 . . . . . 76 Ala N . 28047 1 246 . 1 . 1 77 77 ALA H H 1 7.878 0.001 . 1 . . . . . 77 Ala H . 28047 1 247 . 1 . 1 77 77 ALA N N 15 118.411 0.012 . 1 . . . . . 77 Ala N . 28047 1 248 . 1 . 1 78 78 ILE H H 1 7.327 0.002 . 1 . . . . . 78 Ile H . 28047 1 249 . 1 . 1 78 78 ILE HA H 1 3.791 0.002 . 1 . . . . . 78 Ile HA . 28047 1 250 . 1 . 1 78 78 ILE HB H 1 1.753 0.012 . 1 . . . . . 78 Ile HB . 28047 1 251 . 1 . 1 78 78 ILE HG12 H 1 1.055 0.000 . 2 . . . . . 78 Ile HG12 . 28047 1 252 . 1 . 1 78 78 ILE HG13 H 1 1.316 0.000 . 2 . . . . . 78 Ile HG13 . 28047 1 253 . 1 . 1 78 78 ILE HG21 H 1 0.709 0.000 . 1 . . . . . 78 Ile HG21 . 28047 1 254 . 1 . 1 78 78 ILE HG22 H 1 0.709 0.000 . 1 . . . . . 78 Ile HG22 . 28047 1 255 . 1 . 1 78 78 ILE HG23 H 1 0.709 0.000 . 1 . . . . . 78 Ile HG23 . 28047 1 256 . 1 . 1 78 78 ILE HD11 H 1 0.709 0.000 . 1 . . . . . 78 Ile HD11 . 28047 1 257 . 1 . 1 78 78 ILE HD12 H 1 0.709 0.000 . 1 . . . . . 78 Ile HD12 . 28047 1 258 . 1 . 1 78 78 ILE HD13 H 1 0.709 0.000 . 1 . . . . . 78 Ile HD13 . 28047 1 259 . 1 . 1 78 78 ILE N N 15 116.798 0.017 . 1 . . . . . 78 Ile N . 28047 1 260 . 1 . 1 79 79 ARG H H 1 7.658 0.002 . 1 . . . . . 79 Arg H . 28047 1 261 . 1 . 1 79 79 ARG N N 15 121.577 0.034 . 1 . . . . . 79 Arg N . 28047 1 262 . 1 . 1 80 80 ASP H H 1 8.183 0.002 . 1 . . . . . 80 Asp H . 28047 1 263 . 1 . 1 80 80 ASP HA H 1 4.144 0.005 . 1 . . . . . 80 Asp HA . 28047 1 264 . 1 . 1 80 80 ASP HB2 H 1 2.517 0.000 . 1 . . . . . 80 Asp HB2 . 28047 1 265 . 1 . 1 80 80 ASP HB3 H 1 2.517 0.000 . 1 . . . . . 80 Asp HB3 . 28047 1 266 . 1 . 1 80 80 ASP N N 15 118.066 0.034 . 1 . . . . . 80 Asp N . 28047 1 267 . 1 . 1 82 82 TYR H H 1 7.892 0.006 . 1 . . . . . 82 Tyr H . 28047 1 268 . 1 . 1 82 82 TYR N N 15 119.482 0.022 . 1 . . . . . 82 Tyr N . 28047 1 269 . 1 . 1 83 83 PHE H H 1 8.482 0.002 . 1 . . . . . 83 Phe H . 28047 1 270 . 1 . 1 83 83 PHE HA H 1 4.690 0.000 . 1 . . . . . 83 Phe HA . 28047 1 271 . 1 . 1 83 83 PHE HB2 H 1 3.069 0.000 . 2 . . . . . 83 Phe HB2 . 28047 1 272 . 1 . 1 83 83 PHE HB3 H 1 3.407 0.000 . 2 . . . . . 83 Phe HB3 . 28047 1 273 . 1 . 1 83 83 PHE N N 15 118.857 0.046 . 1 . . . . . 83 Phe N . 28047 1 274 . 1 . 1 84 84 ARG H H 1 8.276 0.003 . 1 . . . . . 84 Arg H . 28047 1 275 . 1 . 1 84 84 ARG HA H 1 3.827 0.002 . 1 . . . . . 84 Arg HA . 28047 1 276 . 1 . 1 84 84 ARG HB2 H 1 1.857 0.001 . 1 . . . . . 84 Arg HB2 . 28047 1 277 . 1 . 1 84 84 ARG HB3 H 1 1.857 0.001 . 1 . . . . . 84 Arg HB3 . 28047 1 278 . 1 . 1 84 84 ARG N N 15 117.729 0.094 . 1 . . . . . 84 Arg N . 28047 1 279 . 1 . 1 85 85 SER H H 1 7.524 0.003 . 1 . . . . . 85 Ser H . 28047 1 280 . 1 . 1 85 85 SER HA H 1 4.327 0.001 . 1 . . . . . 85 Ser HA . 28047 1 281 . 1 . 1 85 85 SER HB2 H 1 3.891 0.000 . 1 . . . . . 85 Ser HB2 . 28047 1 282 . 1 . 1 85 85 SER HB3 H 1 3.891 0.000 . 1 . . . . . 85 Ser HB3 . 28047 1 283 . 1 . 1 85 85 SER N N 15 110.748 0.018 . 1 . . . . . 85 Ser N . 28047 1 284 . 1 . 1 86 86 GLY H H 1 7.691 0.004 . 1 . . . . . 86 Gly H . 28047 1 285 . 1 . 1 86 86 GLY N N 15 107.645 0.018 . 1 . . . . . 86 Gly N . 28047 1 286 . 1 . 1 87 87 GLU H H 1 8.012 0.006 . 1 . . . . . 87 Glu H . 28047 1 287 . 1 . 1 87 87 GLU N N 15 119.160 0.033 . 1 . . . . . 87 Glu N . 28047 1 288 . 1 . 1 88 88 GLY H H 1 7.403 0.001 . 1 . . . . . 88 Gly H . 28047 1 289 . 1 . 1 88 88 GLY N N 15 102.208 0.018 . 1 . . . . . 88 Gly N . 28047 1 290 . 1 . 1 89 89 PHE H H 1 8.067 0.002 . 1 . . . . . 89 Phe H . 28047 1 291 . 1 . 1 89 89 PHE HA H 1 4.934 0.026 . 1 . . . . . 89 Phe HA . 28047 1 292 . 1 . 1 89 89 PHE N N 15 119.567 0.027 . 1 . . . . . 89 Phe N . 28047 1 293 . 1 . 1 90 90 LEU H H 1 8.183 0.003 . 1 . . . . . 90 Leu H . 28047 1 294 . 1 . 1 90 90 LEU HA H 1 4.361 0.013 . 1 . . . . . 90 Leu HA . 28047 1 295 . 1 . 1 90 90 LEU N N 15 123.270 0.082 . 1 . . . . . 90 Leu N . 28047 1 296 . 1 . 1 91 91 CYS H H 1 8.202 0.004 . 1 . . . . . 91 Cys H . 28047 1 297 . 1 . 1 91 91 CYS HA H 1 4.649 0.000 . 1 . . . . . 91 Cys HA . 28047 1 298 . 1 . 1 91 91 CYS HB2 H 1 1.447 0.000 . 2 . . . . . 91 Cys HB2 . 28047 1 299 . 1 . 1 91 91 CYS HB3 H 1 2.764 0.006 . 2 . . . . . 91 Cys HB3 . 28047 1 300 . 1 . 1 91 91 CYS N N 15 125.593 0.040 . 1 . . . . . 91 Cys N . 28047 1 301 . 1 . 1 92 92 VAL H H 1 9.154 0.005 . 1 . . . . . 92 Val H . 28047 1 302 . 1 . 1 92 92 VAL HA H 1 5.055 0.003 . 1 . . . . . 92 Val HA . 28047 1 303 . 1 . 1 92 92 VAL HB H 1 1.718 0.003 . 1 . . . . . 92 Val HB . 28047 1 304 . 1 . 1 92 92 VAL N N 15 129.252 0.045 . 1 . . . . . 92 Val N . 28047 1 305 . 1 . 1 93 93 PHE H H 1 9.281 0.003 . 1 . . . . . 93 Phe H . 28047 1 306 . 1 . 1 93 93 PHE HA H 1 4.912 0.000 . 1 . . . . . 93 Phe HA . 28047 1 307 . 1 . 1 93 93 PHE HB2 H 1 2.764 0.000 . 1 . . . . . 93 Phe HB2 . 28047 1 308 . 1 . 1 93 93 PHE N N 15 122.340 0.014 . 1 . . . . . 93 Phe N . 28047 1 309 . 1 . 1 94 94 SER H H 1 8.906 0.002 . 1 . . . . . 94 Ser H . 28047 1 310 . 1 . 1 94 94 SER HA H 1 4.874 0.018 . 1 . . . . . 94 Ser HA . 28047 1 311 . 1 . 1 94 94 SER HB2 H 1 3.536 0.000 . 2 . . . . . 94 Ser HB2 . 28047 1 312 . 1 . 1 94 94 SER HB3 H 1 3.826 0.005 . 2 . . . . . 94 Ser HB3 . 28047 1 313 . 1 . 1 94 94 SER N N 15 112.480 0.022 . 1 . . . . . 94 Ser N . 28047 1 314 . 1 . 1 95 95 ILE H H 1 8.689 0.002 . 1 . . . . . 95 Ile H . 28047 1 315 . 1 . 1 95 95 ILE HA H 1 4.107 0.003 . 1 . . . . . 95 Ile HA . 28047 1 316 . 1 . 1 95 95 ILE HB H 1 2.031 0.000 . 1 . . . . . 95 Ile HB . 28047 1 317 . 1 . 1 95 95 ILE HG12 H 1 0.906 0.000 . 2 . . . . . 95 Ile HG12 . 28047 1 318 . 1 . 1 95 95 ILE HG13 H 1 0.995 0.000 . 2 . . . . . 95 Ile HG13 . 28047 1 319 . 1 . 1 95 95 ILE HG21 H 1 0.732 0.000 . 1 . . . . . 95 Ile HG21 . 28047 1 320 . 1 . 1 95 95 ILE HG22 H 1 0.732 0.000 . 1 . . . . . 95 Ile HG22 . 28047 1 321 . 1 . 1 95 95 ILE HG23 H 1 0.732 0.000 . 1 . . . . . 95 Ile HG23 . 28047 1 322 . 1 . 1 95 95 ILE HD11 H 1 0.459 0.000 . 1 . . . . . 95 Ile HD11 . 28047 1 323 . 1 . 1 95 95 ILE HD12 H 1 0.459 0.000 . 1 . . . . . 95 Ile HD12 . 28047 1 324 . 1 . 1 95 95 ILE HD13 H 1 0.459 0.000 . 1 . . . . . 95 Ile HD13 . 28047 1 325 . 1 . 1 95 95 ILE N N 15 121.436 0.048 . 1 . . . . . 95 Ile N . 28047 1 326 . 1 . 1 96 96 THR H H 1 8.202 0.003 . 1 . . . . . 96 Thr H . 28047 1 327 . 1 . 1 96 96 THR HA H 1 4.458 0.011 . 1 . . . . . 96 Thr HA . 28047 1 328 . 1 . 1 96 96 THR HG21 H 1 0.968 0.000 . 1 . . . . . 96 Thr HG21 . 28047 1 329 . 1 . 1 96 96 THR HG22 H 1 0.968 0.000 . 1 . . . . . 96 Thr HG22 . 28047 1 330 . 1 . 1 96 96 THR HG23 H 1 0.968 0.000 . 1 . . . . . 96 Thr HG23 . 28047 1 331 . 1 . 1 96 96 THR N N 15 111.139 0.036 . 1 . . . . . 96 Thr N . 28047 1 332 . 1 . 1 97 97 GLU H H 1 7.722 0.004 . 1 . . . . . 97 Glu H . 28047 1 333 . 1 . 1 97 97 GLU HA H 1 4.874 0.005 . 1 . . . . . 97 Glu HA . 28047 1 334 . 1 . 1 97 97 GLU HB2 H 1 2.178 0.000 . 1 . . . . . 97 Glu HB2 . 28047 1 335 . 1 . 1 97 97 GLU HB3 H 1 2.178 0.000 . 1 . . . . . 97 Glu HB3 . 28047 1 336 . 1 . 1 97 97 GLU HG2 H 1 2.178 0.000 . 1 . . . . . 97 Glu HG2 . 28047 1 337 . 1 . 1 97 97 GLU N N 15 120.903 0.022 . 1 . . . . . 97 Glu N . 28047 1 338 . 1 . 1 98 98 MET H H 1 9.566 0.004 . 1 . . . . . 98 Met H . 28047 1 339 . 1 . 1 98 98 MET N N 15 131.120 0.050 . 1 . . . . . 98 Met N . 28047 1 340 . 1 . 1 99 99 GLU H H 1 9.885 0.007 . 1 . . . . . 99 Glu H . 28047 1 341 . 1 . 1 99 99 GLU HA H 1 4.113 0.005 . 1 . . . . . 99 Glu HA . 28047 1 342 . 1 . 1 99 99 GLU HB2 H 1 2.063 0.000 . 1 . . . . . 99 Glu HB2 . 28047 1 343 . 1 . 1 99 99 GLU HB3 H 1 2.063 0.000 . 1 . . . . . 99 Glu HB3 . 28047 1 344 . 1 . 1 99 99 GLU HG2 H 1 2.353 0.000 . 1 . . . . . 99 Glu HG2 . 28047 1 345 . 1 . 1 99 99 GLU HG3 H 1 2.353 0.000 . 1 . . . . . 99 Glu HG3 . 28047 1 346 . 1 . 1 99 99 GLU N N 15 120.040 0.044 . 1 . . . . . 99 Glu N . 28047 1 347 . 1 . 1 100 100 SER H H 1 7.655 0.002 . 1 . . . . . 100 Ser H . 28047 1 348 . 1 . 1 100 100 SER HA H 1 4.580 0.001 . 1 . . . . . 100 Ser HA . 28047 1 349 . 1 . 1 100 100 SER HB2 H 1 4.306 0.000 . 1 . . . . . 100 Ser HB2 . 28047 1 350 . 1 . 1 100 100 SER HB3 H 1 4.306 0.000 . 1 . . . . . 100 Ser HB3 . 28047 1 351 . 1 . 1 100 100 SER N N 15 115.492 0.020 . 1 . . . . . 100 Ser N . 28047 1 352 . 1 . 1 101 101 PHE H H 1 7.404 0.002 . 1 . . . . . 101 Phe H . 28047 1 353 . 1 . 1 101 101 PHE HA H 1 3.899 0.002 . 1 . . . . . 101 Phe HA . 28047 1 354 . 1 . 1 101 101 PHE HB2 H 1 2.707 0.000 . 2 . . . . . 101 Phe HB2 . 28047 1 355 . 1 . 1 101 101 PHE HB3 H 1 3.230 0.000 . 2 . . . . . 101 Phe HB3 . 28047 1 356 . 1 . 1 101 101 PHE N N 15 126.126 0.025 . 1 . . . . . 101 Phe N . 28047 1 357 . 1 . 1 102 102 ALA H H 1 8.687 0.002 . 1 . . . . . 102 Ala H . 28047 1 358 . 1 . 1 102 102 ALA HA H 1 3.899 0.005 . 1 . . . . . 102 Ala HA . 28047 1 359 . 1 . 1 102 102 ALA HB1 H 1 1.455 0.004 . 1 . . . . . 102 Ala HB1 . 28047 1 360 . 1 . 1 102 102 ALA HB2 H 1 1.455 0.004 . 1 . . . . . 102 Ala HB2 . 28047 1 361 . 1 . 1 102 102 ALA HB3 H 1 1.455 0.004 . 1 . . . . . 102 Ala HB3 . 28047 1 362 . 1 . 1 102 102 ALA N N 15 126.362 0.031 . 1 . . . . . 102 Ala N . 28047 1 363 . 1 . 1 103 103 ALA H H 1 7.561 0.002 . 1 . . . . . 103 Ala H . 28047 1 364 . 1 . 1 103 103 ALA HA H 1 4.150 0.004 . 1 . . . . . 103 Ala HA . 28047 1 365 . 1 . 1 103 103 ALA HB1 H 1 1.583 0.003 . 1 . . . . . 103 Ala HB1 . 28047 1 366 . 1 . 1 103 103 ALA HB2 H 1 1.583 0.003 . 1 . . . . . 103 Ala HB2 . 28047 1 367 . 1 . 1 103 103 ALA HB3 H 1 1.583 0.003 . 1 . . . . . 103 Ala HB3 . 28047 1 368 . 1 . 1 103 103 ALA N N 15 117.290 0.023 . 1 . . . . . 103 Ala N . 28047 1 369 . 1 . 1 104 104 THR H H 1 7.448 0.002 . 1 . . . . . 104 Thr H . 28047 1 370 . 1 . 1 104 104 THR HA H 1 4.029 0.004 . 1 . . . . . 104 Thr HA . 28047 1 371 . 1 . 1 104 104 THR HB H 1 4.372 0.000 . 1 . . . . . 104 Thr HB . 28047 1 372 . 1 . 1 104 104 THR HG21 H 1 1.685 0.000 . 1 . . . . . 104 Thr HG21 . 28047 1 373 . 1 . 1 104 104 THR HG22 H 1 1.685 0.000 . 1 . . . . . 104 Thr HG22 . 28047 1 374 . 1 . 1 104 104 THR HG23 H 1 1.685 0.000 . 1 . . . . . 104 Thr HG23 . 28047 1 375 . 1 . 1 104 104 THR N N 15 107.548 0.007 . 1 . . . . . 104 Thr N . 28047 1 376 . 1 . 1 105 105 ALA H H 1 6.952 0.002 . 1 . . . . . 105 Ala H . 28047 1 377 . 1 . 1 105 105 ALA HA H 1 4.270 0.004 . 1 . . . . . 105 Ala HA . 28047 1 378 . 1 . 1 105 105 ALA HB1 H 1 1.486 0.000 . 1 . . . . . 105 Ala HB1 . 28047 1 379 . 1 . 1 105 105 ALA HB2 H 1 1.486 0.000 . 1 . . . . . 105 Ala HB2 . 28047 1 380 . 1 . 1 105 105 ALA HB3 H 1 1.486 0.000 . 1 . . . . . 105 Ala HB3 . 28047 1 381 . 1 . 1 105 105 ALA N N 15 122.254 0.019 . 1 . . . . . 105 Ala N . 28047 1 382 . 1 . 1 106 106 ASP H H 1 7.322 0.002 . 1 . . . . . 106 Asp H . 28047 1 383 . 1 . 1 106 106 ASP HA H 1 4.309 0.004 . 1 . . . . . 106 Asp HA . 28047 1 384 . 1 . 1 106 106 ASP HB2 H 1 2.478 0.003 . 1 . . . . . 106 Asp HB2 . 28047 1 385 . 1 . 1 106 106 ASP HB3 H 1 2.478 0.003 . 1 . . . . . 106 Asp HB3 . 28047 1 386 . 1 . 1 106 106 ASP N N 15 118.887 0.015 . 1 . . . . . 106 Asp N . 28047 1 387 . 1 . 1 107 107 PHE H H 1 7.478 0.002 . 1 . . . . . 107 Phe H . 28047 1 388 . 1 . 1 107 107 PHE HA H 1 4.246 0.046 . 1 . . . . . 107 Phe HA . 28047 1 389 . 1 . 1 107 107 PHE HB2 H 1 2.877 0.000 . 1 . . . . . 107 Phe HB2 . 28047 1 390 . 1 . 1 107 107 PHE HB3 H 1 2.877 0.000 . 1 . . . . . 107 Phe HB3 . 28047 1 391 . 1 . 1 107 107 PHE N N 15 116.621 0.068 . 1 . . . . . 107 Phe N . 28047 1 392 . 1 . 1 108 108 ARG H H 1 8.222 0.002 . 1 . . . . . 108 Arg H . 28047 1 393 . 1 . 1 108 108 ARG HA H 1 3.423 0.013 . 1 . . . . . 108 Arg HA . 28047 1 394 . 1 . 1 108 108 ARG HB2 H 1 0.867 0.000 . 2 . . . . . 108 Arg HB2 . 28047 1 395 . 1 . 1 108 108 ARG HB3 H 1 1.289 0.000 . 2 . . . . . 108 Arg HB3 . 28047 1 396 . 1 . 1 108 108 ARG HG2 H 1 0.301 0.000 . 1 . . . . . 108 Arg HG2 . 28047 1 397 . 1 . 1 108 108 ARG HG3 H 1 0.301 0.000 . 1 . . . . . 108 Arg HG3 . 28047 1 398 . 1 . 1 108 108 ARG N N 15 117.169 0.021 . 1 . . . . . 108 Arg N . 28047 1 399 . 1 . 1 109 109 GLU H H 1 7.480 0.005 . 1 . . . . . 109 Glu H . 28047 1 400 . 1 . 1 109 109 GLU HA H 1 3.651 0.003 . 1 . . . . . 109 Glu HA . 28047 1 401 . 1 . 1 109 109 GLU HB2 H 1 2.013 0.011 . 1 . . . . . 109 Glu HB2 . 28047 1 402 . 1 . 1 109 109 GLU HB3 H 1 2.013 0.011 . 1 . . . . . 109 Glu HB3 . 28047 1 403 . 1 . 1 109 109 GLU HG2 H 1 2.171 0.000 . 1 . . . . . 109 Glu HG2 . 28047 1 404 . 1 . 1 109 109 GLU HG3 H 1 2.171 0.000 . 1 . . . . . 109 Glu HG3 . 28047 1 405 . 1 . 1 109 109 GLU N N 15 116.860 0.056 . 1 . . . . . 109 Glu N . 28047 1 406 . 1 . 1 110 110 GLN H H 1 7.800 0.003 . 1 . . . . . 110 Gln H . 28047 1 407 . 1 . 1 110 110 GLN HA H 1 3.854 0.006 . 1 . . . . . 110 Gln HA . 28047 1 408 . 1 . 1 110 110 GLN HB2 H 1 2.024 0.000 . 1 . . . . . 110 Gln HB2 . 28047 1 409 . 1 . 1 110 110 GLN HB3 H 1 2.024 0.000 . 1 . . . . . 110 Gln HB3 . 28047 1 410 . 1 . 1 110 110 GLN N N 15 117.503 0.019 . 1 . . . . . 110 Gln N . 28047 1 411 . 1 . 1 111 111 ILE H H 1 7.886 0.006 . 1 . . . . . 111 Ile H . 28047 1 412 . 1 . 1 111 111 ILE HA H 1 2.978 0.012 . 1 . . . . . 111 Ile HA . 28047 1 413 . 1 . 1 111 111 ILE HB H 1 1.297 0.000 . 1 . . . . . 111 Ile HB . 28047 1 414 . 1 . 1 111 111 ILE HG12 H 1 1.103 0.000 . 1 . . . . . 111 Ile HG12 . 28047 1 415 . 1 . 1 111 111 ILE HG13 H 1 1.103 0.000 . 1 . . . . . 111 Ile HG13 . 28047 1 416 . 1 . 1 111 111 ILE HG21 H 1 0.180 0.000 . 1 . . . . . 111 Ile HG21 . 28047 1 417 . 1 . 1 111 111 ILE HG22 H 1 0.180 0.000 . 1 . . . . . 111 Ile HG22 . 28047 1 418 . 1 . 1 111 111 ILE HG23 H 1 0.180 0.000 . 1 . . . . . 111 Ile HG23 . 28047 1 419 . 1 . 1 111 111 ILE HD11 H 1 -0.277 0.000 . 1 . . . . . 111 Ile HD11 . 28047 1 420 . 1 . 1 111 111 ILE HD12 H 1 -0.277 0.000 . 1 . . . . . 111 Ile HD12 . 28047 1 421 . 1 . 1 111 111 ILE HD13 H 1 -0.277 0.000 . 1 . . . . . 111 Ile HD13 . 28047 1 422 . 1 . 1 111 111 ILE N N 15 119.286 0.061 . 1 . . . . . 111 Ile N . 28047 1 423 . 1 . 1 112 112 LEU H H 1 8.038 0.003 . 1 . . . . . 112 Leu H . 28047 1 424 . 1 . 1 112 112 LEU HA H 1 3.602 0.002 . 1 . . . . . 112 Leu HA . 28047 1 425 . 1 . 1 112 112 LEU HB2 H 1 1.291 0.000 . 2 . . . . . 112 Leu HB2 . 28047 1 426 . 1 . 1 112 112 LEU HB3 H 1 1.467 0.007 . 2 . . . . . 112 Leu HB3 . 28047 1 427 . 1 . 1 112 112 LEU HG H 1 1.467 0.007 . 1 . . . . . 112 Leu HG . 28047 1 428 . 1 . 1 112 112 LEU HD11 H 1 0.418 0.000 . 1 . . . . . 112 Leu HD11 . 28047 1 429 . 1 . 1 112 112 LEU HD12 H 1 0.418 0.000 . 1 . . . . . 112 Leu HD12 . 28047 1 430 . 1 . 1 112 112 LEU HD13 H 1 0.418 0.000 . 1 . . . . . 112 Leu HD13 . 28047 1 431 . 1 . 1 112 112 LEU HD21 H 1 0.418 0.000 . 1 . . . . . 112 Leu HD21 . 28047 1 432 . 1 . 1 112 112 LEU HD22 H 1 0.418 0.000 . 1 . . . . . 112 Leu HD22 . 28047 1 433 . 1 . 1 112 112 LEU HD23 H 1 0.418 0.000 . 1 . . . . . 112 Leu HD23 . 28047 1 434 . 1 . 1 112 112 LEU N N 15 118.712 0.050 . 1 . . . . . 112 Leu N . 28047 1 435 . 1 . 1 113 113 ARG H H 1 7.786 0.003 . 1 . . . . . 113 Arg H . 28047 1 436 . 1 . 1 113 113 ARG HA H 1 3.933 0.005 . 1 . . . . . 113 Arg HA . 28047 1 437 . 1 . 1 113 113 ARG HB2 H 1 1.839 0.006 . 1 . . . . . 113 Arg HB2 . 28047 1 438 . 1 . 1 113 113 ARG HB3 H 1 1.839 0.006 . 1 . . . . . 113 Arg HB3 . 28047 1 439 . 1 . 1 113 113 ARG HG2 H 1 1.491 0.000 . 1 . . . . . 113 Arg HG2 . 28047 1 440 . 1 . 1 113 113 ARG HG3 H 1 1.491 0.000 . 1 . . . . . 113 Arg HG3 . 28047 1 441 . 1 . 1 113 113 ARG N N 15 118.576 0.025 . 1 . . . . . 113 Arg N . 28047 1 442 . 1 . 1 114 114 VAL H H 1 7.562 0.002 . 1 . . . . . 114 Val H . 28047 1 443 . 1 . 1 114 114 VAL HA H 1 3.937 0.003 . 1 . . . . . 114 Val HA . 28047 1 444 . 1 . 1 114 114 VAL HB H 1 2.085 0.003 . 1 . . . . . 114 Val HB . 28047 1 445 . 1 . 1 114 114 VAL HG11 H 1 0.967 0.000 . 2 . . . . . 114 Val HG11 . 28047 1 446 . 1 . 1 114 114 VAL HG12 H 1 0.967 0.000 . 2 . . . . . 114 Val HG12 . 28047 1 447 . 1 . 1 114 114 VAL HG13 H 1 0.967 0.000 . 2 . . . . . 114 Val HG13 . 28047 1 448 . 1 . 1 114 114 VAL HG21 H 1 1.109 0.000 . 2 . . . . . 114 Val HG21 . 28047 1 449 . 1 . 1 114 114 VAL HG22 H 1 1.109 0.000 . 2 . . . . . 114 Val HG22 . 28047 1 450 . 1 . 1 114 114 VAL HG23 H 1 1.109 0.000 . 2 . . . . . 114 Val HG23 . 28047 1 451 . 1 . 1 114 114 VAL N N 15 114.975 0.016 . 1 . . . . . 114 Val N . 28047 1 452 . 1 . 1 115 115 LYS H H 1 8.299 0.002 . 1 . . . . . 115 Lys H . 28047 1 453 . 1 . 1 115 115 LYS HA H 1 4.251 0.002 . 1 . . . . . 115 Lys HA . 28047 1 454 . 1 . 1 115 115 LYS HB2 H 1 1.707 0.011 . 1 . . . . . 115 Lys HB2 . 28047 1 455 . 1 . 1 115 115 LYS HG2 H 1 1.347 0.000 . 1 . . . . . 115 Lys HG2 . 28047 1 456 . 1 . 1 115 115 LYS HG3 H 1 1.347 0.000 . 1 . . . . . 115 Lys HG3 . 28047 1 457 . 1 . 1 115 115 LYS N N 15 116.343 0.030 . 1 . . . . . 115 Lys N . 28047 1 458 . 1 . 1 116 116 GLU H H 1 8.043 0.005 . 1 . . . . . 116 Glu H . 28047 1 459 . 1 . 1 116 116 GLU HA H 1 3.780 0.002 . 1 . . . . . 116 Glu HA . 28047 1 460 . 1 . 1 116 116 GLU HB2 H 1 2.063 0.008 . 1 . . . . . 116 Glu HB2 . 28047 1 461 . 1 . 1 116 116 GLU HB3 H 1 2.063 0.008 . 1 . . . . . 116 Glu HB3 . 28047 1 462 . 1 . 1 116 116 GLU HG2 H 1 2.063 0.008 . 1 . . . . . 116 Glu HG2 . 28047 1 463 . 1 . 1 116 116 GLU HG3 H 1 2.063 0.008 . 1 . . . . . 116 Glu HG3 . 28047 1 464 . 1 . 1 116 116 GLU N N 15 115.195 0.023 . 1 . . . . . 116 Glu N . 28047 1 465 . 1 . 1 117 117 ASP H H 1 6.775 0.002 . 1 . . . . . 117 Asp H . 28047 1 466 . 1 . 1 117 117 ASP HA H 1 4.599 0.001 . 1 . . . . . 117 Asp HA . 28047 1 467 . 1 . 1 117 117 ASP HB2 H 1 2.461 0.000 . 1 . . . . . 117 Asp HB2 . 28047 1 468 . 1 . 1 117 117 ASP HB3 H 1 2.461 0.000 . 1 . . . . . 117 Asp HB3 . 28047 1 469 . 1 . 1 117 117 ASP N N 15 114.812 0.021 . 1 . . . . . 117 Asp N . 28047 1 470 . 1 . 1 118 118 GLU H H 1 8.646 0.005 . 1 . . . . . 118 Glu H . 28047 1 471 . 1 . 1 118 118 GLU HA H 1 3.939 0.017 . 1 . . . . . 118 Glu HA . 28047 1 472 . 1 . 1 118 118 GLU HB2 H 1 1.871 0.000 . 1 . . . . . 118 Glu HB2 . 28047 1 473 . 1 . 1 118 118 GLU HB3 H 1 1.871 0.000 . 1 . . . . . 118 Glu HB3 . 28047 1 474 . 1 . 1 118 118 GLU HG2 H 1 2.127 0.000 . 1 . . . . . 118 Glu HG2 . 28047 1 475 . 1 . 1 118 118 GLU HG3 H 1 2.127 0.000 . 1 . . . . . 118 Glu HG3 . 28047 1 476 . 1 . 1 118 118 GLU N N 15 122.234 0.042 . 1 . . . . . 118 Glu N . 28047 1 477 . 1 . 1 119 119 ASN H H 1 8.455 0.004 . 1 . . . . . 119 Asn H . 28047 1 478 . 1 . 1 119 119 ASN HA H 1 4.815 0.004 . 1 . . . . . 119 Asn HA . 28047 1 479 . 1 . 1 119 119 ASN HB2 H 1 2.546 0.002 . 2 . . . . . 119 Asn HB2 . 28047 1 480 . 1 . 1 119 119 ASN HB3 H 1 2.881 0.002 . 2 . . . . . 119 Asn HB3 . 28047 1 481 . 1 . 1 119 119 ASN N N 15 117.263 0.036 . 1 . . . . . 119 Asn N . 28047 1 482 . 1 . 1 120 120 VAL H H 1 6.986 0.003 . 1 . . . . . 120 Val H . 28047 1 483 . 1 . 1 120 120 VAL HA H 1 4.224 0.001 . 1 . . . . . 120 Val HA . 28047 1 484 . 1 . 1 120 120 VAL HB H 1 2.068 0.000 . 1 . . . . . 120 Val HB . 28047 1 485 . 1 . 1 120 120 VAL HG11 H 1 0.830 0.000 . 2 . . . . . 120 Val HG11 . 28047 1 486 . 1 . 1 120 120 VAL HG12 H 1 0.830 0.000 . 2 . . . . . 120 Val HG12 . 28047 1 487 . 1 . 1 120 120 VAL HG13 H 1 0.830 0.000 . 2 . . . . . 120 Val HG13 . 28047 1 488 . 1 . 1 120 120 VAL HG21 H 1 1.057 0.000 . 2 . . . . . 120 Val HG21 . 28047 1 489 . 1 . 1 120 120 VAL HG22 H 1 1.057 0.000 . 2 . . . . . 120 Val HG22 . 28047 1 490 . 1 . 1 120 120 VAL HG23 H 1 1.057 0.000 . 2 . . . . . 120 Val HG23 . 28047 1 491 . 1 . 1 120 120 VAL N N 15 121.434 0.018 . 1 . . . . . 120 Val N . 28047 1 492 . 1 . 1 122 122 PHE H H 1 8.207 0.004 . 1 . . . . . 122 Phe H . 28047 1 493 . 1 . 1 122 122 PHE HA H 1 4.455 0.000 . 1 . . . . . 122 Phe HA . 28047 1 494 . 1 . 1 122 122 PHE HB2 H 1 2.922 0.000 . 2 . . . . . 122 Phe HB2 . 28047 1 495 . 1 . 1 122 122 PHE HB3 H 1 3.136 0.000 . 2 . . . . . 122 Phe HB3 . 28047 1 496 . 1 . 1 122 122 PHE N N 15 128.301 0.038 . 1 . . . . . 122 Phe N . 28047 1 497 . 1 . 1 123 123 LEU H H 1 8.087 0.003 . 1 . . . . . 123 Leu H . 28047 1 498 . 1 . 1 123 123 LEU HA H 1 4.783 0.005 . 1 . . . . . 123 Leu HA . 28047 1 499 . 1 . 1 123 123 LEU HB2 H 1 1.245 0.000 . 2 . . . . . 123 Leu HB2 . 28047 1 500 . 1 . 1 123 123 LEU HB3 H 1 1.363 0.000 . 2 . . . . . 123 Leu HB3 . 28047 1 501 . 1 . 1 123 123 LEU N N 15 128.595 0.129 . 1 . . . . . 123 Leu N . 28047 1 502 . 1 . 1 124 124 LEU H H 1 8.206 0.002 . 1 . . . . . 124 Leu H . 28047 1 503 . 1 . 1 124 124 LEU HA H 1 5.110 0.005 . 1 . . . . . 124 Leu HA . 28047 1 504 . 1 . 1 124 124 LEU HB2 H 1 2.546 0.003 . 1 . . . . . 124 Leu HB2 . 28047 1 505 . 1 . 1 124 124 LEU HB3 H 1 2.546 0.003 . 1 . . . . . 124 Leu HB3 . 28047 1 506 . 1 . 1 124 124 LEU HG H 1 1.475 0.000 . 1 . . . . . 124 Leu HG . 28047 1 507 . 1 . 1 124 124 LEU N N 15 126.497 0.033 . 1 . . . . . 124 Leu N . 28047 1 508 . 1 . 1 125 125 VAL H H 1 9.072 0.004 . 1 . . . . . 125 Val H . 28047 1 509 . 1 . 1 125 125 VAL HA H 1 4.926 0.006 . 1 . . . . . 125 Val HA . 28047 1 510 . 1 . 1 125 125 VAL HB H 1 1.665 0.001 . 1 . . . . . 125 Val HB . 28047 1 511 . 1 . 1 125 125 VAL HG11 H 1 0.525 0.000 . 1 . . . . . 125 Val HG11 . 28047 1 512 . 1 . 1 125 125 VAL HG12 H 1 0.525 0.000 . 1 . . . . . 125 Val HG12 . 28047 1 513 . 1 . 1 125 125 VAL HG13 H 1 0.525 0.000 . 1 . . . . . 125 Val HG13 . 28047 1 514 . 1 . 1 125 125 VAL HG21 H 1 0.525 0.000 . 1 . . . . . 125 Val HG21 . 28047 1 515 . 1 . 1 125 125 VAL HG22 H 1 0.525 0.000 . 1 . . . . . 125 Val HG22 . 28047 1 516 . 1 . 1 125 125 VAL HG23 H 1 0.525 0.000 . 1 . . . . . 125 Val HG23 . 28047 1 517 . 1 . 1 125 125 VAL N N 15 128.035 0.016 . 1 . . . . . 125 Val N . 28047 1 518 . 1 . 1 126 126 GLY H H 1 8.164 0.005 . 1 . . . . . 126 Gly H . 28047 1 519 . 1 . 1 126 126 GLY HA2 H 1 4.918 0.000 . 1 . . . . . 126 Gly HA2 . 28047 1 520 . 1 . 1 126 126 GLY N N 15 115.066 0.019 . 1 . . . . . 126 Gly N . 28047 1 521 . 1 . 1 127 127 ASN H H 1 8.828 0.005 . 1 . . . . . 127 Asn H . 28047 1 522 . 1 . 1 127 127 ASN HA H 1 5.476 0.001 . 1 . . . . . 127 Asn HA . 28047 1 523 . 1 . 1 127 127 ASN HB2 H 1 2.093 0.000 . 2 . . . . . 127 Asn HB2 . 28047 1 524 . 1 . 1 127 127 ASN HB3 H 1 2.574 0.016 . 2 . . . . . 127 Asn HB3 . 28047 1 525 . 1 . 1 127 127 ASN N N 15 121.768 0.025 . 1 . . . . . 127 Asn N . 28047 1 526 . 1 . 1 128 128 LYS H H 1 7.212 0.003 . 1 . . . . . 128 Lys H . 28047 1 527 . 1 . 1 128 128 LYS HA H 1 4.105 0.002 . 1 . . . . . 128 Lys HA . 28047 1 528 . 1 . 1 128 128 LYS N N 15 110.707 0.031 . 1 . . . . . 128 Lys N . 28047 1 529 . 1 . 1 129 129 SER H H 1 9.124 0.004 . 1 . . . . . 129 Ser H . 28047 1 530 . 1 . 1 129 129 SER HA H 1 3.788 0.001 . 1 . . . . . 129 Ser HA . 28047 1 531 . 1 . 1 129 129 SER HB2 H 1 3.472 0.000 . 2 . . . . . 129 Ser HB2 . 28047 1 532 . 1 . 1 129 129 SER HB3 H 1 3.962 0.000 . 2 . . . . . 129 Ser HB3 . 28047 1 533 . 1 . 1 129 129 SER N N 15 114.381 0.018 . 1 . . . . . 129 Ser N . 28047 1 534 . 1 . 1 130 130 ASP H H 1 8.642 0.002 . 1 . . . . . 130 Asp H . 28047 1 535 . 1 . 1 130 130 ASP HA H 1 4.479 0.002 . 1 . . . . . 130 Asp HA . 28047 1 536 . 1 . 1 130 130 ASP HB2 H 1 2.539 0.000 . 1 . . . . . 130 Asp HB2 . 28047 1 537 . 1 . 1 130 130 ASP HB3 H 1 2.539 0.000 . 1 . . . . . 130 Asp HB3 . 28047 1 538 . 1 . 1 130 130 ASP N N 15 116.669 0.010 . 1 . . . . . 130 Asp N . 28047 1 539 . 1 . 1 131 131 LEU H H 1 8.045 0.002 . 1 . . . . . 131 Leu H . 28047 1 540 . 1 . 1 131 131 LEU HA H 1 4.630 0.007 . 1 . . . . . 131 Leu HA . 28047 1 541 . 1 . 1 131 131 LEU HB2 H 1 1.305 0.000 . 2 . . . . . 131 Leu HB2 . 28047 1 542 . 1 . 1 131 131 LEU HB3 H 1 1.862 0.005 . 2 . . . . . 131 Leu HB3 . 28047 1 543 . 1 . 1 131 131 LEU HG H 1 1.436 0.000 . 1 . . . . . 131 Leu HG . 28047 1 544 . 1 . 1 131 131 LEU HD11 H 1 0.656 0.000 . 2 . . . . . 131 Leu HD11 . 28047 1 545 . 1 . 1 131 131 LEU HD12 H 1 0.656 0.000 . 2 . . . . . 131 Leu HD12 . 28047 1 546 . 1 . 1 131 131 LEU HD13 H 1 0.656 0.000 . 2 . . . . . 131 Leu HD13 . 28047 1 547 . 1 . 1 131 131 LEU HD21 H 1 0.894 0.000 . 2 . . . . . 131 Leu HD21 . 28047 1 548 . 1 . 1 131 131 LEU HD22 H 1 0.894 0.000 . 2 . . . . . 131 Leu HD22 . 28047 1 549 . 1 . 1 131 131 LEU HD23 H 1 0.894 0.000 . 2 . . . . . 131 Leu HD23 . 28047 1 550 . 1 . 1 131 131 LEU N N 15 123.045 0.026 . 1 . . . . . 131 Leu N . 28047 1 551 . 1 . 1 132 132 GLU H H 1 6.731 0.001 . 1 . . . . . 132 Glu H . 28047 1 552 . 1 . 1 132 132 GLU HA H 1 3.713 0.000 . 1 . . . . . 132 Glu HA . 28047 1 553 . 1 . 1 132 132 GLU HB2 H 1 1.846 0.000 . 2 . . . . . 132 Glu HB2 . 28047 1 554 . 1 . 1 132 132 GLU HB3 H 1 2.107 0.000 . 2 . . . . . 132 Glu HB3 . 28047 1 555 . 1 . 1 132 132 GLU HG2 H 1 2.107 0.000 . 2 . . . . . 132 Glu HG2 . 28047 1 556 . 1 . 1 132 132 GLU HG3 H 1 2.356 0.000 . 2 . . . . . 132 Glu HG3 . 28047 1 557 . 1 . 1 132 132 GLU N N 15 119.047 0.041 . 1 . . . . . 132 Glu N . 28047 1 558 . 1 . 1 133 133 ASP H H 1 8.708 0.002 . 1 . . . . . 133 Asp H . 28047 1 559 . 1 . 1 133 133 ASP HA H 1 4.308 0.002 . 1 . . . . . 133 Asp HA . 28047 1 560 . 1 . 1 133 133 ASP HB2 H 1 2.606 0.000 . 1 . . . . . 133 Asp HB2 . 28047 1 561 . 1 . 1 133 133 ASP HB3 H 1 2.606 0.000 . 1 . . . . . 133 Asp HB3 . 28047 1 562 . 1 . 1 133 133 ASP N N 15 115.265 0.070 . 1 . . . . . 133 Asp N . 28047 1 563 . 1 . 1 134 134 LYS H H 1 7.763 0.004 . 1 . . . . . 134 Lys H . 28047 1 564 . 1 . 1 134 134 LYS HA H 1 4.451 0.002 . 1 . . . . . 134 Lys HA . 28047 1 565 . 1 . 1 134 134 LYS HB2 H 1 1.617 0.001 . 2 . . . . . 134 Lys HB2 . 28047 1 566 . 1 . 1 134 134 LYS HB3 H 1 2.133 0.004 . 2 . . . . . 134 Lys HB3 . 28047 1 567 . 1 . 1 134 134 LYS HG2 H 1 1.324 0.000 . 1 . . . . . 134 Lys HG2 . 28047 1 568 . 1 . 1 134 134 LYS HG3 H 1 1.324 0.000 . 1 . . . . . 134 Lys HG3 . 28047 1 569 . 1 . 1 134 134 LYS HD2 H 1 1.617 0.001 . 1 . . . . . 134 Lys HD2 . 28047 1 570 . 1 . 1 134 134 LYS N N 15 118.021 0.018 . 1 . . . . . 134 Lys N . 28047 1 571 . 1 . 1 135 135 ARG H H 1 7.288 0.002 . 1 . . . . . 135 Arg H . 28047 1 572 . 1 . 1 135 135 ARG HA H 1 3.408 0.000 . 1 . . . . . 135 Arg HA . 28047 1 573 . 1 . 1 135 135 ARG HB2 H 1 1.502 0.000 . 2 . . . . . 135 Arg HB2 . 28047 1 574 . 1 . 1 135 135 ARG HB3 H 1 1.892 0.000 . 2 . . . . . 135 Arg HB3 . 28047 1 575 . 1 . 1 135 135 ARG N N 15 120.504 0.012 . 1 . . . . . 135 Arg N . 28047 1 576 . 1 . 1 136 136 GLN H H 1 9.410 0.003 . 1 . . . . . 136 Gln H . 28047 1 577 . 1 . 1 136 136 GLN HA H 1 4.443 0.000 . 1 . . . . . 136 Gln HA . 28047 1 578 . 1 . 1 136 136 GLN N N 15 123.430 0.048 . 1 . . . . . 136 Gln N . 28047 1 579 . 1 . 1 137 137 VAL H H 1 7.379 0.003 . 1 . . . . . 137 Val H . 28047 1 580 . 1 . 1 137 137 VAL HA H 1 3.850 0.006 . 1 . . . . . 137 Val HA . 28047 1 581 . 1 . 1 137 137 VAL HB H 1 1.845 0.001 . 1 . . . . . 137 Val HB . 28047 1 582 . 1 . 1 137 137 VAL HG11 H 1 -0.112 0.000 . 2 . . . . . 137 Val HG11 . 28047 1 583 . 1 . 1 137 137 VAL HG12 H 1 -0.112 0.000 . 2 . . . . . 137 Val HG12 . 28047 1 584 . 1 . 1 137 137 VAL HG13 H 1 -0.112 0.000 . 2 . . . . . 137 Val HG13 . 28047 1 585 . 1 . 1 137 137 VAL HG21 H 1 0.725 0.000 . 2 . . . . . 137 Val HG21 . 28047 1 586 . 1 . 1 137 137 VAL HG22 H 1 0.725 0.000 . 2 . . . . . 137 Val HG22 . 28047 1 587 . 1 . 1 137 137 VAL HG23 H 1 0.725 0.000 . 2 . . . . . 137 Val HG23 . 28047 1 588 . 1 . 1 137 137 VAL N N 15 121.166 0.021 . 1 . . . . . 137 Val N . 28047 1 589 . 1 . 1 138 138 SER H H 1 9.095 0.002 . 1 . . . . . 138 Ser H . 28047 1 590 . 1 . 1 138 138 SER HA H 1 4.229 0.017 . 1 . . . . . 138 Ser HA . 28047 1 591 . 1 . 1 138 138 SER HB2 H 1 3.862 0.000 . 1 . . . . . 138 Ser HB2 . 28047 1 592 . 1 . 1 138 138 SER HB3 H 1 3.862 0.000 . 1 . . . . . 138 Ser HB3 . 28047 1 593 . 1 . 1 138 138 SER N N 15 123.798 0.024 . 1 . . . . . 138 Ser N . 28047 1 594 . 1 . 1 139 139 VAL H H 1 8.661 0.004 . 1 . . . . . 139 Val H . 28047 1 595 . 1 . 1 139 139 VAL HA H 1 3.473 0.000 . 1 . . . . . 139 Val HA . 28047 1 596 . 1 . 1 139 139 VAL HB H 1 1.871 0.000 . 1 . . . . . 139 Val HB . 28047 1 597 . 1 . 1 139 139 VAL HG11 H 1 0.927 0.000 . 2 . . . . . 139 Val HG11 . 28047 1 598 . 1 . 1 139 139 VAL HG12 H 1 0.927 0.000 . 2 . . . . . 139 Val HG12 . 28047 1 599 . 1 . 1 139 139 VAL HG13 H 1 0.927 0.000 . 2 . . . . . 139 Val HG13 . 28047 1 600 . 1 . 1 139 139 VAL HG21 H 1 1.146 0.000 . 2 . . . . . 139 Val HG21 . 28047 1 601 . 1 . 1 139 139 VAL HG22 H 1 1.146 0.000 . 2 . . . . . 139 Val HG22 . 28047 1 602 . 1 . 1 139 139 VAL HG23 H 1 1.146 0.000 . 2 . . . . . 139 Val HG23 . 28047 1 603 . 1 . 1 139 139 VAL N N 15 122.351 0.018 . 1 . . . . . 139 Val N . 28047 1 604 . 1 . 1 140 140 GLU H H 1 8.227 0.001 . 1 . . . . . 140 Glu H . 28047 1 605 . 1 . 1 140 140 GLU HA H 1 3.729 0.000 . 1 . . . . . 140 Glu HA . 28047 1 606 . 1 . 1 140 140 GLU HB2 H 1 1.728 0.000 . 2 . . . . . 140 Glu HB2 . 28047 1 607 . 1 . 1 140 140 GLU HB3 H 1 1.878 0.000 . 2 . . . . . 140 Glu HB3 . 28047 1 608 . 1 . 1 140 140 GLU HG2 H 1 2.136 0.000 . 1 . . . . . 140 Glu HG2 . 28047 1 609 . 1 . 1 140 140 GLU HG3 H 1 2.136 0.000 . 1 . . . . . 140 Glu HG3 . 28047 1 610 . 1 . 1 140 140 GLU N N 15 115.814 0.014 . 1 . . . . . 140 Glu N . 28047 1 611 . 1 . 1 141 141 GLU H H 1 7.845 0.018 . 1 . . . . . 141 Glu H . 28047 1 612 . 1 . 1 141 141 GLU HA H 1 3.852 0.002 . 1 . . . . . 141 Glu HA . 28047 1 613 . 1 . 1 141 141 GLU N N 15 119.594 0.041 . 1 . . . . . 141 Glu N . 28047 1 614 . 1 . 1 142 142 ALA H H 1 7.302 0.002 . 1 . . . . . 142 Ala H . 28047 1 615 . 1 . 1 142 142 ALA HA H 1 3.608 0.001 . 1 . . . . . 142 Ala HA . 28047 1 616 . 1 . 1 142 142 ALA HB1 H 1 0.490 0.006 . 1 . . . . . 142 Ala HB1 . 28047 1 617 . 1 . 1 142 142 ALA HB2 H 1 0.490 0.006 . 1 . . . . . 142 Ala HB2 . 28047 1 618 . 1 . 1 142 142 ALA HB3 H 1 0.490 0.006 . 1 . . . . . 142 Ala HB3 . 28047 1 619 . 1 . 1 142 142 ALA N N 15 124.473 0.031 . 1 . . . . . 142 Ala N . 28047 1 620 . 1 . 1 143 143 LYS H H 1 8.593 0.001 . 1 . . . . . 143 Lys H . 28047 1 621 . 1 . 1 143 143 LYS HA H 1 3.617 0.001 . 1 . . . . . 143 Lys HA . 28047 1 622 . 1 . 1 143 143 LYS HB2 H 1 1.763 0.004 . 1 . . . . . 143 Lys HB2 . 28047 1 623 . 1 . 1 143 143 LYS HB3 H 1 1.763 0.004 . 1 . . . . . 143 Lys HB3 . 28047 1 624 . 1 . 1 143 143 LYS HD2 H 1 1.541 0.000 . 2 . . . . . 143 Lys HD2 . 28047 1 625 . 1 . 1 143 143 LYS HD3 H 1 1.763 0.004 . 2 . . . . . 143 Lys HD3 . 28047 1 626 . 1 . 1 143 143 LYS N N 15 117.912 0.017 . 1 . . . . . 143 Lys N . 28047 1 627 . 1 . 1 144 144 ASN H H 1 8.030 0.003 . 1 . . . . . 144 Asn H . 28047 1 628 . 1 . 1 144 144 ASN HA H 1 4.281 0.002 . 1 . . . . . 144 Asn HA . 28047 1 629 . 1 . 1 144 144 ASN HB2 H 1 2.563 0.001 . 2 . . . . . 144 Asn HB2 . 28047 1 630 . 1 . 1 144 144 ASN HB3 H 1 2.735 0.003 . 2 . . . . . 144 Asn HB3 . 28047 1 631 . 1 . 1 144 144 ASN N N 15 116.491 0.011 . 1 . . . . . 144 Asn N . 28047 1 632 . 1 . 1 145 145 ARG H H 1 7.193 0.003 . 1 . . . . . 145 Arg H . 28047 1 633 . 1 . 1 145 145 ARG HA H 1 3.419 0.002 . 1 . . . . . 145 Arg HA . 28047 1 634 . 1 . 1 145 145 ARG HB2 H 1 1.489 0.000 . 1 . . . . . 145 Arg HB2 . 28047 1 635 . 1 . 1 145 145 ARG HB3 H 1 1.489 0.000 . 1 . . . . . 145 Arg HB3 . 28047 1 636 . 1 . 1 145 145 ARG HG2 H 1 -0.096 0.000 . 1 . . . . . 145 Arg HG2 . 28047 1 637 . 1 . 1 145 145 ARG HG3 H 1 -0.096 0.000 . 1 . . . . . 145 Arg HG3 . 28047 1 638 . 1 . 1 145 145 ARG HD2 H 1 2.561 0.000 . 2 . . . . . 145 Arg HD2 . 28047 1 639 . 1 . 1 145 145 ARG HD3 H 1 2.731 0.000 . 2 . . . . . 145 Arg HD3 . 28047 1 640 . 1 . 1 145 145 ARG N N 15 120.871 0.014 . 1 . . . . . 145 Arg N . 28047 1 641 . 1 . 1 146 146 ALA H H 1 7.887 0.003 . 1 . . . . . 146 Ala H . 28047 1 642 . 1 . 1 146 146 ALA HA H 1 3.673 0.017 . 1 . . . . . 146 Ala HA . 28047 1 643 . 1 . 1 146 146 ALA HB1 H 1 1.516 0.013 . 1 . . . . . 146 Ala HB1 . 28047 1 644 . 1 . 1 146 146 ALA HB2 H 1 1.516 0.013 . 1 . . . . . 146 Ala HB2 . 28047 1 645 . 1 . 1 146 146 ALA HB3 H 1 1.516 0.013 . 1 . . . . . 146 Ala HB3 . 28047 1 646 . 1 . 1 146 146 ALA N N 15 120.296 0.016 . 1 . . . . . 146 Ala N . 28047 1 647 . 1 . 1 147 147 ASP H H 1 8.680 0.002 . 1 . . . . . 147 Asp H . 28047 1 648 . 1 . 1 147 147 ASP HA H 1 4.436 0.001 . 1 . . . . . 147 Asp HA . 28047 1 649 . 1 . 1 147 147 ASP HB2 H 1 2.578 0.000 . 2 . . . . . 147 Asp HB2 . 28047 1 650 . 1 . 1 147 147 ASP HB3 H 1 2.782 0.011 . 2 . . . . . 147 Asp HB3 . 28047 1 651 . 1 . 1 147 147 ASP N N 15 117.333 0.021 . 1 . . . . . 147 Asp N . 28047 1 652 . 1 . 1 148 148 GLN H H 1 7.725 0.002 . 1 . . . . . 148 Gln H . 28047 1 653 . 1 . 1 148 148 GLN HA H 1 3.929 0.003 . 1 . . . . . 148 Gln HA . 28047 1 654 . 1 . 1 148 148 GLN N N 15 120.624 0.044 . 1 . . . . . 148 Gln N . 28047 1 655 . 1 . 1 149 149 TRP H H 1 7.678 0.003 . 1 . . . . . 149 Trp H . 28047 1 656 . 1 . 1 149 149 TRP HA H 1 4.664 0.001 . 1 . . . . . 149 Trp HA . 28047 1 657 . 1 . 1 149 149 TRP HB2 H 1 2.911 0.000 . 2 . . . . . 149 Trp HB2 . 28047 1 658 . 1 . 1 149 149 TRP HB3 H 1 3.173 0.003 . 2 . . . . . 149 Trp HB3 . 28047 1 659 . 1 . 1 149 149 TRP HE1 H 1 9.898 0.003 . 1 . . . . . 149 Trp HE1 . 28047 1 660 . 1 . 1 149 149 TRP N N 15 118.775 0.021 . 1 . . . . . 149 Trp N . 28047 1 661 . 1 . 1 149 149 TRP NE1 N 15 126.821 0.040 . 1 . . . . . 149 Trp NE1 . 28047 1 662 . 1 . 1 150 150 ASN H H 1 8.215 0.003 . 1 . . . . . 150 Asn H . 28047 1 663 . 1 . 1 150 150 ASN HA H 1 4.431 0.004 . 1 . . . . . 150 Asn HA . 28047 1 664 . 1 . 1 150 150 ASN HB2 H 1 2.764 0.003 . 2 . . . . . 150 Asn HB2 . 28047 1 665 . 1 . 1 150 150 ASN HB3 H 1 3.142 0.000 . 2 . . . . . 150 Asn HB3 . 28047 1 666 . 1 . 1 150 150 ASN N N 15 117.265 0.044 . 1 . . . . . 150 Asn N . 28047 1 667 . 1 . 1 151 151 VAL H H 1 8.363 0.002 . 1 . . . . . 151 Val H . 28047 1 668 . 1 . 1 151 151 VAL HA H 1 4.958 0.005 . 1 . . . . . 151 Val HA . 28047 1 669 . 1 . 1 151 151 VAL HB H 1 2.796 0.000 . 1 . . . . . 151 Val HB . 28047 1 670 . 1 . 1 151 151 VAL HG11 H 1 0.993 0.000 . 2 . . . . . 151 Val HG11 . 28047 1 671 . 1 . 1 151 151 VAL HG12 H 1 0.993 0.000 . 2 . . . . . 151 Val HG12 . 28047 1 672 . 1 . 1 151 151 VAL HG13 H 1 0.993 0.000 . 2 . . . . . 151 Val HG13 . 28047 1 673 . 1 . 1 151 151 VAL HG21 H 1 1.178 0.000 . 2 . . . . . 151 Val HG21 . 28047 1 674 . 1 . 1 151 151 VAL HG22 H 1 1.178 0.000 . 2 . . . . . 151 Val HG22 . 28047 1 675 . 1 . 1 151 151 VAL HG23 H 1 1.178 0.000 . 2 . . . . . 151 Val HG23 . 28047 1 676 . 1 . 1 151 151 VAL N N 15 110.332 0.016 . 1 . . . . . 151 Val N . 28047 1 677 . 1 . 1 152 152 ASN H H 1 8.943 0.001 . 1 . . . . . 152 Asn H . 28047 1 678 . 1 . 1 152 152 ASN HA H 1 4.949 0.002 . 1 . . . . . 152 Asn HA . 28047 1 679 . 1 . 1 152 152 ASN HB2 H 1 2.605 0.002 . 1 . . . . . 152 Asn HB2 . 28047 1 680 . 1 . 1 152 152 ASN HB3 H 1 2.605 0.002 . 1 . . . . . 152 Asn HB3 . 28047 1 681 . 1 . 1 152 152 ASN N N 15 118.116 0.061 . 1 . . . . . 152 Asn N . 28047 1 682 . 1 . 1 153 153 TYR H H 1 8.151 0.002 . 1 . . . . . 153 Tyr H . 28047 1 683 . 1 . 1 153 153 TYR HA H 1 5.934 0.005 . 1 . . . . . 153 Tyr HA . 28047 1 684 . 1 . 1 153 153 TYR HB2 H 1 2.587 0.013 . 2 . . . . . 153 Tyr HB2 . 28047 1 685 . 1 . 1 153 153 TYR HB3 H 1 2.823 0.000 . 2 . . . . . 153 Tyr HB3 . 28047 1 686 . 1 . 1 153 153 TYR N N 15 119.058 0.037 . 1 . . . . . 153 Tyr N . 28047 1 687 . 1 . 1 154 154 VAL H H 1 8.081 0.003 . 1 . . . . . 154 Val H . 28047 1 688 . 1 . 1 154 154 VAL HA H 1 3.688 0.003 . 1 . . . . . 154 Val HA . 28047 1 689 . 1 . 1 154 154 VAL HB H 1 1.363 0.000 . 1 . . . . . 154 Val HB . 28047 1 690 . 1 . 1 154 154 VAL HG11 H 1 0.653 0.002 . 1 . . . . . 154 Val HG11 . 28047 1 691 . 1 . 1 154 154 VAL HG12 H 1 0.653 0.002 . 1 . . . . . 154 Val HG12 . 28047 1 692 . 1 . 1 154 154 VAL HG13 H 1 0.653 0.002 . 1 . . . . . 154 Val HG13 . 28047 1 693 . 1 . 1 154 154 VAL HG21 H 1 0.653 0.002 . 1 . . . . . 154 Val HG21 . 28047 1 694 . 1 . 1 154 154 VAL HG22 H 1 0.653 0.002 . 1 . . . . . 154 Val HG22 . 28047 1 695 . 1 . 1 154 154 VAL HG23 H 1 0.653 0.002 . 1 . . . . . 154 Val HG23 . 28047 1 696 . 1 . 1 154 154 VAL N N 15 128.776 0.059 . 1 . . . . . 154 Val N . 28047 1 697 . 1 . 1 155 155 GLU H H 1 8.184 0.001 . 1 . . . . . 155 Glu H . 28047 1 698 . 1 . 1 155 155 GLU HA H 1 5.175 0.009 . 1 . . . . . 155 Glu HA . 28047 1 699 . 1 . 1 155 155 GLU HB2 H 1 1.668 0.018 . 1 . . . . . 155 Glu HB2 . 28047 1 700 . 1 . 1 155 155 GLU HB3 H 1 1.668 0.018 . 1 . . . . . 155 Glu HB3 . 28047 1 701 . 1 . 1 155 155 GLU HG2 H 1 2.181 0.000 . 1 . . . . . 155 Glu HG2 . 28047 1 702 . 1 . 1 155 155 GLU HG3 H 1 2.181 0.000 . 1 . . . . . 155 Glu HG3 . 28047 1 703 . 1 . 1 155 155 GLU N N 15 123.097 0.043 . 1 . . . . . 155 Glu N . 28047 1 704 . 1 . 1 156 156 THR H H 1 8.902 0.001 . 1 . . . . . 156 Thr H . 28047 1 705 . 1 . 1 156 156 THR HA H 1 4.754 0.020 . 1 . . . . . 156 Thr HA . 28047 1 706 . 1 . 1 156 156 THR N N 15 114.659 0.024 . 1 . . . . . 156 Thr N . 28047 1 707 . 1 . 1 157 157 SER H H 1 8.015 0.001 . 1 . . . . . 157 Ser H . 28047 1 708 . 1 . 1 157 157 SER HA H 1 4.886 0.000 . 1 . . . . . 157 Ser HA . 28047 1 709 . 1 . 1 157 157 SER N N 15 110.624 0.037 . 1 . . . . . 157 Ser N . 28047 1 710 . 1 . 1 158 158 ALA H H 1 8.989 0.006 . 1 . . . . . 158 Ala H . 28047 1 711 . 1 . 1 158 158 ALA HA H 1 3.816 0.004 . 1 . . . . . 158 Ala HA . 28047 1 712 . 1 . 1 158 158 ALA HB1 H 1 1.448 0.001 . 1 . . . . . 158 Ala HB1 . 28047 1 713 . 1 . 1 158 158 ALA HB2 H 1 1.448 0.001 . 1 . . . . . 158 Ala HB2 . 28047 1 714 . 1 . 1 158 158 ALA HB3 H 1 1.448 0.001 . 1 . . . . . 158 Ala HB3 . 28047 1 715 . 1 . 1 158 158 ALA N N 15 132.171 0.024 . 1 . . . . . 158 Ala N . 28047 1 716 . 1 . 1 159 159 LYS H H 1 6.874 0.003 . 1 . . . . . 159 Lys H . 28047 1 717 . 1 . 1 159 159 LYS HA H 1 2.334 0.007 . 1 . . . . . 159 Lys HA . 28047 1 718 . 1 . 1 159 159 LYS HB2 H 1 0.240 0.000 . 2 . . . . . 159 Lys HB2 . 28047 1 719 . 1 . 1 159 159 LYS HB3 H 1 0.947 0.000 . 2 . . . . . 159 Lys HB3 . 28047 1 720 . 1 . 1 159 159 LYS HG2 H 1 0.240 0.000 . 1 . . . . . 159 Lys HG2 . 28047 1 721 . 1 . 1 159 159 LYS N N 15 115.282 0.016 . 1 . . . . . 159 Lys N . 28047 1 722 . 1 . 1 160 160 THR H H 1 7.697 0.003 . 1 . . . . . 160 Thr H . 28047 1 723 . 1 . 1 160 160 THR HA H 1 4.059 0.005 . 1 . . . . . 160 Thr HA . 28047 1 724 . 1 . 1 160 160 THR HB H 1 4.354 0.000 . 1 . . . . . 160 Thr HB . 28047 1 725 . 1 . 1 160 160 THR HG21 H 1 0.956 0.000 . 1 . . . . . 160 Thr HG21 . 28047 1 726 . 1 . 1 160 160 THR HG22 H 1 0.956 0.000 . 1 . . . . . 160 Thr HG22 . 28047 1 727 . 1 . 1 160 160 THR HG23 H 1 0.956 0.000 . 1 . . . . . 160 Thr HG23 . 28047 1 728 . 1 . 1 160 160 THR N N 15 105.792 0.049 . 1 . . . . . 160 Thr N . 28047 1 729 . 1 . 1 161 161 ARG H H 1 7.629 0.003 . 1 . . . . . 161 Arg H . 28047 1 730 . 1 . 1 161 161 ARG HA H 1 3.423 0.005 . 1 . . . . . 161 Arg HA . 28047 1 731 . 1 . 1 161 161 ARG HB2 H 1 1.690 0.000 . 2 . . . . . 161 Arg HB2 . 28047 1 732 . 1 . 1 161 161 ARG HB3 H 1 2.141 0.000 . 2 . . . . . 161 Arg HB3 . 28047 1 733 . 1 . 1 161 161 ARG HG2 H 1 1.145 0.000 . 2 . . . . . 161 Arg HG2 . 28047 1 734 . 1 . 1 161 161 ARG HG3 H 1 1.690 0.000 . 2 . . . . . 161 Arg HG3 . 28047 1 735 . 1 . 1 161 161 ARG N N 15 118.100 0.034 . 1 . . . . . 161 Arg N . 28047 1 736 . 1 . 1 162 162 ALA H H 1 7.541 0.004 . 1 . . . . . 162 Ala H . 28047 1 737 . 1 . 1 162 162 ALA HA H 1 4.049 0.003 . 1 . . . . . 162 Ala HA . 28047 1 738 . 1 . 1 162 162 ALA HB1 H 1 1.107 0.002 . 1 . . . . . 162 Ala HB1 . 28047 1 739 . 1 . 1 162 162 ALA HB2 H 1 1.107 0.002 . 1 . . . . . 162 Ala HB2 . 28047 1 740 . 1 . 1 162 162 ALA HB3 H 1 1.107 0.002 . 1 . . . . . 162 Ala HB3 . 28047 1 741 . 1 . 1 162 162 ALA N N 15 126.202 0.028 . 1 . . . . . 162 Ala N . 28047 1 742 . 1 . 1 163 163 ASN H H 1 8.927 0.005 . 1 . . . . . 163 Asn H . 28047 1 743 . 1 . 1 163 163 ASN HA H 1 4.539 0.002 . 1 . . . . . 163 Asn HA . 28047 1 744 . 1 . 1 163 163 ASN HB2 H 1 2.710 0.000 . 2 . . . . . 163 Asn HB2 . 28047 1 745 . 1 . 1 163 163 ASN HB3 H 1 3.193 0.018 . 2 . . . . . 163 Asn HB3 . 28047 1 746 . 1 . 1 163 163 ASN N N 15 115.749 0.033 . 1 . . . . . 163 Asn N . 28047 1 747 . 1 . 1 164 164 VAL H H 1 7.398 0.002 . 1 . . . . . 164 Val H . 28047 1 748 . 1 . 1 164 164 VAL HA H 1 3.378 0.000 . 1 . . . . . 164 Val HA . 28047 1 749 . 1 . 1 164 164 VAL HB H 1 1.830 0.003 . 1 . . . . . 164 Val HB . 28047 1 750 . 1 . 1 164 164 VAL HG11 H 1 0.697 0.000 . 2 . . . . . 164 Val HG11 . 28047 1 751 . 1 . 1 164 164 VAL HG12 H 1 0.697 0.000 . 2 . . . . . 164 Val HG12 . 28047 1 752 . 1 . 1 164 164 VAL HG13 H 1 0.697 0.000 . 2 . . . . . 164 Val HG13 . 28047 1 753 . 1 . 1 164 164 VAL HG21 H 1 0.998 0.000 . 2 . . . . . 164 Val HG21 . 28047 1 754 . 1 . 1 164 164 VAL HG22 H 1 0.998 0.000 . 2 . . . . . 164 Val HG22 . 28047 1 755 . 1 . 1 164 164 VAL HG23 H 1 0.998 0.000 . 2 . . . . . 164 Val HG23 . 28047 1 756 . 1 . 1 164 164 VAL N N 15 120.038 0.032 . 1 . . . . . 164 Val N . 28047 1 757 . 1 . 1 165 165 ASP H H 1 8.084 0.003 . 1 . . . . . 165 Asp H . 28047 1 758 . 1 . 1 165 165 ASP HA H 1 4.484 0.002 . 1 . . . . . 165 Asp HA . 28047 1 759 . 1 . 1 165 165 ASP HB2 H 1 2.477 0.008 . 1 . . . . . 165 Asp HB2 . 28047 1 760 . 1 . 1 165 165 ASP HB3 H 1 2.477 0.008 . 1 . . . . . 165 Asp HB3 . 28047 1 761 . 1 . 1 165 165 ASP N N 15 116.637 0.009 . 1 . . . . . 165 Asp N . 28047 1 762 . 1 . 1 166 166 LYS H H 1 7.711 0.005 . 1 . . . . . 166 Lys H . 28047 1 763 . 1 . 1 166 166 LYS HA H 1 3.861 0.000 . 1 . . . . . 166 Lys HA . 28047 1 764 . 1 . 1 166 166 LYS HB2 H 1 1.475 0.000 . 2 . . . . . 166 Lys HB2 . 28047 1 765 . 1 . 1 166 166 LYS HB3 H 1 1.690 0.000 . 2 . . . . . 166 Lys HB3 . 28047 1 766 . 1 . 1 166 166 LYS HG2 H 1 1.475 0.000 . 1 . . . . . 166 Lys HG2 . 28047 1 767 . 1 . 1 166 166 LYS HG3 H 1 1.475 0.000 . 1 . . . . . 166 Lys HG3 . 28047 1 768 . 1 . 1 166 166 LYS N N 15 117.168 0.014 . 1 . . . . . 166 Lys N . 28047 1 769 . 1 . 1 167 167 VAL H H 1 7.415 0.002 . 1 . . . . . 167 Val H . 28047 1 770 . 1 . 1 167 167 VAL HA H 1 3.638 0.001 . 1 . . . . . 167 Val HA . 28047 1 771 . 1 . 1 167 167 VAL HB H 1 1.666 0.000 . 1 . . . . . 167 Val HB . 28047 1 772 . 1 . 1 167 167 VAL HG11 H 1 0.643 0.000 . 1 . . . . . 167 Val HG11 . 28047 1 773 . 1 . 1 167 167 VAL HG12 H 1 0.643 0.000 . 1 . . . . . 167 Val HG12 . 28047 1 774 . 1 . 1 167 167 VAL HG13 H 1 0.643 0.000 . 1 . . . . . 167 Val HG13 . 28047 1 775 . 1 . 1 167 167 VAL HG21 H 1 0.643 0.000 . 1 . . . . . 167 Val HG21 . 28047 1 776 . 1 . 1 167 167 VAL HG22 H 1 0.643 0.000 . 1 . . . . . 167 Val HG22 . 28047 1 777 . 1 . 1 167 167 VAL HG23 H 1 0.643 0.000 . 1 . . . . . 167 Val HG23 . 28047 1 778 . 1 . 1 167 167 VAL N N 15 109.585 0.016 . 1 . . . . . 167 Val N . 28047 1 779 . 1 . 1 168 168 PHE H H 1 6.678 0.002 . 1 . . . . . 168 Phe H . 28047 1 780 . 1 . 1 168 168 PHE HA H 1 3.650 0.003 . 1 . . . . . 168 Phe HA . 28047 1 781 . 1 . 1 168 168 PHE HB2 H 1 1.844 0.000 . 2 . . . . . 168 Phe HB2 . 28047 1 782 . 1 . 1 168 168 PHE HB3 H 1 2.076 0.000 . 2 . . . . . 168 Phe HB3 . 28047 1 783 . 1 . 1 168 168 PHE N N 15 116.752 0.007 . 1 . . . . . 168 Phe N . 28047 1 784 . 1 . 1 169 169 PHE H H 1 8.912 0.002 . 1 . . . . . 169 Phe H . 28047 1 785 . 1 . 1 169 169 PHE HA H 1 4.064 0.001 . 1 . . . . . 169 Phe HA . 28047 1 786 . 1 . 1 169 169 PHE HB2 H 1 2.829 0.000 . 2 . . . . . 169 Phe HB2 . 28047 1 787 . 1 . 1 169 169 PHE HB3 H 1 3.224 0.000 . 2 . . . . . 169 Phe HB3 . 28047 1 788 . 1 . 1 169 169 PHE HD1 H 1 7.399 0.000 . 1 . . . . . 169 Phe HD1 . 28047 1 789 . 1 . 1 169 169 PHE HD2 H 1 7.399 0.000 . 1 . . . . . 169 Phe HD2 . 28047 1 790 . 1 . 1 169 169 PHE N N 15 119.067 0.019 . 1 . . . . . 169 Phe N . 28047 1 791 . 1 . 1 170 170 ASP H H 1 9.426 0.003 . 1 . . . . . 170 Asp H . 28047 1 792 . 1 . 1 170 170 ASP HA H 1 4.326 0.002 . 1 . . . . . 170 Asp HA . 28047 1 793 . 1 . 1 170 170 ASP HB2 H 1 2.400 0.000 . 2 . . . . . 170 Asp HB2 . 28047 1 794 . 1 . 1 170 170 ASP HB3 H 1 2.718 0.000 . 2 . . . . . 170 Asp HB3 . 28047 1 795 . 1 . 1 170 170 ASP N N 15 119.793 0.036 . 1 . . . . . 170 Asp N . 28047 1 796 . 1 . 1 171 171 LEU H H 1 7.508 0.002 . 1 . . . . . 171 Leu H . 28047 1 797 . 1 . 1 171 171 LEU HA H 1 3.947 0.006 . 1 . . . . . 171 Leu HA . 28047 1 798 . 1 . 1 171 171 LEU HB2 H 1 1.376 0.000 . 2 . . . . . 171 Leu HB2 . 28047 1 799 . 1 . 1 171 171 LEU HB3 H 1 1.603 0.000 . 2 . . . . . 171 Leu HB3 . 28047 1 800 . 1 . 1 171 171 LEU HD11 H 1 0.497 0.000 . 2 . . . . . 171 Leu HD11 . 28047 1 801 . 1 . 1 171 171 LEU HD12 H 1 0.497 0.000 . 2 . . . . . 171 Leu HD12 . 28047 1 802 . 1 . 1 171 171 LEU HD13 H 1 0.497 0.000 . 2 . . . . . 171 Leu HD13 . 28047 1 803 . 1 . 1 171 171 LEU HD21 H 1 0.630 0.000 . 2 . . . . . 171 Leu HD21 . 28047 1 804 . 1 . 1 171 171 LEU HD22 H 1 0.630 0.000 . 2 . . . . . 171 Leu HD22 . 28047 1 805 . 1 . 1 171 171 LEU HD23 H 1 0.630 0.000 . 2 . . . . . 171 Leu HD23 . 28047 1 806 . 1 . 1 171 171 LEU N N 15 119.742 0.019 . 1 . . . . . 171 Leu N . 28047 1 807 . 1 . 1 172 172 MET H H 1 8.145 0.002 . 1 . . . . . 172 Met H . 28047 1 808 . 1 . 1 172 172 MET HA H 1 3.357 0.001 . 1 . . . . . 172 Met HA . 28047 1 809 . 1 . 1 172 172 MET HB2 H 1 1.598 0.000 . 2 . . . . . 172 Met HB2 . 28047 1 810 . 1 . 1 172 172 MET HB3 H 1 2.355 0.000 . 2 . . . . . 172 Met HB3 . 28047 1 811 . 1 . 1 172 172 MET HG2 H 1 1.827 0.000 . 2 . . . . . 172 Met HG2 . 28047 1 812 . 1 . 1 172 172 MET HG3 H 1 2.755 0.000 . 2 . . . . . 172 Met HG3 . 28047 1 813 . 1 . 1 172 172 MET N N 15 117.108 0.026 . 1 . . . . . 172 Met N . 28047 1 814 . 1 . 1 173 173 ARG H H 1 8.209 0.004 . 1 . . . . . 173 Arg H . 28047 1 815 . 1 . 1 173 173 ARG N N 15 117.082 0.010 . 1 . . . . . 173 Arg N . 28047 1 816 . 1 . 1 174 174 GLU H H 1 7.541 0.005 . 1 . . . . . 174 Glu H . 28047 1 817 . 1 . 1 174 174 GLU HA H 1 4.116 0.000 . 1 . . . . . 174 Glu HA . 28047 1 818 . 1 . 1 174 174 GLU HG2 H 1 2.315 0.000 . 1 . . . . . 174 Glu HG2 . 28047 1 819 . 1 . 1 174 174 GLU HG3 H 1 2.315 0.000 . 1 . . . . . 174 Glu HG3 . 28047 1 820 . 1 . 1 174 174 GLU N N 15 120.726 0.060 . 1 . . . . . 174 Glu N . 28047 1 821 . 1 . 1 175 175 ILE H H 1 8.196 0.003 . 1 . . . . . 175 Ile H . 28047 1 822 . 1 . 1 175 175 ILE HA H 1 3.398 0.010 . 1 . . . . . 175 Ile HA . 28047 1 823 . 1 . 1 175 175 ILE HB H 1 1.385 0.000 . 1 . . . . . 175 Ile HB . 28047 1 824 . 1 . 1 175 175 ILE HG21 H 1 0.859 0.000 . 1 . . . . . 175 Ile HG21 . 28047 1 825 . 1 . 1 175 175 ILE HG22 H 1 0.859 0.000 . 1 . . . . . 175 Ile HG22 . 28047 1 826 . 1 . 1 175 175 ILE HG23 H 1 0.859 0.000 . 1 . . . . . 175 Ile HG23 . 28047 1 827 . 1 . 1 175 175 ILE HD11 H 1 0.473 0.000 . 1 . . . . . 175 Ile HD11 . 28047 1 828 . 1 . 1 175 175 ILE HD12 H 1 0.473 0.000 . 1 . . . . . 175 Ile HD12 . 28047 1 829 . 1 . 1 175 175 ILE HD13 H 1 0.473 0.000 . 1 . . . . . 175 Ile HD13 . 28047 1 830 . 1 . 1 175 175 ILE N N 15 120.746 0.015 . 1 . . . . . 175 Ile N . 28047 1 831 . 1 . 1 176 176 ARG H H 1 8.504 0.002 . 1 . . . . . 176 Arg H . 28047 1 832 . 1 . 1 176 176 ARG HA H 1 3.618 0.000 . 1 . . . . . 176 Arg HA . 28047 1 833 . 1 . 1 176 176 ARG N N 15 119.727 0.014 . 1 . . . . . 176 Arg N . 28047 1 834 . 1 . 1 177 177 ALA H H 1 7.786 0.002 . 1 . . . . . 177 Ala H . 28047 1 835 . 1 . 1 177 177 ALA HA H 1 4.056 0.007 . 1 . . . . . 177 Ala HA . 28047 1 836 . 1 . 1 177 177 ALA HB1 H 1 1.486 0.007 . 1 . . . . . 177 Ala HB1 . 28047 1 837 . 1 . 1 177 177 ALA HB2 H 1 1.486 0.007 . 1 . . . . . 177 Ala HB2 . 28047 1 838 . 1 . 1 177 177 ALA HB3 H 1 1.486 0.007 . 1 . . . . . 177 Ala HB3 . 28047 1 839 . 1 . 1 177 177 ALA N N 15 119.716 0.018 . 1 . . . . . 177 Ala N . 28047 1 840 . 1 . 1 178 178 ARG H H 1 7.696 0.003 . 1 . . . . . 178 Arg H . 28047 1 841 . 1 . 1 178 178 ARG N N 15 117.184 0.017 . 1 . . . . . 178 Arg N . 28047 1 842 . 1 . 1 179 179 LYS H H 1 8.079 0.004 . 1 . . . . . 179 Lys H . 28047 1 843 . 1 . 1 179 179 LYS HA H 1 4.055 0.006 . 1 . . . . . 179 Lys HA . 28047 1 844 . 1 . 1 179 179 LYS HB2 H 1 1.861 0.000 . 1 . . . . . 179 Lys HB2 . 28047 1 845 . 1 . 1 179 179 LYS HB3 H 1 1.861 0.000 . 1 . . . . . 179 Lys HB3 . 28047 1 846 . 1 . 1 179 179 LYS N N 15 119.032 0.032 . 1 . . . . . 179 Lys N . 28047 1 847 . 1 . 1 180 180 MET H H 1 7.910 0.003 . 1 . . . . . 180 Met H . 28047 1 848 . 1 . 1 180 180 MET HA H 1 4.275 0.003 . 1 . . . . . 180 Met HA . 28047 1 849 . 1 . 1 180 180 MET HB2 H 1 2.081 0.000 . 1 . . . . . 180 Met HB2 . 28047 1 850 . 1 . 1 180 180 MET HB3 H 1 2.081 0.000 . 1 . . . . . 180 Met HB3 . 28047 1 851 . 1 . 1 180 180 MET HG2 H 1 2.566 0.000 . 2 . . . . . 180 Met HG2 . 28047 1 852 . 1 . 1 180 180 MET HG3 H 1 2.709 0.000 . 2 . . . . . 180 Met HG3 . 28047 1 853 . 1 . 1 180 180 MET N N 15 117.390 0.016 . 1 . . . . . 180 Met N . 28047 1 854 . 1 . 1 181 181 GLU H H 1 7.728 0.002 . 1 . . . . . 181 Glu H . 28047 1 855 . 1 . 1 181 181 GLU HA H 1 4.117 0.005 . 1 . . . . . 181 Glu HA . 28047 1 856 . 1 . 1 181 181 GLU HB2 H 1 2.051 0.002 . 1 . . . . . 181 Glu HB2 . 28047 1 857 . 1 . 1 181 181 GLU HB3 H 1 2.051 0.002 . 1 . . . . . 181 Glu HB3 . 28047 1 858 . 1 . 1 181 181 GLU HG2 H 1 2.329 0.000 . 1 . . . . . 181 Glu HG2 . 28047 1 859 . 1 . 1 181 181 GLU HG3 H 1 2.329 0.000 . 1 . . . . . 181 Glu HG3 . 28047 1 860 . 1 . 1 181 181 GLU N N 15 119.898 0.015 . 1 . . . . . 181 Glu N . 28047 1 861 . 1 . 1 182 182 ASP H H 1 8.043 0.001 . 1 . . . . . 182 Asp H . 28047 1 862 . 1 . 1 182 182 ASP HA H 1 4.636 0.039 . 1 . . . . . 182 Asp HA . 28047 1 863 . 1 . 1 182 182 ASP HB2 H 1 2.634 0.018 . 1 . . . . . 182 Asp HB2 . 28047 1 864 . 1 . 1 182 182 ASP HB3 H 1 2.634 0.018 . 1 . . . . . 182 Asp HB3 . 28047 1 865 . 1 . 1 182 182 ASP N N 15 119.399 0.025 . 1 . . . . . 182 Asp N . 28047 1 866 . 1 . 1 183 183 SER H H 1 7.911 0.004 . 1 . . . . . 183 Ser H . 28047 1 867 . 1 . 1 183 183 SER HA H 1 4.409 0.007 . 1 . . . . . 183 Ser HA . 28047 1 868 . 1 . 1 183 183 SER HB2 H 1 3.871 0.002 . 1 . . . . . 183 Ser HB2 . 28047 1 869 . 1 . 1 183 183 SER HB3 H 1 3.871 0.002 . 1 . . . . . 183 Ser HB3 . 28047 1 870 . 1 . 1 183 183 SER N N 15 115.424 0.014 . 1 . . . . . 183 Ser N . 28047 1 871 . 1 . 1 184 184 LYS H H 1 7.753 0.003 . 1 . . . . . 184 Lys H . 28047 1 872 . 1 . 1 184 184 LYS HA H 1 4.095 0.001 . 1 . . . . . 184 Lys HA . 28047 1 873 . 1 . 1 184 184 LYS HB2 H 1 1.714 0.002 . 1 . . . . . 184 Lys HB2 . 28047 1 874 . 1 . 1 184 184 LYS HB3 H 1 1.714 0.002 . 1 . . . . . 184 Lys HB3 . 28047 1 875 . 1 . 1 184 184 LYS HG2 H 1 1.365 0.001 . 1 . . . . . 184 Lys HG2 . 28047 1 876 . 1 . 1 184 184 LYS HG3 H 1 1.365 0.001 . 1 . . . . . 184 Lys HG3 . 28047 1 877 . 1 . 1 184 184 LYS N N 15 127.939 0.017 . 1 . . . . . 184 Lys N . 28047 1 stop_ save_ save_GDP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode GDP _Assigned_chem_shift_list.Entry_ID 28047 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28047 2 2 '3D 1H-15N NOESY' . . . 28047 2 3 '3D 1H-15N TOCSY' . . . 28047 2 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 . 2 . 2 1 1 GDP HN1 H 1 12.959 0.000 . 1 . . . . . 1 GDP HN1 . 28047 2 2 . 2 . 2 1 1 GDP N1 N 15 146.685 0.000 . 1 . . . . . 1 GDP N1 . 28047 2 stop_ save_