data_28076 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28076 _Entry.Title ; Backbone resonances of the tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1. ITSM-bound state. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-09 _Entry.Accession_date 2020-02-09 _Entry.Last_release_date 2020-02-10 _Entry.Original_release_date 2020-02-10 _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 ; The tandem SH2 domain of SHP2 interacts with the bidentate ITIM-ITSM phosphopeptide creating a heterogeneous mixture of bound states. While cSH2 is always bound to ITSM, nSH2 can be bound to ITIM or to ITSM, depending on the ratio of peptide to protein. Here, the resonances of the state in which nSH2 is bound to ITSM are reported. ; _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 Michelangelo Marasco . . . . 28076 2 John Kirkpatrick . P. . . 28076 3 Teresa Carlomagno . . . . 28076 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 28076 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'AK Carlomagno' . 28076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 581 28076 '15N chemical shifts' 193 28076 '1H chemical shifts' 193 28076 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-11-13 . original BMRB . 28076 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28069 'nSH2 domain of SHP2' 28076 BMRB 28070 'cSH2 domain of SHP2' 28076 BMRB 28071 'tandem SH2 domain of SHP2' 28076 BMRB 28072 'cSH2 domain of SHP2 in complex with the ITIM of PD-1' 28076 BMRB 28073 'nSH2 domain of SHP2 in complex with the ITSM of PD-1' 28076 BMRB 28074 'nSH2 domain of SHP2 in complex with the ITIM of PD-1' 28076 BMRB 28075 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITIM-bound state' 28076 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28076 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32236803 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N chemical shift assignments of SHP2 SH2 domains in complex with PD-1 immune-tyrosine motifs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 14 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD 0353 _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 179 _Citation.Page_last 188 _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 Michelangelo Marasco . . . . 28076 1 2 John Kirkpatrick . P. . . 28076 1 3 Teresa Carlomagno . . . . 28076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28076 _Assembly.ID 1 _Assembly.Name 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'all free' _Assembly.Molecular_mass 24912.9987 _Assembly.Enzyme_commission_number . _Assembly.Details ; The term "ITSM-bound state" refers to the fact the assignments correspond to the state in which the nSH2 of tSH2 is bound to the ITSM part of this peptide, i.e. -EQTE(pY)ATIVFP. ; _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 Tandem 1 $Tandem A . yes native no no . . . 28076 1 2 ITIM-ITSM 2 $ITIM-ITSM B . no native no no . . . 28076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tandem _Entity.Sf_category entity _Entity.Sf_framecode Tandem _Entity.Entry_ID 28076 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tandem _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPMASRRWFHPNITGVEAEN LLLTRGVDGSFLARPSKSNP GDFTLSVRRNGAVTHIKIQN TGDYYDLYGGEKFATLAELV QYYMEHHGQLKEKNGDVIEL KYPLNCADPTSERWFHGHLS GKEAEKLLTEKGKHGSFLVR ESQSHPGDFVLSVRTGDDKG ESNDGKSKVTHVMIRCQELK YDVGGGERFDSLTDLVEHYK KNPMVETLGTVLQLKQPLNT TR ; _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 222 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24912.9987 _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 . GLY . 28076 1 2 . PRO . 28076 1 3 . MET . 28076 1 4 . ALA . 28076 1 5 . SER . 28076 1 6 . ARG . 28076 1 7 . ARG . 28076 1 8 . TRP . 28076 1 9 . PHE . 28076 1 10 . HIS . 28076 1 11 . PRO . 28076 1 12 . ASN . 28076 1 13 . ILE . 28076 1 14 . THR . 28076 1 15 . GLY . 28076 1 16 . VAL . 28076 1 17 . GLU . 28076 1 18 . ALA . 28076 1 19 . GLU . 28076 1 20 . ASN . 28076 1 21 . LEU . 28076 1 22 . LEU . 28076 1 23 . LEU . 28076 1 24 . THR . 28076 1 25 . ARG . 28076 1 26 . GLY . 28076 1 27 . VAL . 28076 1 28 . ASP . 28076 1 29 . GLY . 28076 1 30 . SER . 28076 1 31 . PHE . 28076 1 32 . LEU . 28076 1 33 . ALA . 28076 1 34 . ARG . 28076 1 35 . PRO . 28076 1 36 . SER . 28076 1 37 . LYS . 28076 1 38 . SER . 28076 1 39 . ASN . 28076 1 40 . PRO . 28076 1 41 . GLY . 28076 1 42 . ASP . 28076 1 43 . PHE . 28076 1 44 . THR . 28076 1 45 . LEU . 28076 1 46 . SER . 28076 1 47 . VAL . 28076 1 48 . ARG . 28076 1 49 . ARG . 28076 1 50 . ASN . 28076 1 51 . GLY . 28076 1 52 . ALA . 28076 1 53 . VAL . 28076 1 54 . THR . 28076 1 55 . HIS . 28076 1 56 . ILE . 28076 1 57 . LYS . 28076 1 58 . ILE . 28076 1 59 . GLN . 28076 1 60 . ASN . 28076 1 61 . THR . 28076 1 62 . GLY . 28076 1 63 . ASP . 28076 1 64 . TYR . 28076 1 65 . TYR . 28076 1 66 . ASP . 28076 1 67 . LEU . 28076 1 68 . TYR . 28076 1 69 . GLY . 28076 1 70 . GLY . 28076 1 71 . GLU . 28076 1 72 . LYS . 28076 1 73 . PHE . 28076 1 74 . ALA . 28076 1 75 . THR . 28076 1 76 . LEU . 28076 1 77 . ALA . 28076 1 78 . GLU . 28076 1 79 . LEU . 28076 1 80 . VAL . 28076 1 81 . GLN . 28076 1 82 . TYR . 28076 1 83 . TYR . 28076 1 84 . MET . 28076 1 85 . GLU . 28076 1 86 . HIS . 28076 1 87 . HIS . 28076 1 88 . GLY . 28076 1 89 . GLN . 28076 1 90 . LEU . 28076 1 91 . LYS . 28076 1 92 . GLU . 28076 1 93 . LYS . 28076 1 94 . ASN . 28076 1 95 . GLY . 28076 1 96 . ASP . 28076 1 97 . VAL . 28076 1 98 . ILE . 28076 1 99 . GLU . 28076 1 100 . LEU . 28076 1 101 . LYS . 28076 1 102 . TYR . 28076 1 103 . PRO . 28076 1 104 . LEU . 28076 1 105 . ASN . 28076 1 106 . CYS . 28076 1 107 . ALA . 28076 1 108 . ASP . 28076 1 109 . PRO . 28076 1 110 . THR . 28076 1 111 . SER . 28076 1 112 . GLU . 28076 1 113 . ARG . 28076 1 114 . TRP . 28076 1 115 . PHE . 28076 1 116 . HIS . 28076 1 117 . GLY . 28076 1 118 . HIS . 28076 1 119 . LEU . 28076 1 120 . SER . 28076 1 121 . GLY . 28076 1 122 . LYS . 28076 1 123 . GLU . 28076 1 124 . ALA . 28076 1 125 . GLU . 28076 1 126 . LYS . 28076 1 127 . LEU . 28076 1 128 . LEU . 28076 1 129 . THR . 28076 1 130 . GLU . 28076 1 131 . LYS . 28076 1 132 . GLY . 28076 1 133 . LYS . 28076 1 134 . HIS . 28076 1 135 . GLY . 28076 1 136 . SER . 28076 1 137 . PHE . 28076 1 138 . LEU . 28076 1 139 . VAL . 28076 1 140 . ARG . 28076 1 141 . GLU . 28076 1 142 . SER . 28076 1 143 . GLN . 28076 1 144 . SER . 28076 1 145 . HIS . 28076 1 146 . PRO . 28076 1 147 . GLY . 28076 1 148 . ASP . 28076 1 149 . PHE . 28076 1 150 . VAL . 28076 1 151 . LEU . 28076 1 152 . SER . 28076 1 153 . VAL . 28076 1 154 . ARG . 28076 1 155 . THR . 28076 1 156 . GLY . 28076 1 157 . ASP . 28076 1 158 . ASP . 28076 1 159 . LYS . 28076 1 160 . GLY . 28076 1 161 . GLU . 28076 1 162 . SER . 28076 1 163 . ASN . 28076 1 164 . ASP . 28076 1 165 . GLY . 28076 1 166 . LYS . 28076 1 167 . SER . 28076 1 168 . LYS . 28076 1 169 . VAL . 28076 1 170 . THR . 28076 1 171 . HIS . 28076 1 172 . VAL . 28076 1 173 . MET . 28076 1 174 . ILE . 28076 1 175 . ARG . 28076 1 176 . CYS . 28076 1 177 . GLN . 28076 1 178 . GLU . 28076 1 179 . LEU . 28076 1 180 . LYS . 28076 1 181 . TYR . 28076 1 182 . ASP . 28076 1 183 . VAL . 28076 1 184 . GLY . 28076 1 185 . GLY . 28076 1 186 . GLY . 28076 1 187 . GLU . 28076 1 188 . ARG . 28076 1 189 . PHE . 28076 1 190 . ASP . 28076 1 191 . SER . 28076 1 192 . LEU . 28076 1 193 . THR . 28076 1 194 . ASP . 28076 1 195 . LEU . 28076 1 196 . VAL . 28076 1 197 . GLU . 28076 1 198 . HIS . 28076 1 199 . TYR . 28076 1 200 . LYS . 28076 1 201 . LYS . 28076 1 202 . ASN . 28076 1 203 . PRO . 28076 1 204 . MET . 28076 1 205 . VAL . 28076 1 206 . GLU . 28076 1 207 . THR . 28076 1 208 . LEU . 28076 1 209 . GLY . 28076 1 210 . THR . 28076 1 211 . VAL . 28076 1 212 . LEU . 28076 1 213 . GLN . 28076 1 214 . LEU . 28076 1 215 . LYS . 28076 1 216 . GLN . 28076 1 217 . PRO . 28076 1 218 . LEU . 28076 1 219 . ASN . 28076 1 220 . THR . 28076 1 221 . THR . 28076 1 222 . ARG . 28076 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 28076 1 . PRO 2 2 28076 1 . MET 3 3 28076 1 . ALA 4 4 28076 1 . SER 5 5 28076 1 . ARG 6 6 28076 1 . ARG 7 7 28076 1 . TRP 8 8 28076 1 . PHE 9 9 28076 1 . HIS 10 10 28076 1 . PRO 11 11 28076 1 . ASN 12 12 28076 1 . ILE 13 13 28076 1 . THR 14 14 28076 1 . GLY 15 15 28076 1 . VAL 16 16 28076 1 . GLU 17 17 28076 1 . ALA 18 18 28076 1 . GLU 19 19 28076 1 . ASN 20 20 28076 1 . LEU 21 21 28076 1 . LEU 22 22 28076 1 . LEU 23 23 28076 1 . THR 24 24 28076 1 . ARG 25 25 28076 1 . GLY 26 26 28076 1 . VAL 27 27 28076 1 . ASP 28 28 28076 1 . GLY 29 29 28076 1 . SER 30 30 28076 1 . PHE 31 31 28076 1 . LEU 32 32 28076 1 . ALA 33 33 28076 1 . ARG 34 34 28076 1 . PRO 35 35 28076 1 . SER 36 36 28076 1 . LYS 37 37 28076 1 . SER 38 38 28076 1 . ASN 39 39 28076 1 . PRO 40 40 28076 1 . GLY 41 41 28076 1 . ASP 42 42 28076 1 . PHE 43 43 28076 1 . THR 44 44 28076 1 . LEU 45 45 28076 1 . SER 46 46 28076 1 . VAL 47 47 28076 1 . ARG 48 48 28076 1 . ARG 49 49 28076 1 . ASN 50 50 28076 1 . GLY 51 51 28076 1 . ALA 52 52 28076 1 . VAL 53 53 28076 1 . THR 54 54 28076 1 . HIS 55 55 28076 1 . ILE 56 56 28076 1 . LYS 57 57 28076 1 . ILE 58 58 28076 1 . GLN 59 59 28076 1 . ASN 60 60 28076 1 . THR 61 61 28076 1 . GLY 62 62 28076 1 . ASP 63 63 28076 1 . TYR 64 64 28076 1 . TYR 65 65 28076 1 . ASP 66 66 28076 1 . LEU 67 67 28076 1 . TYR 68 68 28076 1 . GLY 69 69 28076 1 . GLY 70 70 28076 1 . GLU 71 71 28076 1 . LYS 72 72 28076 1 . PHE 73 73 28076 1 . ALA 74 74 28076 1 . THR 75 75 28076 1 . LEU 76 76 28076 1 . ALA 77 77 28076 1 . GLU 78 78 28076 1 . LEU 79 79 28076 1 . VAL 80 80 28076 1 . GLN 81 81 28076 1 . TYR 82 82 28076 1 . TYR 83 83 28076 1 . MET 84 84 28076 1 . GLU 85 85 28076 1 . HIS 86 86 28076 1 . HIS 87 87 28076 1 . GLY 88 88 28076 1 . GLN 89 89 28076 1 . LEU 90 90 28076 1 . LYS 91 91 28076 1 . GLU 92 92 28076 1 . LYS 93 93 28076 1 . ASN 94 94 28076 1 . GLY 95 95 28076 1 . ASP 96 96 28076 1 . VAL 97 97 28076 1 . ILE 98 98 28076 1 . GLU 99 99 28076 1 . LEU 100 100 28076 1 . LYS 101 101 28076 1 . TYR 102 102 28076 1 . PRO 103 103 28076 1 . LEU 104 104 28076 1 . ASN 105 105 28076 1 . CYS 106 106 28076 1 . ALA 107 107 28076 1 . ASP 108 108 28076 1 . PRO 109 109 28076 1 . THR 110 110 28076 1 . SER 111 111 28076 1 . GLU 112 112 28076 1 . ARG 113 113 28076 1 . TRP 114 114 28076 1 . PHE 115 115 28076 1 . HIS 116 116 28076 1 . GLY 117 117 28076 1 . HIS 118 118 28076 1 . LEU 119 119 28076 1 . SER 120 120 28076 1 . GLY 121 121 28076 1 . LYS 122 122 28076 1 . GLU 123 123 28076 1 . ALA 124 124 28076 1 . GLU 125 125 28076 1 . LYS 126 126 28076 1 . LEU 127 127 28076 1 . LEU 128 128 28076 1 . THR 129 129 28076 1 . GLU 130 130 28076 1 . LYS 131 131 28076 1 . GLY 132 132 28076 1 . LYS 133 133 28076 1 . HIS 134 134 28076 1 . GLY 135 135 28076 1 . SER 136 136 28076 1 . PHE 137 137 28076 1 . LEU 138 138 28076 1 . VAL 139 139 28076 1 . ARG 140 140 28076 1 . GLU 141 141 28076 1 . SER 142 142 28076 1 . GLN 143 143 28076 1 . SER 144 144 28076 1 . HIS 145 145 28076 1 . PRO 146 146 28076 1 . GLY 147 147 28076 1 . ASP 148 148 28076 1 . PHE 149 149 28076 1 . VAL 150 150 28076 1 . LEU 151 151 28076 1 . SER 152 152 28076 1 . VAL 153 153 28076 1 . ARG 154 154 28076 1 . THR 155 155 28076 1 . GLY 156 156 28076 1 . ASP 157 157 28076 1 . ASP 158 158 28076 1 . LYS 159 159 28076 1 . GLY 160 160 28076 1 . GLU 161 161 28076 1 . SER 162 162 28076 1 . ASN 163 163 28076 1 . ASP 164 164 28076 1 . GLY 165 165 28076 1 . LYS 166 166 28076 1 . SER 167 167 28076 1 . LYS 168 168 28076 1 . VAL 169 169 28076 1 . THR 170 170 28076 1 . HIS 171 171 28076 1 . VAL 172 172 28076 1 . MET 173 173 28076 1 . ILE 174 174 28076 1 . ARG 175 175 28076 1 . CYS 176 176 28076 1 . GLN 177 177 28076 1 . GLU 178 178 28076 1 . LEU 179 179 28076 1 . LYS 180 180 28076 1 . TYR 181 181 28076 1 . ASP 182 182 28076 1 . VAL 183 183 28076 1 . GLY 184 184 28076 1 . GLY 185 185 28076 1 . GLY 186 186 28076 1 . GLU 187 187 28076 1 . ARG 188 188 28076 1 . PHE 189 189 28076 1 . ASP 190 190 28076 1 . SER 191 191 28076 1 . LEU 192 192 28076 1 . THR 193 193 28076 1 . ASP 194 194 28076 1 . LEU 195 195 28076 1 . VAL 196 196 28076 1 . GLU 197 197 28076 1 . HIS 198 198 28076 1 . TYR 199 199 28076 1 . LYS 200 200 28076 1 . LYS 201 201 28076 1 . ASN 202 202 28076 1 . PRO 203 203 28076 1 . MET 204 204 28076 1 . VAL 205 205 28076 1 . GLU 206 206 28076 1 . THR 207 207 28076 1 . LEU 208 208 28076 1 . GLY 209 209 28076 1 . THR 210 210 28076 1 . VAL 211 211 28076 1 . LEU 212 212 28076 1 . GLN 213 213 28076 1 . LEU 214 214 28076 1 . LYS 215 215 28076 1 . GLN 216 216 28076 1 . PRO 217 217 28076 1 . LEU 218 218 28076 1 . ASN 219 219 28076 1 . THR 220 220 28076 1 . THR 221 221 28076 1 . ARG 222 222 28076 1 stop_ save_ save_ITIM-ITSM _Entity.Sf_category entity _Entity.Sf_framecode ITIM-ITSM _Entity.Entry_ID 28076 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ITIM-ITSM _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID F _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FSVDXGELDFQXXEQTEXAT IVFP ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . PHE . 28076 2 2 . SER . 28076 2 3 . VAL . 28076 2 4 . ASP . 28076 2 5 . PTR . 28076 2 6 . GLY . 28076 2 7 . GLU . 28076 2 8 . LEU . 28076 2 9 . ASP . 28076 2 10 . PHE . 28076 2 11 . GLN . 28076 2 12 . P4K . 28076 2 13 . P4K . 28076 2 14 . GLU . 28076 2 15 . GLN . 28076 2 16 . THR . 28076 2 17 . GLU . 28076 2 18 . PTR . 28076 2 19 . ALA . 28076 2 20 . THR . 28076 2 21 . ILE . 28076 2 22 . VAL . 28076 2 23 . PHE . 28076 2 24 . PRO . 28076 2 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 . PHE 1 1 28076 2 . SER 2 2 28076 2 . VAL 3 3 28076 2 . ASP 4 4 28076 2 . PTR 5 5 28076 2 . GLY 6 6 28076 2 . GLU 7 7 28076 2 . LEU 8 8 28076 2 . ASP 9 9 28076 2 . PHE 10 10 28076 2 . GLN 11 11 28076 2 . P4K 12 12 28076 2 . P4K 13 13 28076 2 . GLU 14 14 28076 2 . GLN 15 15 28076 2 . THR 16 16 28076 2 . GLU 17 17 28076 2 . PTR 18 18 28076 2 . ALA 19 19 28076 2 . THR 20 20 28076 2 . ILE 21 21 28076 2 . VAL 22 22 28076 2 . PHE 23 23 28076 2 . PRO 24 24 28076 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 28076 _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 $Tandem . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ptpn11 . 28076 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 28076 _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 $Tandem . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'Tuner (DE3)' . . . . . pETM22 . . . 28076 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 28076 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 28076 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 28076 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 28076 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 28076 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 28076 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 28076 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28076 PTR 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 '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28076 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 28076 PTR 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 N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 28076 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 28076 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 28076 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 28076 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 28076 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 28076 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 28076 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 28076 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 28076 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 28076 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 28076 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 28076 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 28076 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 28076 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 28076 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 28076 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 28076 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 28076 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 28076 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 28076 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 28076 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 28076 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 28076 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 28076 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 28076 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 28076 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 28076 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 28076 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 28076 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 28076 PTR 2 . SING N H no N 2 . 28076 PTR 3 . SING N HN2 no N 3 . 28076 PTR 4 . SING CA C no N 4 . 28076 PTR 5 . SING CA CB no N 5 . 28076 PTR 6 . SING CA HA no N 6 . 28076 PTR 7 . DOUB C O no N 7 . 28076 PTR 8 . SING C OXT no N 8 . 28076 PTR 9 . SING OXT HXT no N 9 . 28076 PTR 10 . SING CB CG no N 10 . 28076 PTR 11 . SING CB HB2 no N 11 . 28076 PTR 12 . SING CB HB3 no N 12 . 28076 PTR 13 . DOUB CG CD1 yes N 13 . 28076 PTR 14 . SING CG CD2 yes N 14 . 28076 PTR 15 . SING CD1 CE1 yes N 15 . 28076 PTR 16 . SING CD1 HD1 no N 16 . 28076 PTR 17 . DOUB CD2 CE2 yes N 17 . 28076 PTR 18 . SING CD2 HD2 no N 18 . 28076 PTR 19 . DOUB CE1 CZ yes N 19 . 28076 PTR 20 . SING CE1 HE1 no N 20 . 28076 PTR 21 . SING CE2 CZ yes N 21 . 28076 PTR 22 . SING CE2 HE2 no N 22 . 28076 PTR 23 . SING CZ OH no N 23 . 28076 PTR 24 . SING OH P no N 24 . 28076 PTR 25 . DOUB P O1P no N 25 . 28076 PTR 26 . SING P O2P no N 26 . 28076 PTR 27 . SING P O3P no N 27 . 28076 PTR 28 . SING O2P HO2P no N 28 . 28076 PTR 29 . SING O3P HO3P no N 29 . 28076 PTR stop_ save_ save_chem_comp_P4K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_P4K _Chem_comp.Entry_ID 28076 _Chem_comp.ID P4K _Chem_comp.Provenance PDB _Chem_comp.Name 'polyethylene glycol' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code P4K _Chem_comp.PDB_code P4K _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-10-20 _Chem_comp.Modified_date 2017-10-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code P4K _Chem_comp.Number_atoms_all 107 _Chem_comp.Number_atoms_nh 45 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C30H62O15/c1-2-32-5-6-34-9-10-36-13-14-38-17-18-40-21-22-42-25-26-44-29-30-45-28-27-43-24-23-41-20-19-39-16-15-37-12-11-35-8-7-33-4-3-31/h31H,2-30H2,1H3 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontan-1-ol _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C30 H62 O15' _Chem_comp.Formula_weight 662.804 _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 5VI0 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES CACTVS 3.385 28076 P4K CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES 'OpenEye OEToolkits' 2.0.6 28076 P4K CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES_CANONICAL CACTVS 3.385 28076 P4K CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 28076 P4K ; InChI=1S/C30H62O15/c1-2-32-5-6-34-9-10-36-13-14-38-17-18-40-21-22-42-25-26-44-29-30-45-28-27-43-24-23-41-20-19-39-16-15-37-12-11-35-8-7-33-4-3-31/h31H,2-30H2,1H3 ; InChI InChI 1.03 28076 P4K OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC SMILES ACDLabs 12.01 28076 P4K WWPGFZAAWXFBTF-UHFFFAOYSA-N InChIKey InChI 1.03 28076 P4K 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 ; 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 28076 P4K 3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontan-1-ol 'SYSTEMATIC NAME' ACDLabs 12.01 28076 P4K 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 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 62.907 . 78.900 . 36.158 . 19.096 0.804 0.165 1 . 28076 P4K C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 62.214 . 78.700 . 37.373 . 18.247 1.379 -0.830 2 . 28076 P4K C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 62.918 . 77.666 . 38.266 . 17.382 0.284 -1.458 3 . 28076 P4K O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 61.967 . 76.879 . 38.952 . 16.499 -0.250 -0.470 4 . 28076 P4K C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 62.207 . 75.489 . 39.007 . 15.642 -1.286 -0.955 5 . 28076 P4K C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 60.895 . 74.712 . 38.780 . 14.745 -1.780 0.182 6 . 28076 P4K O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 61.093 . 73.463 . 38.152 . 13.870 -0.726 0.591 7 . 28076 P4K C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 60.366 . 73.208 . 36.963 . 12.985 -1.085 1.654 8 . 28076 P4K C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 58.878 . 73.551 . 37.142 . 12.100 0.113 2.007 9 . 28076 P4K O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 58.072 . 72.417 . 36.930 . 11.254 0.423 0.898 10 . 28076 P4K C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 56.794 . 72.403 . 37.532 . 10.382 1.532 1.125 11 . 28076 P4K C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 56.847 . 72.939 . 38.971 . 9.527 1.772 -0.121 12 . 28076 P4K O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 55.529 . 73.172 . 39.420 . 8.666 0.651 -0.331 13 . 28076 P4K C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 55.116 . 72.396 . 40.517 . 7.820 0.775 -1.476 14 . 28076 P4K C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 55.471 . 73.052 . 41.859 . 6.946 -0.475 -1.602 15 . 28076 P4K O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 56.595 . 72.483 . 42.494 . 6.060 -0.551 -0.484 16 . 28076 P4K C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 57.711 . 73.347 . 42.572 . 5.195 -1.688 -0.504 17 . 28076 P4K C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 58.627 . 72.972 . 43.746 . 4.296 -1.667 0.734 18 . 28076 P4K O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 59.871 . 72.576 . 43.209 . 3.429 -0.532 0.674 19 . 28076 P4K C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 60.568 . 71.545 . 43.875 . 2.543 -0.418 1.788 20 . 28076 P4K C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 61.713 . 72.173 . 44.674 . 1.668 0.826 1.618 21 . 28076 P4K O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 62.297 . 71.259 . 45.568 . 0.822 0.661 0.478 22 . 28076 P4K C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 61.620 . 71.023 . 46.772 . -0.041 1.772 0.229 23 . 28076 P4K C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 61.629 . 72.289 . 47.621 . -0.896 1.487 -1.008 24 . 28076 P4K C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 60.627 . 73.045 . 49.605 . -2.612 0.035 -1.839 25 . 28076 P4K C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 61.039 . 72.943 . 51.079 . -3.495 -1.150 -1.443 26 . 28076 P4K C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 62.961 . 73.653 . 52.283 . -5.254 -1.795 0.052 27 . 28076 P4K C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 62.816 . 74.441 . 53.592 . -6.152 -1.262 1.170 28 . 28076 P4K C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 62.887 . 76.847 . 53.532 . -7.894 0.322 1.617 29 . 28076 P4K C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 62.402 . 77.724 . 52.374 . -8.760 1.393 0.952 30 . 28076 P4K C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 60.550 . 79.232 . 52.347 . -10.463 1.701 -0.707 31 . 28076 P4K C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 59.690 . 79.572 . 53.562 . -11.321 0.940 -1.720 32 . 28076 P4K C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 58.006 . 77.977 . 53.891 . -13.049 -0.712 -1.887 33 . 28076 P4K C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 56.491 . 77.846 . 53.816 . -13.941 -1.625 -1.043 34 . 28076 P4K C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 55.753 . 76.507 . 52.038 . -15.703 -1.588 0.582 35 . 28076 P4K C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 54.578 . 76.633 . 51.063 . -16.595 -0.637 1.382 36 . 28076 P4K C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 53.011 . 78.421 . 51.067 . -18.325 1.004 1.138 37 . 28076 P4K C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 52.891 . 79.899 . 50.688 . -19.184 1.714 0.090 38 . 28076 P4K O10 O10 O10 O9 . O . . N 0 . . . 1 no no . . . . 61.940 . 73.983 . 51.379 . -4.381 -0.755 -0.394 39 . 28076 P4K O11 O11 O11 O10 . O . . N 0 . . . 1 no no . . . . 62.149 . 75.660 . 53.370 . -7.010 -0.245 0.649 40 . 28076 P4K O12 O12 O12 O11 . O . . N 0 . . . 1 no no . . . . 61.807 . 78.897 . 52.864 . -9.608 0.782 -0.023 41 . 28076 P4K O13 O13 O13 O12 . O . . N 0 . . . 1 no no . . . . 58.350 . 79.220 . 53.361 . -12.199 0.050 -1.028 42 . 28076 P4K O14 O14 O14 O13 . O . . N 0 . . . 1 no no . . . . 56.123 . 77.786 . 52.468 . -14.822 -0.828 -0.249 43 . 28076 P4K O15 O15 O15 O14 . O . . N 0 . . . 1 no no . . . . 54.314 . 77.982 . 50.774 . -17.446 0.083 0.488 44 . 28076 P4K O9 O9 O9 O15 . O . . N 0 . . . 1 no no . . . . 61.204 . 71.969 . 48.914 . -1.766 0.385 -0.742 45 . 28076 P4K H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 62.446 . 79.543 . 35.632 . 19.674 1.442 0.606 46 . 28076 P4K H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 62.157 . 79.657 . 37.913 . 17.605 2.130 -0.370 47 . 28076 P4K H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 61.197 . 78.344 . 37.149 . 18.858 1.847 -1.603 48 . 28076 P4K H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 63.545 . 77.014 . 37.640 . 16.799 0.705 -2.277 49 . 28076 P4K H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 63.550 . 78.190 . 38.998 . 18.023 -0.511 -1.839 50 . 28076 P4K H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 62.616 . 75.230 . 39.995 . 15.023 -0.897 -1.763 51 . 28076 P4K H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 62.932 . 75.214 . 38.226 . 16.247 -2.113 -1.326 52 . 28076 P4K H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 60.232 . 75.321 . 38.147 . 14.155 -2.628 -0.163 53 . 28076 P4K H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 60.416 . 74.541 . 39.755 . 15.363 -2.086 1.026 54 . 28076 P4K H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 60.461 . 72.143 . 36.705 . 12.358 -1.919 1.339 55 . 28076 P4K H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 60.781 . 73.821 . 36.149 . 13.567 -1.377 2.528 56 . 28076 P4K H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 58.599 . 74.331 . 36.419 . 11.488 -0.132 2.875 57 . 28076 P4K H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 58.715 . 73.923 . 38.164 . 12.729 0.973 2.236 58 . 28076 P4K H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 56.113 . 73.032 . 36.940 . 9.734 1.317 1.974 59 . 28076 P4K H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 56.417 . 71.370 . 37.549 . 10.975 2.422 1.336 60 . 28076 P4K H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 57.334 . 72.199 . 39.623 . 8.927 2.671 0.018 61 . 28076 P4K H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 57.417 . 73.880 . 38.994 . 10.176 1.899 -0.988 62 . 28076 P4K H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 54.025 . 72.262 . 40.466 . 7.184 1.653 -1.365 63 . 28076 P4K H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 55.609 . 71.414 . 40.462 . 8.433 0.881 -2.371 64 . 28076 P4K H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 55.677 . 74.118 . 41.680 . 6.366 -0.421 -2.523 65 . 28076 P4K H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 54.606 . 72.954 . 42.532 . 7.581 -1.361 -1.623 66 . 28076 P4K H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 58.283 . 73.278 . 41.635 . 4.578 -1.660 -1.402 67 . 28076 P4K H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 57.356 . 74.379 . 42.710 . 5.793 -2.600 -0.502 68 . 28076 P4K H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 58.764 . 73.840 . 44.407 . 3.699 -2.579 0.765 69 . 28076 P4K H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 58.184 . 72.143 . 44.317 . 4.913 -1.606 1.630 70 . 28076 P4K H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 59.886 . 71.016 . 44.557 . 1.910 -1.303 1.841 71 . 28076 P4K H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 60.974 . 70.836 . 43.139 . 3.123 -0.331 2.707 72 . 28076 P4K H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 62.484 . 72.525 . 43.973 . 1.054 0.963 2.509 73 . 28076 P4K H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 61.320 . 73.027 . 45.246 . 2.302 1.700 1.476 74 . 28076 P4K H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 60.581 . 70.734 . 46.557 . -0.690 1.929 1.091 75 . 28076 P4K H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 62.120 . 70.211 . 47.320 . 0.558 2.666 0.058 76 . 28076 P4K H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 62.648 . 72.701 . 47.659 . -1.489 2.368 -1.250 77 . 28076 P4K H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 60.948 . 73.033 . 47.182 . -0.247 1.243 -1.849 78 . 28076 P4K H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 60.987 . 73.995 . 49.183 . -1.999 -0.239 -2.697 79 . 28076 P4K H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 59.531 . 72.998 . 49.520 . -3.241 0.886 -2.098 80 . 28076 P4K H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 60.148 . 73.032 . 51.718 . -4.076 -1.474 -2.307 81 . 28076 P4K H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 61.524 . 71.972 . 51.260 . -2.867 -1.972 -1.099 82 . 28076 P4K H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 62.911 . 72.577 . 52.504 . -4.663 -2.630 0.427 83 . 28076 P4K H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 63.934 . 73.889 . 51.828 . -5.872 -2.132 -0.780 84 . 28076 P4K H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 62.241 . 73.841 . 54.312 . -6.755 -2.076 1.571 85 . 28076 P4K H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 63.816 . 74.646 . 54.002 . -5.533 -0.844 1.965 86 . 28076 P4K H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 63.967 . 76.653 . 53.454 . -7.312 0.774 2.421 87 . 28076 P4K H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . 62.668 . 77.318 . 54.502 . -8.534 -0.459 2.027 88 . 28076 P4K H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 61.664 . 77.164 . 51.780 . -9.372 1.888 1.707 89 . 28076 P4K H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . 63.259 . 77.991 . 51.738 . -8.119 2.128 0.465 90 . 28076 P4K H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . 60.629 . 80.100 . 51.676 . -9.857 2.442 -1.227 91 . 28076 P4K H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . 60.121 . 78.381 . 51.797 . -11.110 2.201 0.014 92 . 28076 P4K H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . 60.075 . 79.026 . 54.436 . -11.909 1.650 -2.303 93 . 28076 P4K H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . 59.750 . 80.654 . 53.750 . -10.676 0.369 -2.386 94 . 28076 P4K H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . 58.481 . 77.176 . 53.306 . -12.440 -1.318 -2.557 95 . 28076 P4K H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 58.336 . 77.912 . 54.938 . -13.673 -0.037 -2.474 96 . 28076 P4K H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 56.018 . 78.717 . 54.293 . -14.526 -2.270 -1.699 97 . 28076 P4K H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . 56.171 . 76.928 . 54.330 . -13.319 -2.239 -0.391 98 . 28076 P4K H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . 55.451 . 75.899 . 52.904 . -15.118 -2.201 1.267 99 . 28076 P4K H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . 56.603 . 76.027 . 51.532 . -16.324 -2.232 -0.041 100 . 28076 P4K H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . 53.684 . 76.179 . 51.515 . -17.205 -1.212 2.080 101 . 28076 P4K H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . 54.825 . 76.106 . 50.130 . -15.973 0.065 1.937 102 . 28076 P4K H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . 52.812 . 78.298 . 52.142 . -17.739 1.740 1.688 103 . 28076 P4K H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . 52.284 . 77.831 . 50.490 . -18.970 0.463 1.831 104 . 28076 P4K H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . 51.875 . 80.254 . 50.913 . -18.539 2.255 -0.602 105 . 28076 P4K H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 53.621 . 80.486 . 51.265 . -19.771 0.978 -0.459 106 . 28076 P4K H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 53.092 . 80.019 . 49.613 . -19.855 2.417 0.586 107 . 28076 P4K stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C1 no N 1 . 28076 P4K 2 . SING O4 C6 no N 2 . 28076 P4K 3 . SING O4 C7 no N 3 . 28076 P4K 4 . SING C5 C6 no N 4 . 28076 P4K 5 . SING C5 O3 no N 5 . 28076 P4K 6 . SING C1 C2 no N 6 . 28076 P4K 7 . SING C7 C8 no N 7 . 28076 P4K 8 . SING O3 C4 no N 8 . 28076 P4K 9 . SING C2 O2 no N 9 . 28076 P4K 10 . SING C4 C3 no N 10 . 28076 P4K 11 . SING O2 C3 no N 11 . 28076 P4K 12 . SING C8 O5 no N 12 . 28076 P4K 13 . SING O5 C9 no N 13 . 28076 P4K 14 . SING C9 C10 no N 14 . 28076 P4K 15 . SING C10 O6 no N 15 . 28076 P4K 16 . SING O6 C11 no N 16 . 28076 P4K 17 . SING C11 C12 no N 17 . 28076 P4K 18 . SING O7 C12 no N 18 . 28076 P4K 19 . SING O7 C13 no N 19 . 28076 P4K 20 . SING C13 C14 no N 20 . 28076 P4K 21 . SING C14 O8 no N 21 . 28076 P4K 22 . SING O8 C15 no N 22 . 28076 P4K 23 . SING C15 C16 no N 23 . 28076 P4K 24 . SING C16 O9 no N 24 . 28076 P4K 25 . SING O9 C17 no N 25 . 28076 P4K 26 . SING C17 C18 no N 26 . 28076 P4K 27 . SING C30 C29 no N 27 . 28076 P4K 28 . SING O15 C28 no N 28 . 28076 P4K 29 . SING O15 C29 no N 29 . 28076 P4K 30 . SING C28 C27 no N 30 . 28076 P4K 31 . SING C18 O10 no N 31 . 28076 P4K 32 . SING O10 C19 no N 32 . 28076 P4K 33 . SING C27 O14 no N 33 . 28076 P4K 34 . SING C19 C20 no N 34 . 28076 P4K 35 . SING C23 O12 no N 35 . 28076 P4K 36 . SING C23 C24 no N 36 . 28076 P4K 37 . SING C22 O12 no N 37 . 28076 P4K 38 . SING C22 C21 no N 38 . 28076 P4K 39 . SING O14 C26 no N 39 . 28076 P4K 40 . SING O13 C24 no N 40 . 28076 P4K 41 . SING O13 C25 no N 41 . 28076 P4K 42 . SING O11 C21 no N 42 . 28076 P4K 43 . SING O11 C20 no N 43 . 28076 P4K 44 . SING C26 C25 no N 44 . 28076 P4K 45 . SING O1 H1 no N 45 . 28076 P4K 46 . SING C1 H2 no N 46 . 28076 P4K 47 . SING C1 H3 no N 47 . 28076 P4K 48 . SING C2 H4 no N 48 . 28076 P4K 49 . SING C2 H5 no N 49 . 28076 P4K 50 . SING C3 H6 no N 50 . 28076 P4K 51 . SING C3 H7 no N 51 . 28076 P4K 52 . SING C4 H8 no N 52 . 28076 P4K 53 . SING C4 H9 no N 53 . 28076 P4K 54 . SING C5 H10 no N 54 . 28076 P4K 55 . SING C5 H11 no N 55 . 28076 P4K 56 . SING C6 H12 no N 56 . 28076 P4K 57 . SING C6 H13 no N 57 . 28076 P4K 58 . SING C7 H14 no N 58 . 28076 P4K 59 . SING C7 H15 no N 59 . 28076 P4K 60 . SING C8 H16 no N 60 . 28076 P4K 61 . SING C8 H17 no N 61 . 28076 P4K 62 . SING C9 H18 no N 62 . 28076 P4K 63 . SING C9 H19 no N 63 . 28076 P4K 64 . SING C10 H20 no N 64 . 28076 P4K 65 . SING C10 H21 no N 65 . 28076 P4K 66 . SING C11 H22 no N 66 . 28076 P4K 67 . SING C11 H23 no N 67 . 28076 P4K 68 . SING C12 H24 no N 68 . 28076 P4K 69 . SING C12 H25 no N 69 . 28076 P4K 70 . SING C13 H26 no N 70 . 28076 P4K 71 . SING C13 H27 no N 71 . 28076 P4K 72 . SING C14 H28 no N 72 . 28076 P4K 73 . SING C14 H29 no N 73 . 28076 P4K 74 . SING C15 H30 no N 74 . 28076 P4K 75 . SING C15 H31 no N 75 . 28076 P4K 76 . SING C16 H32 no N 76 . 28076 P4K 77 . SING C16 H33 no N 77 . 28076 P4K 78 . SING C17 H34 no N 78 . 28076 P4K 79 . SING C17 H35 no N 79 . 28076 P4K 80 . SING C18 H36 no N 80 . 28076 P4K 81 . SING C18 H37 no N 81 . 28076 P4K 82 . SING C19 H38 no N 82 . 28076 P4K 83 . SING C19 H39 no N 83 . 28076 P4K 84 . SING C20 H40 no N 84 . 28076 P4K 85 . SING C20 H41 no N 85 . 28076 P4K 86 . SING C21 H42 no N 86 . 28076 P4K 87 . SING C21 H43 no N 87 . 28076 P4K 88 . SING C22 H44 no N 88 . 28076 P4K 89 . SING C22 H45 no N 89 . 28076 P4K 90 . SING C23 H46 no N 90 . 28076 P4K 91 . SING C23 H47 no N 91 . 28076 P4K 92 . SING C24 H48 no N 92 . 28076 P4K 93 . SING C24 H49 no N 93 . 28076 P4K 94 . SING C25 H50 no N 94 . 28076 P4K 95 . SING C25 H51 no N 95 . 28076 P4K 96 . SING C26 H52 no N 96 . 28076 P4K 97 . SING C26 H53 no N 97 . 28076 P4K 98 . SING C27 H54 no N 98 . 28076 P4K 99 . SING C27 H55 no N 99 . 28076 P4K 100 . SING C28 H56 no N 100 . 28076 P4K 101 . SING C28 H57 no N 101 . 28076 P4K 102 . SING C29 H58 no N 102 . 28076 P4K 103 . SING C29 H59 no N 103 . 28076 P4K 104 . SING C30 H60 no N 104 . 28076 P4K 105 . SING C30 H61 no N 105 . 28076 P4K 106 . SING C30 H62 no N 106 . 28076 P4K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_tSH2_ITIM-ITSM_1 _Sample.Sf_category sample _Sample.Sf_framecode tSH2_ITIM-ITSM_1 _Sample.Entry_ID 28076 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'peptide in 1.5-fold excess' _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 Tandem '[U-13C; U-15N; U-2H]' . . 1 $Tandem . . 0.50 . . mM . . . . 28076 1 2 'ITIM-ITSM peptide' 'natural abundance' . . 2 $ITIM-ITSM . . 0.75 . . mM . . . . 28076 1 3 MES 'natural abundance' . . . . . . 100.00 . . mM . . . . 28076 1 4 NaCl 'natural abundance' . . . . . . 150.00 . . mM . . . . 28076 1 5 TCEP 'natural abundance' . . . . . . 3.00 . . mM . . . . 28076 1 stop_ save_ ####################### # Sample conditions # ####################### save_Standard _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Standard _Sample_condition_list.Entry_ID 28076 _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' 0.150 . M 28076 1 pH 6.800 . pH 28076 1 pressure 1.000 . atm 28076 1 temperature 298.000 . K 28076 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 28076 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 28076 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking, chemical shift assignment' 28076 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28076 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio, S. Grzesiek, G. Vuister, G. Zhu, J. Pfeifer, A. Bax' . . 28076 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data processing' 28076 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28076 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28076 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data collection' 28076 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 850 _NMR_spectrometer.Entry_ID 28076 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 28076 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 28076 _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 1 600 Bruker 'Avance III HD' . 600 . . . 28076 1 2 850 Bruker 'Avance III HD' . 850 . . . 28076 1 stop_ save_ save_CPP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode CPP _NMR_spectrometer_probe.Entry_ID 28076 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Name . _NMR_spectrometer_probe.Details 'Inverse HCN N2-cooled cryoprobe' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model CPP _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 28076 1 stop_ save_ save_TCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI _NMR_spectrometer_probe.Entry_ID 28076 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Name . _NMR_spectrometer_probe.Details 'Inverse HCN He-cooled cryoprobe' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model TCI _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 28076 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28076 _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 '3D HNCO' no . . . . . . . . . . 1 $tSH2_ITIM-ITSM_1 isotropic . . 1 $Standard . . . 2 $600 1 $CPP . . . . . . . . . . . . . . 28076 1 2 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $tSH2_ITIM-ITSM_1 isotropic . . 1 $Standard . . . 1 $850 2 $TCI . . . . . . . . . . . . . . 28076 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $tSH2_ITIM-ITSM_1 isotropic . . 1 $Standard . . . 2 $600 1 $CPP . . . . . . . . . . . . . . 28076 1 4 'tandem-pep8-HN(COCA)CB (H[N[co[{CA|ca[C]}]]])' no . . . . . . . . . . 1 $tSH2_ITIM-ITSM_1 isotropic . . 1 $Standard . . . 2 $600 1 $CPP . . . . . . . . . . . . . . 28076 1 5 '3D HNCACB' no . . . . . . . . . . 1 $tSH2_ITIM-ITSM_1 isotropic . . 1 $Standard . . . 1 $850 2 $TCI . . . . . . . . . . . . . . 28076 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 28076 _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 HDO 'hydroxyl proton' . . . . ppm 4.78 na indirect 0.251449530 . . . . . 28076 1 H 1 HDO 'hydroxyl proton' . . . . ppm 4.78 internal indirect 1.000000000 . . . . . 28076 1 N 15 HDO 'hydroxyl proton' . . . . ppm 4.78 na indirect 0.101329118 . . . . . 28076 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 28076 _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 $Standard _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 '3D HNCO' 1 $tSH2_ITIM-ITSM_1 isotropic 28076 1 2 '2D 1H-15N HSQC/HMQC' 1 $tSH2_ITIM-ITSM_1 isotropic 28076 1 3 '3D HN(CO)CA' 1 $tSH2_ITIM-ITSM_1 isotropic 28076 1 4 'tandem-pep8-HN(COCA)CB (H[N[co[{CA|ca[C]}]]])' 1 $tSH2_ITIM-ITSM_1 isotropic 28076 1 5 '3D HNCACB' 1 $tSH2_ITIM-ITSM_1 isotropic 28076 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 28076 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO C C 13 177.138 . . 1 . . 639 . . 2 PRO C . 28076 1 2 . 1 . 1 2 2 PRO CA C 13 62.893 . . 1 . . 518 . . 2 PRO CA . 28076 1 3 . 1 . 1 2 2 PRO CB C 13 31.480 . . 1 . . 519 . . 2 PRO CB . 28076 1 4 . 1 . 1 3 3 MET H H 1 8.549 0.004 . 1 . . 409 . . 3 MET H . 28076 1 5 . 1 . 1 3 3 MET C C 13 176.405 . . 1 . . 640 . . 3 MET C . 28076 1 6 . 1 . 1 3 3 MET CA C 13 55.398 0.047 . 1 . . 520 . . 3 MET CA . 28076 1 7 . 1 . 1 3 3 MET CB C 13 32.016 0.038 . 1 . . 522 . . 3 MET CB . 28076 1 8 . 1 . 1 3 3 MET N N 15 120.999 0.032 . 1 . . 408 . . 3 MET N . 28076 1 9 . 1 . 1 4 4 ALA H H 1 8.176 0.003 . 1 . . 411 . . 4 ALA H . 28076 1 10 . 1 . 1 4 4 ALA C C 13 177.636 . . 1 . . 641 . . 4 ALA C . 28076 1 11 . 1 . 1 4 4 ALA CA C 13 52.572 0.033 . 1 . . 521 . . 4 ALA CA . 28076 1 12 . 1 . 1 4 4 ALA CB C 13 18.386 0.039 . 1 . . 523 . . 4 ALA CB . 28076 1 13 . 1 . 1 4 4 ALA N N 15 125.612 0.025 . 1 . . 410 . . 4 ALA N . 28076 1 14 . 1 . 1 5 5 SER H H 1 7.892 0.002 . 1 . . 413 . . 5 SER H . 28076 1 15 . 1 . 1 5 5 SER C C 13 174.682 . . 1 . . 642 . . 5 SER C . 28076 1 16 . 1 . 1 5 5 SER CA C 13 58.440 0.043 . 1 . . 524 . . 5 SER CA . 28076 1 17 . 1 . 1 5 5 SER N N 15 114.564 0.042 . 1 . . 412 . . 5 SER N . 28076 1 18 . 1 . 1 6 6 ARG H H 1 8.148 0.001 . 1 . . 415 . . 6 ARG H . 28076 1 19 . 1 . 1 6 6 ARG C C 13 176.420 . . 1 . . 643 . . 6 ARG C . 28076 1 20 . 1 . 1 6 6 ARG CA C 13 55.013 . . 1 . . 526 . . 6 ARG CA . 28076 1 21 . 1 . 1 6 6 ARG N N 15 122.035 0.035 . 1 . . 414 . . 6 ARG N . 28076 1 22 . 1 . 1 7 7 ARG H H 1 8.195 0.004 . 1 . . 417 . . 7 ARG H . 28076 1 23 . 1 . 1 7 7 ARG C C 13 174.994 . . 1 . . 644 . . 7 ARG C . 28076 1 24 . 1 . 1 7 7 ARG CA C 13 57.397 0.015 . 1 . . 525 . . 7 ARG CA . 28076 1 25 . 1 . 1 7 7 ARG CB C 13 28.806 . . 1 . . 527 . . 7 ARG CB . 28076 1 26 . 1 . 1 7 7 ARG N N 15 119.483 0.027 . 1 . . 416 . . 7 ARG N . 28076 1 27 . 1 . 1 8 8 TRP H H 1 6.334 0.005 . 1 . . 419 . . 8 TRP H . 28076 1 28 . 1 . 1 8 8 TRP C C 13 175.119 . . 1 . . 645 . . 8 TRP C . 28076 1 29 . 1 . 1 8 8 TRP CA C 13 54.468 0.033 . 1 . . 528 . . 8 TRP CA . 28076 1 30 . 1 . 1 8 8 TRP N N 15 111.411 0.03 . 1 . . 418 . . 8 TRP N . 28076 1 31 . 1 . 1 9 9 PHE H H 1 7.656 0.003 . 1 . . 785 . . 9 PHE H . 28076 1 32 . 1 . 1 9 9 PHE C C 13 173.486 . . 1 . . 919 . . 9 PHE C . 28076 1 33 . 1 . 1 9 9 PHE CA C 13 56.799 0.055 . 1 . . 786 . . 9 PHE CA . 28076 1 34 . 1 . 1 9 9 PHE CB C 13 38.639 0.024 . 1 . . 787 . . 9 PHE CB . 28076 1 35 . 1 . 1 9 9 PHE N N 15 124.644 0.019 . 1 . . 784 . . 9 PHE N . 28076 1 36 . 1 . 1 10 10 HIS H H 1 8.643 0.002 . 1 . . 789 . . 10 HIS H . 28076 1 37 . 1 . 1 10 10 HIS CA C 13 52.115 . . 1 . . 790 . . 10 HIS CA . 28076 1 38 . 1 . 1 10 10 HIS CB C 13 32.655 . . 1 . . 791 . . 10 HIS CB . 28076 1 39 . 1 . 1 10 10 HIS N N 15 130.168 0.033 . 1 . . 788 . . 10 HIS N . 28076 1 40 . 1 . 1 11 11 PRO C C 13 178.194 . . 1 . . 646 . . 11 PRO C . 28076 1 41 . 1 . 1 11 11 PRO CA C 13 63.121 0.01 . 1 . . 529 . . 11 PRO CA . 28076 1 42 . 1 . 1 11 11 PRO CB C 13 32.022 0.042 . 1 . . 530 . . 11 PRO CB . 28076 1 43 . 1 . 1 12 12 ASN H H 1 8.427 0.002 . 1 . . 793 . . 12 ASN H . 28076 1 44 . 1 . 1 12 12 ASN C C 13 174.746 . . 1 . . 920 . . 12 ASN C . 28076 1 45 . 1 . 1 12 12 ASN CA C 13 53.541 0.038 . 1 . . 794 . . 12 ASN CA . 28076 1 46 . 1 . 1 12 12 ASN N N 15 113.878 0.021 . 1 . . 792 . . 12 ASN N . 28076 1 47 . 1 . 1 13 13 ILE H H 1 6.715 0.005 . 1 . . 515 . . 13 ILE H . 28076 1 48 . 1 . 1 13 13 ILE C C 13 175.479 . . 1 . . 647 . . 13 ILE C . 28076 1 49 . 1 . 1 13 13 ILE CA C 13 60.100 0.089 . 1 . . 531 . . 13 ILE CA . 28076 1 50 . 1 . 1 13 13 ILE CB C 13 40.709 0.03 . 1 . . 532 . . 13 ILE CB . 28076 1 51 . 1 . 1 13 13 ILE N N 15 114.063 0.036 . 1 . . 514 . . 13 ILE N . 28076 1 52 . 1 . 1 14 14 THR H H 1 8.286 0.003 . 1 . . 421 . . 14 THR H . 28076 1 53 . 1 . 1 14 14 THR C C 13 175.807 . . 1 . . 922 . . 14 THR C . 28076 1 54 . 1 . 1 14 14 THR CA C 13 59.912 0.072 . 1 . . 534 . . 14 THR CA . 28076 1 55 . 1 . 1 14 14 THR CB C 13 71.254 . . 1 . . 533 . . 14 THR CB . 28076 1 56 . 1 . 1 14 14 THR N N 15 113.630 0.015 . 1 . . 420 . . 14 THR N . 28076 1 57 . 1 . 1 15 15 GLY H H 1 9.302 0.002 . 1 . . 796 . . 15 GLY H . 28076 1 58 . 1 . 1 15 15 GLY C C 13 175.597 . . 1 . . 921 . . 15 GLY C . 28076 1 59 . 1 . 1 15 15 GLY CA C 13 47.530 0.036 . 1 . . 797 . . 15 GLY CA . 28076 1 60 . 1 . 1 15 15 GLY N N 15 110.066 0.03 . 1 . . 795 . . 15 GLY N . 28076 1 61 . 1 . 1 16 16 VAL H H 1 7.844 0.003 . 1 . . 423 . . 16 VAL H . 28076 1 62 . 1 . 1 16 16 VAL C C 13 178.886 . . 1 . . 923 . . 16 VAL C . 28076 1 63 . 1 . 1 16 16 VAL CA C 13 65.488 0.04 . 1 . . 535 . . 16 VAL CA . 28076 1 64 . 1 . 1 16 16 VAL CB C 13 31.009 0.089 . 1 . . 536 . . 16 VAL CB . 28076 1 65 . 1 . 1 16 16 VAL N N 15 121.105 0.031 . 1 . . 422 . . 16 VAL N . 28076 1 66 . 1 . 1 17 17 GLU H H 1 7.376 0.004 . 1 . . 799 . . 17 GLU H . 28076 1 67 . 1 . 1 17 17 GLU C C 13 179.737 . . 1 . . 648 . . 17 GLU C . 28076 1 68 . 1 . 1 17 17 GLU CA C 13 58.716 0.048 . 1 . . 800 . . 17 GLU CA . 28076 1 69 . 1 . 1 17 17 GLU CB C 13 29.101 0.046 . 1 . . 801 . . 17 GLU CB . 28076 1 70 . 1 . 1 17 17 GLU N N 15 121.318 0.019 . 1 . . 798 . . 17 GLU N . 28076 1 71 . 1 . 1 18 18 ALA H H 1 8.576 0.007 . 1 . . 425 . . 18 ALA H . 28076 1 72 . 1 . 1 18 18 ALA C C 13 178.896 . . 1 . . 649 . . 18 ALA C . 28076 1 73 . 1 . 1 18 18 ALA CA C 13 54.691 0.048 . 1 . . 537 . . 18 ALA CA . 28076 1 74 . 1 . 1 18 18 ALA CB C 13 18.065 0.024 . 1 . . 538 . . 18 ALA CB . 28076 1 75 . 1 . 1 18 18 ALA N N 15 121.706 0.058 . 1 . . 424 . . 18 ALA N . 28076 1 76 . 1 . 1 19 19 GLU H H 1 8.205 0.004 . 1 . . 803 . . 19 GLU H . 28076 1 77 . 1 . 1 19 19 GLU C C 13 177.296 . . 1 . . 924 . . 19 GLU C . 28076 1 78 . 1 . 1 19 19 GLU CA C 13 59.855 0.035 . 1 . . 804 . . 19 GLU CA . 28076 1 79 . 1 . 1 19 19 GLU CB C 13 27.698 0.027 . 1 . . 805 . . 19 GLU CB . 28076 1 80 . 1 . 1 19 19 GLU N N 15 117.382 0.042 . 1 . . 802 . . 19 GLU N . 28076 1 81 . 1 . 1 20 20 ASN H H 1 7.629 0.004 . 1 . . 807 . . 20 ASN H . 28076 1 82 . 1 . 1 20 20 ASN C C 13 178.688 . . 1 . . 925 . . 20 ASN C . 28076 1 83 . 1 . 1 20 20 ASN CA C 13 56.673 0.032 . 1 . . 808 . . 20 ASN CA . 28076 1 84 . 1 . 1 20 20 ASN CB C 13 38.176 0.042 . 1 . . 809 . . 20 ASN CB . 28076 1 85 . 1 . 1 20 20 ASN N N 15 116.572 0.036 . 1 . . 806 . . 20 ASN N . 28076 1 86 . 1 . 1 21 21 LEU H H 1 8.412 0.002 . 1 . . 427 . . 21 LEU H . 28076 1 87 . 1 . 1 21 21 LEU C C 13 179.060 . . 1 . . 650 . . 21 LEU C . 28076 1 88 . 1 . 1 21 21 LEU CA C 13 57.960 0.056 . 1 . . 539 . . 21 LEU CA . 28076 1 89 . 1 . 1 21 21 LEU CB C 13 41.614 0.055 . 1 . . 540 . . 21 LEU CB . 28076 1 90 . 1 . 1 21 21 LEU N N 15 122.411 0.025 . 1 . . 426 . . 21 LEU N . 28076 1 91 . 1 . 1 22 22 LEU H H 1 8.230 0.002 . 1 . . 429 . . 22 LEU H . 28076 1 92 . 1 . 1 22 22 LEU C C 13 179.690 . . 1 . . 651 . . 22 LEU C . 28076 1 93 . 1 . 1 22 22 LEU CA C 13 57.680 0.027 . 1 . . 541 . . 22 LEU CA . 28076 1 94 . 1 . 1 22 22 LEU CB C 13 41.447 0.047 . 1 . . 542 . . 22 LEU CB . 28076 1 95 . 1 . 1 22 22 LEU N N 15 119.022 0.033 . 1 . . 428 . . 22 LEU N . 28076 1 96 . 1 . 1 23 23 LEU H H 1 8.272 0.003 . 1 . . 431 . . 23 LEU H . 28076 1 97 . 1 . 1 23 23 LEU C C 13 177.959 . . 1 . . 652 . . 23 LEU C . 28076 1 98 . 1 . 1 23 23 LEU CA C 13 56.489 0.017 . 1 . . 543 . . 23 LEU CA . 28076 1 99 . 1 . 1 23 23 LEU CB C 13 40.302 0.019 . 1 . . 544 . . 23 LEU CB . 28076 1 100 . 1 . 1 23 23 LEU N N 15 117.583 0.017 . 1 . . 430 . . 23 LEU N . 28076 1 101 . 1 . 1 24 24 THR H H 1 7.668 0.004 . 1 . . 433 . . 24 THR H . 28076 1 102 . 1 . 1 24 24 THR C C 13 176.373 . . 1 . . 653 . . 24 THR C . 28076 1 103 . 1 . 1 24 24 THR CA C 13 63.300 0.06 . 1 . . 546 . . 24 THR CA . 28076 1 104 . 1 . 1 24 24 THR CB C 13 70.014 0.089 . 1 . . 545 . . 24 THR CB . 28076 1 105 . 1 . 1 24 24 THR N N 15 109.831 0.047 . 1 . . 432 . . 24 THR N . 28076 1 106 . 1 . 1 25 25 ARG H H 1 8.369 0.003 . 1 . . 435 . . 25 ARG H . 28076 1 107 . 1 . 1 25 25 ARG C C 13 176.655 . . 1 . . 654 . . 25 ARG C . 28076 1 108 . 1 . 1 25 25 ARG CA C 13 55.252 0.057 . 1 . . 547 . . 25 ARG CA . 28076 1 109 . 1 . 1 25 25 ARG CB C 13 30.903 0.013 . 1 . . 548 . . 25 ARG CB . 28076 1 110 . 1 . 1 25 25 ARG N N 15 119.560 0.019 . 1 . . 434 . . 25 ARG N . 28076 1 111 . 1 . 1 26 26 GLY H H 1 6.957 0.002 . 1 . . 437 . . 26 GLY H . 28076 1 112 . 1 . 1 26 26 GLY C C 13 171.162 . . 1 . . 655 . . 26 GLY C . 28076 1 113 . 1 . 1 26 26 GLY CA C 13 43.361 0.033 . 1 . . 549 . . 26 GLY CA . 28076 1 114 . 1 . 1 26 26 GLY N N 15 107.248 0.02 . 1 . . 436 . . 26 GLY N . 28076 1 115 . 1 . 1 27 27 VAL H H 1 8.876 0.002 . 1 . . 439 . . 27 VAL H . 28076 1 116 . 1 . 1 27 27 VAL C C 13 176.374 . . 1 . . 656 . . 27 VAL C . 28076 1 117 . 1 . 1 27 27 VAL CA C 13 58.771 . . 1 . . 550 . . 27 VAL CA . 28076 1 118 . 1 . 1 27 27 VAL CB C 13 35.171 0.014 . 1 . . 551 . . 27 VAL CB . 28076 1 119 . 1 . 1 27 27 VAL N N 15 110.631 0.025 . 1 . . 438 . . 27 VAL N . 28076 1 120 . 1 . 1 28 28 ASP H H 1 8.861 0.002 . 1 . . 441 . . 28 ASP H . 28076 1 121 . 1 . 1 28 28 ASP C C 13 177.078 . . 1 . . 926 . . 28 ASP C . 28076 1 122 . 1 . 1 28 28 ASP CA C 13 57.466 0.016 . 1 . . 552 . . 28 ASP CA . 28076 1 123 . 1 . 1 28 28 ASP CB C 13 38.441 0.044 . 1 . . 553 . . 28 ASP CB . 28076 1 124 . 1 . 1 28 28 ASP N N 15 123.422 0.022 . 1 . . 440 . . 28 ASP N . 28076 1 125 . 1 . 1 29 29 GLY H H 1 8.626 0.002 . 1 . . 811 . . 29 GLY H . 28076 1 126 . 1 . 1 29 29 GLY C C 13 175.881 . . 1 . . 928 . . 29 GLY C . 28076 1 127 . 1 . 1 29 29 GLY CA C 13 44.470 . . 1 . . 812 . . 29 GLY CA . 28076 1 128 . 1 . 1 29 29 GLY N N 15 113.662 0.029 . 1 . . 810 . . 29 GLY N . 28076 1 129 . 1 . 1 30 30 SER H H 1 9.270 0.0 . 1 . . 453 . . 30 SER H . 28076 1 130 . 1 . 1 30 30 SER C C 13 172.876 . . 1 . . 927 . . 30 SER C . 28076 1 131 . 1 . 1 30 30 SER CA C 13 60.374 0.023 . 1 . . 555 . . 30 SER CA . 28076 1 132 . 1 . 1 30 30 SER CB C 13 64.102 . . 1 . . 554 . . 30 SER CB . 28076 1 133 . 1 . 1 30 30 SER N N 15 123.015 0.03 . 1 . . 452 . . 30 SER N . 28076 1 134 . 1 . 1 31 31 PHE H H 1 8.024 0.003 . 1 . . 814 . . 31 PHE H . 28076 1 135 . 1 . 1 31 31 PHE C C 13 170.540 . . 1 . . 929 . . 31 PHE C . 28076 1 136 . 1 . 1 31 31 PHE CA C 13 55.508 0.022 . 1 . . 815 . . 31 PHE CA . 28076 1 137 . 1 . 1 31 31 PHE CB C 13 43.354 0.019 . 1 . . 816 . . 31 PHE CB . 28076 1 138 . 1 . 1 31 31 PHE N N 15 117.230 0.024 . 1 . . 813 . . 31 PHE N . 28076 1 139 . 1 . 1 32 32 LEU H H 1 9.176 0.002 . 1 . . 818 . . 32 LEU H . 28076 1 140 . 1 . 1 32 32 LEU C C 13 174.707 . . 1 . . 930 . . 32 LEU C . 28076 1 141 . 1 . 1 32 32 LEU CA C 13 53.742 0.004 . 1 . . 819 . . 32 LEU CA . 28076 1 142 . 1 . 1 32 32 LEU CB C 13 44.055 0.029 . 1 . . 820 . . 32 LEU CB . 28076 1 143 . 1 . 1 32 32 LEU N N 15 115.650 0.021 . 1 . . 817 . . 32 LEU N . 28076 1 144 . 1 . 1 33 33 ALA H H 1 9.541 0.0 . 1 . . 443 . . 33 ALA H . 28076 1 145 . 1 . 1 33 33 ALA C C 13 174.440 . . 1 . . 657 . . 33 ALA C . 28076 1 146 . 1 . 1 33 33 ALA CA C 13 49.677 0.018 . 1 . . 556 . . 33 ALA CA . 28076 1 147 . 1 . 1 33 33 ALA CB C 13 22.555 0.016 . 1 . . 557 . . 33 ALA CB . 28076 1 148 . 1 . 1 33 33 ALA N N 15 122.356 0.037 . 1 . . 442 . . 33 ALA N . 28076 1 149 . 1 . 1 34 34 ARG H H 1 9.140 0.003 . 1 . . 445 . . 34 ARG H . 28076 1 150 . 1 . 1 34 34 ARG CA C 13 53.725 . . 1 . . 558 . . 34 ARG CA . 28076 1 151 . 1 . 1 34 34 ARG CB C 13 29.252 . . 1 . . 559 . . 34 ARG CB . 28076 1 152 . 1 . 1 34 34 ARG N N 15 117.816 0.035 . 1 . . 444 . . 34 ARG N . 28076 1 153 . 1 . 1 40 40 PRO C C 13 177.461 . . 1 . . 658 . . 40 PRO C . 28076 1 154 . 1 . 1 40 40 PRO CA C 13 64.015 0.012 . 1 . . 560 . . 40 PRO CA . 28076 1 155 . 1 . 1 40 40 PRO CB C 13 30.681 0.022 . 1 . . 561 . . 40 PRO CB . 28076 1 156 . 1 . 1 41 41 GLY H H 1 8.848 0.002 . 1 . . 447 . . 41 GLY H . 28076 1 157 . 1 . 1 41 41 GLY C C 13 174.354 . . 1 . . 931 . . 41 GLY C . 28076 1 158 . 1 . 1 41 41 GLY CA C 13 44.966 0.048 . 1 . . 562 . . 41 GLY CA . 28076 1 159 . 1 . 1 41 41 GLY N N 15 116.329 0.021 . 1 . . 446 . . 41 GLY N . 28076 1 160 . 1 . 1 42 42 ASP H H 1 8.004 0.004 . 1 . . 822 . . 42 ASP H . 28076 1 161 . 1 . 1 42 42 ASP C C 13 176.684 . . 1 . . 932 . . 42 ASP C . 28076 1 162 . 1 . 1 42 42 ASP CA C 13 53.405 0.016 . 1 . . 823 . . 42 ASP CA . 28076 1 163 . 1 . 1 42 42 ASP CB C 13 41.169 0.083 . 1 . . 824 . . 42 ASP CB . 28076 1 164 . 1 . 1 42 42 ASP N N 15 120.069 0.032 . 1 . . 821 . . 42 ASP N . 28076 1 165 . 1 . 1 43 43 PHE H H 1 8.814 0.004 . 1 . . 826 . . 43 PHE H . 28076 1 166 . 1 . 1 43 43 PHE C C 13 173.547 . . 1 . . 933 . . 43 PHE C . 28076 1 167 . 1 . 1 43 43 PHE CA C 13 56.741 0.123 . 1 . . 828 . . 43 PHE CA . 28076 1 168 . 1 . 1 43 43 PHE CB C 13 43.750 0.029 . 1 . . 827 . . 43 PHE CB . 28076 1 169 . 1 . 1 43 43 PHE N N 15 117.514 0.023 . 1 . . 825 . . 43 PHE N . 28076 1 170 . 1 . 1 44 44 THR H H 1 9.591 0.003 . 1 . . 517 . . 44 THR H . 28076 1 171 . 1 . 1 44 44 THR C C 13 173.841 . . 1 . . 934 . . 44 THR C . 28076 1 172 . 1 . 1 44 44 THR CA C 13 61.804 0.049 . 1 . . 564 . . 44 THR CA . 28076 1 173 . 1 . 1 44 44 THR CB C 13 72.424 0.121 . 1 . . 563 . . 44 THR CB . 28076 1 174 . 1 . 1 44 44 THR N N 15 118.129 0.06 . 1 . . 516 . . 44 THR N . 28076 1 175 . 1 . 1 45 45 LEU H H 1 9.491 0.003 . 1 . . 449 . . 45 LEU H . 28076 1 176 . 1 . 1 45 45 LEU C C 13 175.899 . . 1 . . 659 . . 45 LEU C . 28076 1 177 . 1 . 1 45 45 LEU CA C 13 53.118 0.049 . 1 . . 565 . . 45 LEU CA . 28076 1 178 . 1 . 1 45 45 LEU CB C 13 44.067 0.006 . 1 . . 566 . . 45 LEU CB . 28076 1 179 . 1 . 1 45 45 LEU N N 15 126.643 0.033 . 1 . . 448 . . 45 LEU N . 28076 1 180 . 1 . 1 46 46 SER H H 1 9.200 0.004 . 1 . . 455 . . 46 SER H . 28076 1 181 . 1 . 1 46 46 SER C C 13 172.433 . . 1 . . 935 . . 46 SER C . 28076 1 182 . 1 . 1 46 46 SER CA C 13 58.546 0.048 . 1 . . 568 . . 46 SER CA . 28076 1 183 . 1 . 1 46 46 SER CB C 13 64.461 0.045 . 1 . . 567 . . 46 SER CB . 28076 1 184 . 1 . 1 46 46 SER N N 15 122.546 0.022 . 1 . . 454 . . 46 SER N . 28076 1 185 . 1 . 1 47 47 VAL H H 1 8.974 0.003 . 1 . . 830 . . 47 VAL H . 28076 1 186 . 1 . 1 47 47 VAL C C 13 173.820 . . 1 . . 936 . . 47 VAL C . 28076 1 187 . 1 . 1 47 47 VAL CA C 13 59.666 0.056 . 1 . . 831 . . 47 VAL CA . 28076 1 188 . 1 . 1 47 47 VAL CB C 13 34.882 0.037 . 1 . . 832 . . 47 VAL CB . 28076 1 189 . 1 . 1 47 47 VAL N N 15 124.134 0.023 . 1 . . 829 . . 47 VAL N . 28076 1 190 . 1 . 1 48 48 ARG H H 1 9.151 0.003 . 1 . . 457 . . 48 ARG H . 28076 1 191 . 1 . 1 48 48 ARG C C 13 175.542 . . 1 . . 660 . . 48 ARG C . 28076 1 192 . 1 . 1 48 48 ARG CA C 13 54.361 0.052 . 1 . . 569 . . 48 ARG CA . 28076 1 193 . 1 . 1 48 48 ARG CB C 13 30.781 0.068 . 1 . . 570 . . 48 ARG CB . 28076 1 194 . 1 . 1 48 48 ARG N N 15 127.963 0.016 . 1 . . 456 . . 48 ARG N . 28076 1 195 . 1 . 1 49 49 ARG H H 1 9.367 0.002 . 1 . . 459 . . 49 ARG H . 28076 1 196 . 1 . 1 49 49 ARG C C 13 174.992 . . 1 . . 661 . . 49 ARG C . 28076 1 197 . 1 . 1 49 49 ARG CA C 13 54.972 . . 1 . . 571 . . 49 ARG CA . 28076 1 198 . 1 . 1 49 49 ARG CB C 13 31.097 . . 1 . . 572 . . 49 ARG CB . 28076 1 199 . 1 . 1 49 49 ARG N N 15 130.862 0.015 . 1 . . 458 . . 49 ARG N . 28076 1 200 . 1 . 1 50 50 ASN H H 1 9.231 0.002 . 1 . . 461 . . 50 ASN H . 28076 1 201 . 1 . 1 50 50 ASN C C 13 175.450 . . 1 . . 662 . . 50 ASN C . 28076 1 202 . 1 . 1 50 50 ASN CA C 13 54.092 0.012 . 1 . . 573 . . 50 ASN CA . 28076 1 203 . 1 . 1 50 50 ASN CB C 13 36.982 0.008 . 1 . . 574 . . 50 ASN CB . 28076 1 204 . 1 . 1 50 50 ASN N N 15 125.267 0.007 . 1 . . 460 . . 50 ASN N . 28076 1 205 . 1 . 1 51 51 GLY H H 1 9.456 0.003 . 1 . . 463 . . 51 GLY H . 28076 1 206 . 1 . 1 51 51 GLY C C 13 172.224 . . 1 . . 663 . . 51 GLY C . 28076 1 207 . 1 . 1 51 51 GLY CA C 13 45.587 0.037 . 1 . . 575 . . 51 GLY CA . 28076 1 208 . 1 . 1 51 51 GLY N N 15 106.758 0.024 . 1 . . 462 . . 51 GLY N . 28076 1 209 . 1 . 1 52 52 ALA H H 1 7.906 0.003 . 1 . . 465 . . 52 ALA H . 28076 1 210 . 1 . 1 52 52 ALA C C 13 174.938 . . 1 . . 664 . . 52 ALA C . 28076 1 211 . 1 . 1 52 52 ALA CA C 13 50.107 0.035 . 1 . . 576 . . 52 ALA CA . 28076 1 212 . 1 . 1 52 52 ALA CB C 13 21.361 0.008 . 1 . . 577 . . 52 ALA CB . 28076 1 213 . 1 . 1 52 52 ALA N N 15 123.551 0.017 . 1 . . 464 . . 52 ALA N . 28076 1 214 . 1 . 1 53 53 VAL H H 1 8.578 0.002 . 1 . . 467 . . 53 VAL H . 28076 1 215 . 1 . 1 53 53 VAL C C 13 174.676 . . 1 . . 937 . . 53 VAL C . 28076 1 216 . 1 . 1 53 53 VAL CA C 13 60.777 0.044 . 1 . . 578 . . 53 VAL CA . 28076 1 217 . 1 . 1 53 53 VAL CB C 13 33.114 0.076 . 1 . . 579 . . 53 VAL CB . 28076 1 218 . 1 . 1 53 53 VAL N N 15 120.478 0.029 . 1 . . 466 . . 53 VAL N . 28076 1 219 . 1 . 1 54 54 THR H H 1 8.846 0.001 . 1 . . 834 . . 54 THR H . 28076 1 220 . 1 . 1 54 54 THR C C 13 171.312 . . 1 . . 938 . . 54 THR C . 28076 1 221 . 1 . 1 54 54 THR CA C 13 60.041 0.052 . 1 . . 836 . . 54 THR CA . 28076 1 222 . 1 . 1 54 54 THR CB C 13 70.563 0.027 . 1 . . 835 . . 54 THR CB . 28076 1 223 . 1 . 1 54 54 THR N N 15 124.926 0.02 . 1 . . 833 . . 54 THR N . 28076 1 224 . 1 . 1 55 55 HIS H H 1 8.373 0.003 . 1 . . 838 . . 55 HIS H . 28076 1 225 . 1 . 1 55 55 HIS C C 13 174.495 . . 1 . . 939 . . 55 HIS C . 28076 1 226 . 1 . 1 55 55 HIS CA C 13 54.335 0.015 . 1 . . 839 . . 55 HIS CA . 28076 1 227 . 1 . 1 55 55 HIS CB C 13 32.774 0.056 . 1 . . 840 . . 55 HIS CB . 28076 1 228 . 1 . 1 55 55 HIS N N 15 125.126 0.028 . 1 . . 837 . . 55 HIS N . 28076 1 229 . 1 . 1 56 56 ILE H H 1 9.702 0.003 . 1 . . 842 . . 56 ILE H . 28076 1 230 . 1 . 1 56 56 ILE C C 13 175.397 . . 1 . . 940 . . 56 ILE C . 28076 1 231 . 1 . 1 56 56 ILE CA C 13 59.905 0.048 . 1 . . 843 . . 56 ILE CA . 28076 1 232 . 1 . 1 56 56 ILE CB C 13 41.369 . . 1 . . 844 . . 56 ILE CB . 28076 1 233 . 1 . 1 56 56 ILE N N 15 124.160 0.044 . 1 . . 841 . . 56 ILE N . 28076 1 234 . 1 . 1 57 57 LYS H H 1 8.939 0.002 . 1 . . 846 . . 57 LYS H . 28076 1 235 . 1 . 1 57 57 LYS C C 13 175.929 . . 1 . . 941 . . 57 LYS C . 28076 1 236 . 1 . 1 57 57 LYS CA C 13 58.180 0.044 . 1 . . 847 . . 57 LYS CA . 28076 1 237 . 1 . 1 57 57 LYS CB C 13 33.117 0.037 . 1 . . 848 . . 57 LYS CB . 28076 1 238 . 1 . 1 57 57 LYS N N 15 128.103 0.02 . 1 . . 845 . . 57 LYS N . 28076 1 239 . 1 . 1 58 58 ILE H H 1 8.714 0.001 . 1 . . 850 . . 58 ILE H . 28076 1 240 . 1 . 1 58 58 ILE C C 13 175.589 . . 1 . . 942 . . 58 ILE C . 28076 1 241 . 1 . 1 58 58 ILE CA C 13 59.794 0.076 . 1 . . 852 . . 58 ILE CA . 28076 1 242 . 1 . 1 58 58 ILE CB C 13 38.910 . . 1 . . 851 . . 58 ILE CB . 28076 1 243 . 1 . 1 58 58 ILE N N 15 121.730 0.03 . 1 . . 849 . . 58 ILE N . 28076 1 244 . 1 . 1 59 59 GLN H H 1 8.609 0.003 . 1 . . 854 . . 59 GLN H . 28076 1 245 . 1 . 1 59 59 GLN C C 13 174.536 . . 1 . . 943 . . 59 GLN C . 28076 1 246 . 1 . 1 59 59 GLN CA C 13 55.300 0.023 . 1 . . 855 . . 59 GLN CA . 28076 1 247 . 1 . 1 59 59 GLN CB C 13 27.240 0.018 . 1 . . 856 . . 59 GLN CB . 28076 1 248 . 1 . 1 59 59 GLN N N 15 129.540 0.028 . 1 . . 853 . . 59 GLN N . 28076 1 249 . 1 . 1 60 60 ASN H H 1 8.198 0.003 . 1 . . 858 . . 60 ASN H . 28076 1 250 . 1 . 1 60 60 ASN C C 13 176.435 . . 1 . . 944 . . 60 ASN C . 28076 1 251 . 1 . 1 60 60 ASN CA C 13 50.185 0.008 . 1 . . 859 . . 60 ASN CA . 28076 1 252 . 1 . 1 60 60 ASN CB C 13 39.377 0.025 . 1 . . 860 . . 60 ASN CB . 28076 1 253 . 1 . 1 60 60 ASN N N 15 123.381 0.02 . 1 . . 857 . . 60 ASN N . 28076 1 254 . 1 . 1 61 61 THR H H 1 7.962 0.004 . 1 . . 469 . . 61 THR H . 28076 1 255 . 1 . 1 61 61 THR C C 13 175.402 . . 1 . . 665 . . 61 THR C . 28076 1 256 . 1 . 1 61 61 THR CA C 13 61.205 0.008 . 1 . . 581 . . 61 THR CA . 28076 1 257 . 1 . 1 61 61 THR CB C 13 69.585 0.008 . 1 . . 580 . . 61 THR CB . 28076 1 258 . 1 . 1 61 61 THR N N 15 114.211 0.039 . 1 . . 468 . . 61 THR N . 28076 1 259 . 1 . 1 62 62 GLY H H 1 7.922 0.0 . 1 . . 471 . . 62 GLY H . 28076 1 260 . 1 . 1 62 62 GLY C C 13 173.795 . . 1 . . 666 . . 62 GLY C . 28076 1 261 . 1 . 1 62 62 GLY CA C 13 45.204 0.052 . 1 . . 582 . . 62 GLY CA . 28076 1 262 . 1 . 1 62 62 GLY N N 15 113.600 0.0 . 1 . . 470 . . 62 GLY N . 28076 1 263 . 1 . 1 63 63 ASP H H 1 7.337 0.003 . 1 . . 473 . . 63 ASP H . 28076 1 264 . 1 . 1 63 63 ASP C C 13 175.014 . . 1 . . 667 . . 63 ASP C . 28076 1 265 . 1 . 1 63 63 ASP CA C 13 54.303 0.062 . 1 . . 583 . . 63 ASP CA . 28076 1 266 . 1 . 1 63 63 ASP CB C 13 42.332 0.059 . 1 . . 584 . . 63 ASP CB . 28076 1 267 . 1 . 1 63 63 ASP N N 15 117.665 0.026 . 1 . . 472 . . 63 ASP N . 28076 1 268 . 1 . 1 64 64 TYR H H 1 7.072 0.002 . 1 . . 475 . . 64 TYR H . 28076 1 269 . 1 . 1 64 64 TYR C C 13 172.258 . . 1 . . 668 . . 64 TYR C . 28076 1 270 . 1 . 1 64 64 TYR CA C 13 56.416 0.036 . 1 . . 585 . . 64 TYR CA . 28076 1 271 . 1 . 1 64 64 TYR CB C 13 39.200 0.062 . 1 . . 586 . . 64 TYR CB . 28076 1 272 . 1 . 1 64 64 TYR N N 15 114.580 0.017 . 1 . . 474 . . 64 TYR N . 28076 1 273 . 1 . 1 65 65 TYR H H 1 9.606 0.001 . 1 . . 477 . . 65 TYR H . 28076 1 274 . 1 . 1 65 65 TYR C C 13 175.949 . . 1 . . 669 . . 65 TYR C . 28076 1 275 . 1 . 1 65 65 TYR CA C 13 55.728 0.043 . 1 . . 587 . . 65 TYR CA . 28076 1 276 . 1 . 1 65 65 TYR CB C 13 41.170 0.03 . 1 . . 588 . . 65 TYR CB . 28076 1 277 . 1 . 1 65 65 TYR N N 15 118.341 0.015 . 1 . . 476 . . 65 TYR N . 28076 1 278 . 1 . 1 66 66 ASP H H 1 9.019 0.003 . 1 . . 479 . . 66 ASP H . 28076 1 279 . 1 . 1 66 66 ASP C C 13 174.822 . . 1 . . 670 . . 66 ASP C . 28076 1 280 . 1 . 1 66 66 ASP CA C 13 53.381 0.043 . 1 . . 590 . . 66 ASP CA . 28076 1 281 . 1 . 1 66 66 ASP CB C 13 41.964 0.033 . 1 . . 589 . . 66 ASP CB . 28076 1 282 . 1 . 1 66 66 ASP N N 15 121.560 0.025 . 1 . . 478 . . 66 ASP N . 28076 1 283 . 1 . 1 67 67 LEU H H 1 7.324 0.003 . 1 . . 481 . . 67 LEU H . 28076 1 284 . 1 . 1 67 67 LEU C C 13 178.046 . . 1 . . 671 . . 67 LEU C . 28076 1 285 . 1 . 1 67 67 LEU CA C 13 52.714 0.045 . 1 . . 591 . . 67 LEU CA . 28076 1 286 . 1 . 1 67 67 LEU CB C 13 39.428 . . 1 . . 592 . . 67 LEU CB . 28076 1 287 . 1 . 1 67 67 LEU N N 15 118.810 0.047 . 1 . . 480 . . 67 LEU N . 28076 1 288 . 1 . 1 68 68 TYR H H 1 8.335 0.002 . 1 . . 483 . . 68 TYR H . 28076 1 289 . 1 . 1 68 68 TYR C C 13 175.472 . . 1 . . 945 . . 68 TYR C . 28076 1 290 . 1 . 1 68 68 TYR CA C 13 61.220 0.098 . 1 . . 593 . . 68 TYR CA . 28076 1 291 . 1 . 1 68 68 TYR CB C 13 33.753 0.041 . 1 . . 594 . . 68 TYR CB . 28076 1 292 . 1 . 1 68 68 TYR N N 15 116.540 0.034 . 1 . . 482 . . 68 TYR N . 28076 1 293 . 1 . 1 69 69 GLY H H 1 6.664 0.006 . 1 . . 862 . . 69 GLY H . 28076 1 294 . 1 . 1 69 69 GLY C C 13 173.111 . . 1 . . 946 . . 69 GLY C . 28076 1 295 . 1 . 1 69 69 GLY CA C 13 43.328 0.028 . 1 . . 863 . . 69 GLY CA . 28076 1 296 . 1 . 1 69 69 GLY N N 15 104.801 0.024 . 1 . . 861 . . 69 GLY N . 28076 1 297 . 1 . 1 70 70 GLY H H 1 7.896 0.002 . 1 . . 865 . . 70 GLY H . 28076 1 298 . 1 . 1 70 70 GLY C C 13 173.683 . . 1 . . 947 . . 70 GLY C . 28076 1 299 . 1 . 1 70 70 GLY N N 15 107.677 0.031 . 1 . . 864 . . 70 GLY N . 28076 1 300 . 1 . 1 71 71 GLU H H 1 8.224 0.003 . 1 . . 485 . . 71 GLU H . 28076 1 301 . 1 . 1 71 71 GLU C C 13 173.941 . . 1 . . 672 . . 71 GLU C . 28076 1 302 . 1 . 1 71 71 GLU CA C 13 55.981 0.065 . 1 . . 595 . . 71 GLU CA . 28076 1 303 . 1 . 1 71 71 GLU CB C 13 29.286 0.015 . 1 . . 596 . . 71 GLU CB . 28076 1 304 . 1 . 1 71 71 GLU N N 15 122.473 0.014 . 1 . . 484 . . 71 GLU N . 28076 1 305 . 1 . 1 72 72 LYS H H 1 7.533 0.004 . 1 . . 487 . . 72 LYS H . 28076 1 306 . 1 . 1 72 72 LYS C C 13 176.484 . . 1 . . 673 . . 72 LYS C . 28076 1 307 . 1 . 1 72 72 LYS CA C 13 54.472 0.043 . 1 . . 597 . . 72 LYS CA . 28076 1 308 . 1 . 1 72 72 LYS CB C 13 34.362 0.034 . 1 . . 598 . . 72 LYS CB . 28076 1 309 . 1 . 1 72 72 LYS N N 15 119.130 0.016 . 1 . . 486 . . 72 LYS N . 28076 1 310 . 1 . 1 73 73 PHE H H 1 9.060 0.002 . 1 . . 489 . . 73 PHE H . 28076 1 311 . 1 . 1 73 73 PHE C C 13 175.869 . . 1 . . 674 . . 73 PHE C . 28076 1 312 . 1 . 1 73 73 PHE CA C 13 56.705 0.033 . 1 . . 599 . . 73 PHE CA . 28076 1 313 . 1 . 1 73 73 PHE CB C 13 43.765 0.042 . 1 . . 600 . . 73 PHE CB . 28076 1 314 . 1 . 1 73 73 PHE N N 15 118.148 0.022 . 1 . . 488 . . 73 PHE N . 28076 1 315 . 1 . 1 74 74 ALA H H 1 9.297 0.003 . 1 . . 451 . . 74 ALA H . 28076 1 316 . 1 . 1 74 74 ALA C C 13 178.350 . . 1 . . 675 . . 74 ALA C . 28076 1 317 . 1 . 1 74 74 ALA CA C 13 54.090 0.049 . 1 . . 601 . . 74 ALA CA . 28076 1 318 . 1 . 1 74 74 ALA CB C 13 19.121 0.022 . 1 . . 602 . . 74 ALA CB . 28076 1 319 . 1 . 1 74 74 ALA N N 15 123.302 0.033 . 1 . . 450 . . 74 ALA N . 28076 1 320 . 1 . 1 75 75 THR H H 1 7.091 0.003 . 1 . . 491 . . 75 THR H . 28076 1 321 . 1 . 1 75 75 THR C C 13 173.696 . . 1 . . 948 . . 75 THR C . 28076 1 322 . 1 . 1 75 75 THR CA C 13 58.590 0.041 . 1 . . 604 . . 75 THR CA . 28076 1 323 . 1 . 1 75 75 THR CB C 13 73.046 0.079 . 1 . . 603 . . 75 THR CB . 28076 1 324 . 1 . 1 75 75 THR N N 15 102.576 0.018 . 1 . . 490 . . 75 THR N . 28076 1 325 . 1 . 1 76 76 LEU H H 1 7.781 0.002 . 1 . . 866 . . 76 LEU H . 28076 1 326 . 1 . 1 76 76 LEU C C 13 178.300 . . 1 . . 949 . . 76 LEU C . 28076 1 327 . 1 . 1 76 76 LEU CA C 13 56.578 0.045 . 1 . . 868 . . 76 LEU CA . 28076 1 328 . 1 . 1 76 76 LEU CB C 13 40.105 0.019 . 1 . . 869 . . 76 LEU CB . 28076 1 329 . 1 . 1 76 76 LEU N N 15 122.932 0.033 . 1 . . 867 . . 76 LEU N . 28076 1 330 . 1 . 1 77 77 ALA H H 1 8.384 0.002 . 1 . . 493 . . 77 ALA H . 28076 1 331 . 1 . 1 77 77 ALA C C 13 179.841 . . 1 . . 676 . . 77 ALA C . 28076 1 332 . 1 . 1 77 77 ALA CA C 13 55.001 0.058 . 1 . . 605 . . 77 ALA CA . 28076 1 333 . 1 . 1 77 77 ALA CB C 13 17.343 0.014 . 1 . . 606 . . 77 ALA CB . 28076 1 334 . 1 . 1 77 77 ALA N N 15 119.231 0.012 . 1 . . 492 . . 77 ALA N . 28076 1 335 . 1 . 1 78 78 GLU H H 1 7.631 0.005 . 1 . . 495 . . 78 GLU H . 28076 1 336 . 1 . 1 78 78 GLU C C 13 177.895 . . 1 . . 677 . . 78 GLU C . 28076 1 337 . 1 . 1 78 78 GLU CA C 13 58.911 0.021 . 1 . . 607 . . 78 GLU CA . 28076 1 338 . 1 . 1 78 78 GLU CB C 13 30.153 0.03 . 1 . . 608 . . 78 GLU CB . 28076 1 339 . 1 . 1 78 78 GLU N N 15 117.261 0.041 . 1 . . 494 . . 78 GLU N . 28076 1 340 . 1 . 1 79 79 LEU H H 1 6.816 0.003 . 1 . . 497 . . 79 LEU H . 28076 1 341 . 1 . 1 79 79 LEU CA C 13 58.148 . . 1 . . 609 . . 79 LEU CA . 28076 1 342 . 1 . 1 79 79 LEU CB C 13 40.715 . . 1 . . 610 . . 79 LEU CB . 28076 1 343 . 1 . 1 79 79 LEU N N 15 123.222 0.023 . 1 . . 496 . . 79 LEU N . 28076 1 344 . 1 . 1 80 80 VAL C C 13 177.217 . . 1 . . 678 . . 80 VAL C . 28076 1 345 . 1 . 1 80 80 VAL CA C 13 66.842 0.059 . 1 . . 611 . . 80 VAL CA . 28076 1 346 . 1 . 1 80 80 VAL CB C 13 30.654 . . 1 . . 613 . . 80 VAL CB . 28076 1 347 . 1 . 1 81 81 GLN H H 1 7.908 0.005 . 1 . . 499 . . 81 GLN H . 28076 1 348 . 1 . 1 81 81 GLN C C 13 177.896 . . 1 . . 679 . . 81 GLN C . 28076 1 349 . 1 . 1 81 81 GLN CA C 13 58.648 0.01 . 1 . . 612 . . 81 GLN CA . 28076 1 350 . 1 . 1 81 81 GLN CB C 13 27.246 0.05 . 1 . . 614 . . 81 GLN CB . 28076 1 351 . 1 . 1 81 81 GLN N N 15 117.772 0.022 . 1 . . 498 . . 81 GLN N . 28076 1 352 . 1 . 1 82 82 TYR H H 1 7.759 0.002 . 1 . . 501 . . 82 TYR H . 28076 1 353 . 1 . 1 82 82 TYR CA C 13 61.829 . . 1 . . 615 . . 82 TYR CA . 28076 1 354 . 1 . 1 82 82 TYR CB C 13 38.370 . . 1 . . 616 . . 82 TYR CB . 28076 1 355 . 1 . 1 82 82 TYR N N 15 118.882 0.026 . 1 . . 500 . . 82 TYR N . 28076 1 356 . 1 . 1 83 83 TYR C C 13 177.647 . . 1 . . 950 . . 83 TYR C . 28076 1 357 . 1 . 1 83 83 TYR CA C 13 62.259 . . 1 . . 870 . . 83 TYR CA . 28076 1 358 . 1 . 1 83 83 TYR CB C 13 37.239 . . 1 . . 871 . . 83 TYR CB . 28076 1 359 . 1 . 1 84 84 MET H H 1 8.152 0.004 . 1 . . 503 . . 84 MET H . 28076 1 360 . 1 . 1 84 84 MET C C 13 177.587 . . 1 . . 951 . . 84 MET C . 28076 1 361 . 1 . 1 84 84 MET CA C 13 58.830 0.004 . 1 . . 617 . . 84 MET CA . 28076 1 362 . 1 . 1 84 84 MET CB C 13 33.209 0.058 . 1 . . 618 . . 84 MET CB . 28076 1 363 . 1 . 1 84 84 MET N N 15 120.446 0.023 . 1 . . 502 . . 84 MET N . 28076 1 364 . 1 . 1 85 85 GLU H H 1 7.398 0.005 . 1 . . 873 . . 85 GLU H . 28076 1 365 . 1 . 1 85 85 GLU C C 13 176.226 . . 1 . . 952 . . 85 GLU C . 28076 1 366 . 1 . 1 85 85 GLU CA C 13 56.580 0.084 . 1 . . 874 . . 85 GLU CA . 28076 1 367 . 1 . 1 85 85 GLU CB C 13 29.804 0.021 . 1 . . 875 . . 85 GLU CB . 28076 1 368 . 1 . 1 85 85 GLU N N 15 115.454 0.035 . 1 . . 872 . . 85 GLU N . 28076 1 369 . 1 . 1 86 86 HIS H H 1 7.430 0.005 . 1 . . 877 . . 86 HIS H . 28076 1 370 . 1 . 1 86 86 HIS C C 13 175.037 . . 1 . . 953 . . 86 HIS C . 28076 1 371 . 1 . 1 86 86 HIS CA C 13 54.536 . . 1 . . 878 . . 86 HIS CA . 28076 1 372 . 1 . 1 86 86 HIS CB C 13 26.200 . . 1 . . 879 . . 86 HIS CB . 28076 1 373 . 1 . 1 86 86 HIS N N 15 118.578 0.02 . 1 . . 876 . . 86 HIS N . 28076 1 374 . 1 . 1 87 87 HIS H H 1 8.089 0.003 . 1 . . 505 . . 87 HIS H . 28076 1 375 . 1 . 1 87 87 HIS CA C 13 53.799 . . 1 . . 967 . . 87 HIS CA . 28076 1 376 . 1 . 1 87 87 HIS CB C 13 30.957 . . 1 . . 619 . . 87 HIS CB . 28076 1 377 . 1 . 1 87 87 HIS N N 15 122.751 0.008 . 1 . . 504 . . 87 HIS N . 28076 1 378 . 1 . 1 88 88 GLY C C 13 174.510 . . 1 . . 954 . . 88 GLY C . 28076 1 379 . 1 . 1 88 88 GLY CA C 13 45.404 0.051 . 1 . . 882 . . 88 GLY CA . 28076 1 380 . 1 . 1 89 89 GLN H H 1 7.853 0.004 . 1 . . 881 . . 89 GLN H . 28076 1 381 . 1 . 1 89 89 GLN C C 13 174.941 . . 1 . . 955 . . 89 GLN C . 28076 1 382 . 1 . 1 89 89 GLN CA C 13 55.868 0.028 . 1 . . 883 . . 89 GLN CA . 28076 1 383 . 1 . 1 89 89 GLN CB C 13 28.670 0.034 . 1 . . 884 . . 89 GLN CB . 28076 1 384 . 1 . 1 89 89 GLN N N 15 116.638 0.021 . 1 . . 880 . . 89 GLN N . 28076 1 385 . 1 . 1 90 90 LEU H H 1 8.170 0.005 . 1 . . 507 . . 90 LEU H . 28076 1 386 . 1 . 1 90 90 LEU C C 13 174.063 . . 1 . . 956 . . 90 LEU C . 28076 1 387 . 1 . 1 90 90 LEU CA C 13 53.163 0.046 . 1 . . 620 . . 90 LEU CA . 28076 1 388 . 1 . 1 90 90 LEU CB C 13 41.469 0.059 . 1 . . 621 . . 90 LEU CB . 28076 1 389 . 1 . 1 90 90 LEU N N 15 121.645 0.035 . 1 . . 506 . . 90 LEU N . 28076 1 390 . 1 . 1 91 91 LYS H H 1 7.999 0.004 . 1 . . 886 . . 91 LYS H . 28076 1 391 . 1 . 1 91 91 LYS CA C 13 54.357 . . 1 . . 887 . . 91 LYS CA . 28076 1 392 . 1 . 1 91 91 LYS CB C 13 34.905 . . 1 . . 888 . . 91 LYS CB . 28076 1 393 . 1 . 1 91 91 LYS N N 15 124.563 0.036 . 1 . . 885 . . 91 LYS N . 28076 1 394 . 1 . 1 92 92 GLU C C 13 178.700 . . 1 . . 957 . . 92 GLU C . 28076 1 395 . 1 . 1 93 93 LYS H H 1 8.509 0.001 . 1 . . 890 . . 93 LYS H . 28076 1 396 . 1 . 1 93 93 LYS CA C 13 59.025 . . 1 . . 891 . . 93 LYS CA . 28076 1 397 . 1 . 1 93 93 LYS CB C 13 31.361 . . 1 . . 892 . . 93 LYS CB . 28076 1 398 . 1 . 1 93 93 LYS N N 15 124.290 0.04 . 1 . . 889 . . 93 LYS N . 28076 1 399 . 1 . 1 94 94 ASN C C 13 175.974 . . 1 . . 958 . . 94 ASN C . 28076 1 400 . 1 . 1 94 94 ASN CA C 13 53.058 . . 1 . . 622 . . 94 ASN CA . 28076 1 401 . 1 . 1 94 94 ASN CB C 13 37.044 . . 1 . . 896 . . 94 ASN CB . 28076 1 402 . 1 . 1 95 95 GLY H H 1 8.051 0.002 . 1 . . 893 . . 95 GLY H . 28076 1 403 . 1 . 1 95 95 GLY C C 13 173.889 . . 1 . . 959 . . 95 GLY C . 28076 1 404 . 1 . 1 95 95 GLY CA C 13 44.564 0.029 . 1 . . 895 . . 95 GLY CA . 28076 1 405 . 1 . 1 95 95 GLY N N 15 109.260 0.055 . 1 . . 894 . . 95 GLY N . 28076 1 406 . 1 . 1 96 96 ASP H H 1 8.217 0.003 . 1 . . 509 . . 96 ASP H . 28076 1 407 . 1 . 1 96 96 ASP CA C 13 54.259 . . 1 . . 623 . . 96 ASP CA . 28076 1 408 . 1 . 1 96 96 ASP CB C 13 40.775 . . 1 . . 624 . . 96 ASP CB . 28076 1 409 . 1 . 1 96 96 ASP N N 15 123.193 0.048 . 1 . . 508 . . 96 ASP N . 28076 1 410 . 1 . 1 97 97 VAL C C 13 176.367 . . 1 . . 960 . . 97 VAL C . 28076 1 411 . 1 . 1 97 97 VAL CA C 13 61.418 0.001 . 1 . . 899 . . 97 VAL CA . 28076 1 412 . 1 . 1 97 97 VAL CB C 13 32.682 0.037 . 1 . . 625 . . 97 VAL CB . 28076 1 413 . 1 . 1 98 98 ILE H H 1 8.329 0.003 . 1 . . 898 . . 98 ILE H . 28076 1 414 . 1 . 1 98 98 ILE C C 13 174.080 . . 1 . . 961 . . 98 ILE C . 28076 1 415 . 1 . 1 98 98 ILE CA C 13 60.193 0.055 . 1 . . 900 . . 98 ILE CA . 28076 1 416 . 1 . 1 98 98 ILE CB C 13 37.679 0.057 . 1 . . 901 . . 98 ILE CB . 28076 1 417 . 1 . 1 98 98 ILE N N 15 128.124 0.022 . 1 . . 897 . . 98 ILE N . 28076 1 418 . 1 . 1 99 99 GLU H H 1 8.232 0.003 . 1 . . 903 . . 99 GLU H . 28076 1 419 . 1 . 1 99 99 GLU C C 13 175.124 . . 1 . . 962 . . 99 GLU C . 28076 1 420 . 1 . 1 99 99 GLU CA C 13 54.370 0.046 . 1 . . 904 . . 99 GLU CA . 28076 1 421 . 1 . 1 99 99 GLU CB C 13 31.228 0.027 . 1 . . 905 . . 99 GLU CB . 28076 1 422 . 1 . 1 99 99 GLU N N 15 125.556 0.029 . 1 . . 902 . . 99 GLU N . 28076 1 423 . 1 . 1 100 100 LEU H H 1 8.675 0.004 . 1 . . 907 . . 100 LEU H . 28076 1 424 . 1 . 1 100 100 LEU CA C 13 52.934 . . 1 . . 909 . . 100 LEU CA . 28076 1 425 . 1 . 1 100 100 LEU CB C 13 38.855 . . 1 . . 908 . . 100 LEU CB . 28076 1 426 . 1 . 1 100 100 LEU N N 15 125.765 0.028 . 1 . . 906 . . 100 LEU N . 28076 1 427 . 1 . 1 101 101 LYS C C 13 176.359 . . 1 . . 963 . . 101 LYS C . 28076 1 428 . 1 . 1 101 101 LYS CA C 13 58.027 . . 1 . . 912 . . 101 LYS CA . 28076 1 429 . 1 . 1 102 102 TYR H H 1 7.721 0.004 . 1 . . 911 . . 102 TYR H . 28076 1 430 . 1 . 1 102 102 TYR CA C 13 52.438 . . 1 . . 913 . . 102 TYR CA . 28076 1 431 . 1 . 1 102 102 TYR CB C 13 39.851 . . 1 . . 914 . . 102 TYR CB . 28076 1 432 . 1 . 1 102 102 TYR N N 15 117.049 0.022 . 1 . . 910 . . 102 TYR N . 28076 1 433 . 1 . 1 103 103 PRO C C 13 176.369 . . 1 . . 964 . . 103 PRO C . 28076 1 434 . 1 . 1 103 103 PRO CA C 13 62.272 0.038 . 1 . . 626 . . 103 PRO CA . 28076 1 435 . 1 . 1 103 103 PRO CB C 13 31.158 0.064 . 1 . . 627 . . 103 PRO CB . 28076 1 436 . 1 . 1 104 104 LEU H H 1 8.683 0.002 . 1 . . 915 . . 104 LEU H . 28076 1 437 . 1 . 1 104 104 LEU C C 13 175.664 . . 1 . . 965 . . 104 LEU C . 28076 1 438 . 1 . 1 104 104 LEU CA C 13 54.046 0.042 . 1 . . 917 . . 104 LEU CA . 28076 1 439 . 1 . 1 104 104 LEU CB C 13 40.866 0.046 . 1 . . 918 . . 104 LEU CB . 28076 1 440 . 1 . 1 104 104 LEU N N 15 129.114 0.024 . 1 . . 916 . . 104 LEU N . 28076 1 441 . 1 . 1 105 105 ASN H H 1 8.536 0.002 . 1 . . 511 . . 105 ASN H . 28076 1 442 . 1 . 1 105 105 ASN C C 13 175.415 . . 1 . . 680 . . 105 ASN C . 28076 1 443 . 1 . 1 105 105 ASN CA C 13 53.238 0.086 . 1 . . 628 . . 105 ASN CA . 28076 1 444 . 1 . 1 105 105 ASN CB C 13 38.488 0.023 . 1 . . 629 . . 105 ASN CB . 28076 1 445 . 1 . 1 105 105 ASN N N 15 126.420 0.028 . 1 . . 510 . . 105 ASN N . 28076 1 446 . 1 . 1 106 106 CYS H H 1 8.593 0.002 . 1 . . 513 . . 106 CYS H . 28076 1 447 . 1 . 1 106 106 CYS CA C 13 58.876 . . 1 . . 630 . . 106 CYS CA . 28076 1 448 . 1 . 1 106 106 CYS CB C 13 26.864 . . 1 . . 631 . . 106 CYS CB . 28076 1 449 . 1 . 1 106 106 CYS N N 15 122.700 0.023 . 1 . . 512 . . 106 CYS N . 28076 1 450 . 1 . 1 111 111 SER C C 13 174.590 . . 1 . . 681 . . 111 SER C . 28076 1 451 . 1 . 1 111 111 SER CA C 13 58.068 0.022 . 1 . . 633 . . 111 SER CA . 28076 1 452 . 1 . 1 111 111 SER CB C 13 63.463 0.02 . 1 . . 632 . . 111 SER CB . 28076 1 453 . 1 . 1 112 112 GLU H H 1 7.580 0.003 . 1 . . 5 . . 112 GLU H . 28076 1 454 . 1 . 1 112 112 GLU C C 13 178.240 . . 1 . . 682 . . 112 GLU C . 28076 1 455 . 1 . 1 112 112 GLU CA C 13 55.194 0.016 . 1 . . 403 . . 112 GLU CA . 28076 1 456 . 1 . 1 112 112 GLU CB C 13 27.144 0.024 . 1 . . 402 . . 112 GLU CB . 28076 1 457 . 1 . 1 112 112 GLU N N 15 122.521 0.02 . 1 . . 6 . . 112 GLU N . 28076 1 458 . 1 . 1 113 113 ARG H H 1 8.791 0.002 . 1 . . 79 . . 113 ARG H . 28076 1 459 . 1 . 1 113 113 ARG C C 13 175.021 . . 1 . . 683 . . 113 ARG C . 28076 1 460 . 1 . 1 113 113 ARG CA C 13 57.099 0.053 . 1 . . 400 . . 113 ARG CA . 28076 1 461 . 1 . 1 113 113 ARG CB C 13 28.646 0.024 . 1 . . 401 . . 113 ARG CB . 28076 1 462 . 1 . 1 113 113 ARG N N 15 120.672 0.018 . 1 . . 80 . . 113 ARG N . 28076 1 463 . 1 . 1 114 114 TRP H H 1 6.253 0.005 . 1 . . 3 . . 114 TRP H . 28076 1 464 . 1 . 1 114 114 TRP C C 13 176.148 . . 1 . . 684 . . 114 TRP C . 28076 1 465 . 1 . 1 114 114 TRP CA C 13 53.982 0.036 . 1 . . 399 . . 114 TRP CA . 28076 1 466 . 1 . 1 114 114 TRP CB C 13 28.740 0.077 . 1 . . 398 . . 114 TRP CB . 28076 1 467 . 1 . 1 114 114 TRP N N 15 110.125 0.033 . 1 . . 4 . . 114 TRP N . 28076 1 468 . 1 . 1 115 115 PHE H H 1 7.611 0.003 . 1 . . 75 . . 115 PHE H . 28076 1 469 . 1 . 1 115 115 PHE C C 13 175.035 . . 1 . . 685 . . 115 PHE C . 28076 1 470 . 1 . 1 115 115 PHE CA C 13 57.334 0.051 . 1 . . 404 . . 115 PHE CA . 28076 1 471 . 1 . 1 115 115 PHE CB C 13 38.723 0.015 . 1 . . 405 . . 115 PHE CB . 28076 1 472 . 1 . 1 115 115 PHE N N 15 124.135 0.024 . 1 . . 76 . . 115 PHE N . 28076 1 473 . 1 . 1 116 116 HIS H H 1 9.119 0.002 . 1 . . 129 . . 116 HIS H . 28076 1 474 . 1 . 1 116 116 HIS CA C 13 56.255 . . 1 . . 406 . . 116 HIS CA . 28076 1 475 . 1 . 1 116 116 HIS CB C 13 33.247 . . 1 . . 407 . . 116 HIS CB . 28076 1 476 . 1 . 1 116 116 HIS N N 15 126.471 0.013 . 1 . . 130 . . 116 HIS N . 28076 1 477 . 1 . 1 117 117 GLY C C 13 173.843 . . 1 . . 783 . . 117 GLY C . 28076 1 478 . 1 . 1 117 117 GLY CA C 13 47.143 . . 1 . . 634 . . 117 GLY CA . 28076 1 479 . 1 . 1 118 118 HIS H H 1 8.765 0.004 . 1 . . 179 . . 118 HIS H . 28076 1 480 . 1 . 1 118 118 HIS C C 13 172.708 . . 1 . . 686 . . 118 HIS C . 28076 1 481 . 1 . 1 118 118 HIS CA C 13 56.213 0.009 . 1 . . 361 . . 118 HIS CA . 28076 1 482 . 1 . 1 118 118 HIS CB C 13 27.245 0.011 . 1 . . 360 . . 118 HIS CB . 28076 1 483 . 1 . 1 118 118 HIS N N 15 127.705 0.021 . 1 . . 180 . . 118 HIS N . 28076 1 484 . 1 . 1 119 119 LEU H H 1 7.763 0.002 . 1 . . 181 . . 119 LEU H . 28076 1 485 . 1 . 1 119 119 LEU C C 13 174.922 . . 1 . . 687 . . 119 LEU C . 28076 1 486 . 1 . 1 119 119 LEU CA C 13 54.278 0.046 . 1 . . 358 . . 119 LEU CA . 28076 1 487 . 1 . 1 119 119 LEU CB C 13 44.251 0.043 . 1 . . 359 . . 119 LEU CB . 28076 1 488 . 1 . 1 119 119 LEU N N 15 131.156 0.023 . 1 . . 182 . . 119 LEU N . 28076 1 489 . 1 . 1 120 120 SER H H 1 8.937 0.003 . 1 . . 123 . . 120 SER H . 28076 1 490 . 1 . 1 120 120 SER C C 13 175.642 . . 1 . . 688 . . 120 SER C . 28076 1 491 . 1 . 1 120 120 SER CA C 13 57.085 0.074 . 1 . . 357 . . 120 SER CA . 28076 1 492 . 1 . 1 120 120 SER CB C 13 65.278 0.072 . 1 . . 356 . . 120 SER CB . 28076 1 493 . 1 . 1 120 120 SER N N 15 123.524 0.018 . 1 . . 124 . . 120 SER N . 28076 1 494 . 1 . 1 121 121 GLY H H 1 9.942 0.003 . 1 . . 45 . . 121 GLY H . 28076 1 495 . 1 . 1 121 121 GLY C C 13 176.253 . . 1 . . 689 . . 121 GLY C . 28076 1 496 . 1 . 1 121 121 GLY CA C 13 47.566 0.03 . 1 . . 355 . . 121 GLY CA . 28076 1 497 . 1 . 1 121 121 GLY N N 15 111.092 0.027 . 1 . . 46 . . 121 GLY N . 28076 1 498 . 1 . 1 122 122 LYS H H 1 8.239 0.003 . 1 . . 131 . . 122 LYS H . 28076 1 499 . 1 . 1 122 122 LYS C C 13 180.215 . . 1 . . 690 . . 122 LYS C . 28076 1 500 . 1 . 1 122 122 LYS CA C 13 58.276 0.048 . 1 . . 354 . . 122 LYS CA . 28076 1 501 . 1 . 1 122 122 LYS CB C 13 31.128 0.031 . 1 . . 353 . . 122 LYS CB . 28076 1 502 . 1 . 1 122 122 LYS N N 15 121.698 0.028 . 1 . . 132 . . 122 LYS N . 28076 1 503 . 1 . 1 123 123 GLU H H 1 7.798 0.004 . 1 . . 165 . . 123 GLU H . 28076 1 504 . 1 . 1 123 123 GLU C C 13 179.908 . . 1 . . 691 . . 123 GLU C . 28076 1 505 . 1 . 1 123 123 GLU CA C 13 58.689 0.028 . 1 . . 351 . . 123 GLU CA . 28076 1 506 . 1 . 1 123 123 GLU CB C 13 28.926 0.03 . 1 . . 352 . . 123 GLU CB . 28076 1 507 . 1 . 1 123 123 GLU N N 15 121.261 0.04 . 1 . . 166 . . 123 GLU N . 28076 1 508 . 1 . 1 124 124 ALA H H 1 8.709 0.003 . 1 . . 17 . . 124 ALA H . 28076 1 509 . 1 . 1 124 124 ALA C C 13 178.930 . . 1 . . 692 . . 124 ALA C . 28076 1 510 . 1 . 1 124 124 ALA CA C 13 54.678 0.03 . 1 . . 350 . . 124 ALA CA . 28076 1 511 . 1 . 1 124 124 ALA CB C 13 17.542 0.027 . 1 . . 349 . . 124 ALA CB . 28076 1 512 . 1 . 1 124 124 ALA N N 15 122.575 0.022 . 1 . . 18 . . 124 ALA N . 28076 1 513 . 1 . 1 125 125 GLU H H 1 8.501 0.003 . 1 . . 81 . . 125 GLU H . 28076 1 514 . 1 . 1 125 125 GLU C C 13 178.931 . . 1 . . 693 . . 125 GLU C . 28076 1 515 . 1 . 1 125 125 GLU CA C 13 59.527 0.047 . 1 . . 347 . . 125 GLU CA . 28076 1 516 . 1 . 1 125 125 GLU CB C 13 27.927 0.04 . 1 . . 348 . . 125 GLU CB . 28076 1 517 . 1 . 1 125 125 GLU N N 15 117.865 0.016 . 1 . . 82 . . 125 GLU N . 28076 1 518 . 1 . 1 126 126 LYS H H 1 7.818 0.003 . 1 . . 113 . . 126 LYS H . 28076 1 519 . 1 . 1 126 126 LYS C C 13 178.219 . . 1 . . 694 . . 126 LYS C . 28076 1 520 . 1 . 1 126 126 LYS CA C 13 59.535 0.074 . 1 . . 345 . . 126 LYS CA . 28076 1 521 . 1 . 1 126 126 LYS CB C 13 31.506 0.012 . 1 . . 346 . . 126 LYS CB . 28076 1 522 . 1 . 1 126 126 LYS N N 15 123.179 0.026 . 1 . . 114 . . 126 LYS N . 28076 1 523 . 1 . 1 127 127 LEU H H 1 7.777 0.002 . 1 . . 139 . . 127 LEU H . 28076 1 524 . 1 . 1 127 127 LEU C C 13 179.573 . . 1 . . 695 . . 127 LEU C . 28076 1 525 . 1 . 1 127 127 LEU CA C 13 57.788 0.043 . 1 . . 344 . . 127 LEU CA . 28076 1 526 . 1 . 1 127 127 LEU CB C 13 41.799 0.048 . 1 . . 343 . . 127 LEU CB . 28076 1 527 . 1 . 1 127 127 LEU N N 15 119.523 0.02 . 1 . . 140 . . 127 LEU N . 28076 1 528 . 1 . 1 128 128 LEU H H 1 8.345 0.002 . 1 . . 169 . . 128 LEU H . 28076 1 529 . 1 . 1 128 128 LEU C C 13 179.777 . . 1 . . 696 . . 128 LEU C . 28076 1 530 . 1 . 1 128 128 LEU CA C 13 57.404 0.055 . 1 . . 342 . . 128 LEU CA . 28076 1 531 . 1 . 1 128 128 LEU CB C 13 41.542 0.057 . 1 . . 341 . . 128 LEU CB . 28076 1 532 . 1 . 1 128 128 LEU N N 15 116.899 0.017 . 1 . . 170 . . 128 LEU N . 28076 1 533 . 1 . 1 129 129 THR H H 1 8.116 0.003 . 1 . . 141 . . 129 THR H . 28076 1 534 . 1 . 1 129 129 THR C C 13 175.148 . . 1 . . 697 . . 129 THR C . 28076 1 535 . 1 . 1 129 129 THR CA C 13 65.858 0.04 . 1 . . 340 . . 129 THR CA . 28076 1 536 . 1 . 1 129 129 THR CB C 13 68.349 0.026 . 1 . . 339 . . 129 THR CB . 28076 1 537 . 1 . 1 129 129 THR N N 15 115.952 0.02 . 1 . . 142 . . 129 THR N . 28076 1 538 . 1 . 1 130 130 GLU H H 1 8.174 0.004 . 1 . . 65 . . 130 GLU H . 28076 1 539 . 1 . 1 130 130 GLU C C 13 178.749 . . 1 . . 698 . . 130 GLU C . 28076 1 540 . 1 . 1 130 130 GLU CA C 13 58.591 0.044 . 1 . . 338 . . 130 GLU CA . 28076 1 541 . 1 . 1 130 130 GLU CB C 13 29.711 0.026 . 1 . . 337 . . 130 GLU CB . 28076 1 542 . 1 . 1 130 130 GLU N N 15 119.845 0.025 . 1 . . 66 . . 130 GLU N . 28076 1 543 . 1 . 1 131 131 LYS H H 1 8.222 0.003 . 1 . . 7 . . 131 LYS H . 28076 1 544 . 1 . 1 131 131 LYS C C 13 177.265 . . 1 . . 699 . . 131 LYS C . 28076 1 545 . 1 . 1 131 131 LYS CA C 13 55.128 0.018 . 1 . . 335 . . 131 LYS CA . 28076 1 546 . 1 . 1 131 131 LYS CB C 13 33.428 0.02 . 1 . . 336 . . 131 LYS CB . 28076 1 547 . 1 . 1 131 131 LYS N N 15 114.192 0.019 . 1 . . 8 . . 131 LYS N . 28076 1 548 . 1 . 1 132 132 GLY H H 1 7.011 0.003 . 1 . . 159 . . 132 GLY H . 28076 1 549 . 1 . 1 132 132 GLY C C 13 170.889 . . 1 . . 700 . . 132 GLY C . 28076 1 550 . 1 . 1 132 132 GLY CA C 13 43.386 0.011 . 1 . . 334 . . 132 GLY CA . 28076 1 551 . 1 . 1 132 132 GLY N N 15 107.223 0.036 . 1 . . 160 . . 132 GLY N . 28076 1 552 . 1 . 1 133 133 LYS H H 1 8.428 0.002 . 1 . . 37 . . 133 LYS H . 28076 1 553 . 1 . 1 133 133 LYS C C 13 175.370 . . 1 . . 701 . . 133 LYS C . 28076 1 554 . 1 . 1 133 133 LYS CA C 13 53.709 0.036 . 1 . . 333 . . 133 LYS CA . 28076 1 555 . 1 . 1 133 133 LYS CB C 13 34.792 0.062 . 1 . . 332 . . 133 LYS CB . 28076 1 556 . 1 . 1 133 133 LYS N N 15 116.350 0.015 . 1 . . 38 . . 133 LYS N . 28076 1 557 . 1 . 1 134 134 HIS H H 1 9.003 0.003 . 1 . . 117 . . 134 HIS H . 28076 1 558 . 1 . 1 134 134 HIS C C 13 177.728 . . 1 . . 702 . . 134 HIS C . 28076 1 559 . 1 . 1 134 134 HIS CA C 13 60.281 0.034 . 1 . . 331 . . 134 HIS CA . 28076 1 560 . 1 . 1 134 134 HIS CB C 13 29.928 0.029 . 1 . . 330 . . 134 HIS CB . 28076 1 561 . 1 . 1 134 134 HIS N N 15 121.582 0.018 . 1 . . 118 . . 134 HIS N . 28076 1 562 . 1 . 1 135 135 GLY H H 1 8.466 0.002 . 1 . . 185 . . 135 GLY H . 28076 1 563 . 1 . 1 135 135 GLY C C 13 175.662 . . 1 . . 703 . . 135 GLY C . 28076 1 564 . 1 . 1 135 135 GLY CA C 13 44.491 0.016 . 1 . . 329 . . 135 GLY CA . 28076 1 565 . 1 . 1 135 135 GLY N N 15 116.611 0.015 . 1 . . 186 . . 135 GLY N . 28076 1 566 . 1 . 1 136 136 SER H H 1 8.628 0.002 . 1 . . 151 . . 136 SER H . 28076 1 567 . 1 . 1 136 136 SER C C 13 172.862 . . 1 . . 704 . . 136 SER C . 28076 1 568 . 1 . 1 136 136 SER CA C 13 59.972 0.02 . 1 . . 327 . . 136 SER CA . 28076 1 569 . 1 . 1 136 136 SER CB C 13 62.861 0.002 . 1 . . 328 . . 136 SER CB . 28076 1 570 . 1 . 1 136 136 SER N N 15 121.257 0.027 . 1 . . 152 . . 136 SER N . 28076 1 571 . 1 . 1 137 137 PHE H H 1 7.517 0.003 . 1 . . 87 . . 137 PHE H . 28076 1 572 . 1 . 1 137 137 PHE C C 13 171.087 . . 1 . . 705 . . 137 PHE C . 28076 1 573 . 1 . 1 137 137 PHE CA C 13 54.759 0.038 . 1 . . 325 . . 137 PHE CA . 28076 1 574 . 1 . 1 137 137 PHE CB C 13 43.478 0.013 . 1 . . 326 . . 137 PHE CB . 28076 1 575 . 1 . 1 137 137 PHE N N 15 117.449 0.023 . 1 . . 88 . . 137 PHE N . 28076 1 576 . 1 . 1 138 138 LEU H H 1 9.025 0.002 . 1 . . 187 . . 138 LEU H . 28076 1 577 . 1 . 1 138 138 LEU C C 13 174.593 . . 1 . . 706 . . 138 LEU C . 28076 1 578 . 1 . 1 138 138 LEU CA C 13 53.669 0.02 . 1 . . 388 . . 138 LEU CA . 28076 1 579 . 1 . 1 138 138 LEU CB C 13 43.900 0.041 . 1 . . 389 . . 138 LEU CB . 28076 1 580 . 1 . 1 138 138 LEU N N 15 115.857 0.021 . 1 . . 188 . . 138 LEU N . 28076 1 581 . 1 . 1 139 139 VAL H H 1 9.293 0.002 . 1 . . 1 . . 139 VAL H . 28076 1 582 . 1 . 1 139 139 VAL C C 13 173.280 . . 1 . . 707 . . 139 VAL C . 28076 1 583 . 1 . 1 139 139 VAL CA C 13 60.009 0.017 . 1 . . 390 . . 139 VAL CA . 28076 1 584 . 1 . 1 139 139 VAL CB C 13 33.715 0.056 . 1 . . 391 . . 139 VAL CB . 28076 1 585 . 1 . 1 139 139 VAL N N 15 120.426 0.018 . 1 . . 2 . . 139 VAL N . 28076 1 586 . 1 . 1 140 140 ARG H H 1 9.489 0.003 . 1 . . 49 . . 140 ARG H . 28076 1 587 . 1 . 1 140 140 ARG C C 13 174.691 . . 1 . . 708 . . 140 ARG C . 28076 1 588 . 1 . 1 140 140 ARG CA C 13 52.530 0.021 . 1 . . 393 . . 140 ARG CA . 28076 1 589 . 1 . 1 140 140 ARG CB C 13 33.633 0.045 . 1 . . 392 . . 140 ARG CB . 28076 1 590 . 1 . 1 140 140 ARG N N 15 124.248 0.019 . 1 . . 50 . . 140 ARG N . 28076 1 591 . 1 . 1 141 141 GLU H H 1 8.639 0.003 . 1 . . 35 . . 141 GLU H . 28076 1 592 . 1 . 1 141 141 GLU C C 13 176.839 . . 1 . . 709 . . 141 GLU C . 28076 1 593 . 1 . 1 141 141 GLU CA C 13 56.839 0.044 . 1 . . 395 . . 141 GLU CA . 28076 1 594 . 1 . 1 141 141 GLU CB C 13 29.726 0.035 . 1 . . 394 . . 141 GLU CB . 28076 1 595 . 1 . 1 141 141 GLU N N 15 120.835 0.022 . 1 . . 36 . . 141 GLU N . 28076 1 596 . 1 . 1 142 142 SER H H 1 7.710 0.003 . 1 . . 77 . . 142 SER H . 28076 1 597 . 1 . 1 142 142 SER C C 13 176.443 . . 1 . . 710 . . 142 SER C . 28076 1 598 . 1 . 1 142 142 SER CA C 13 57.180 0.027 . 1 . . 396 . . 142 SER CA . 28076 1 599 . 1 . 1 142 142 SER CB C 13 62.681 0.005 . 1 . . 397 . . 142 SER CB . 28076 1 600 . 1 . 1 142 142 SER N N 15 115.802 0.02 . 1 . . 78 . . 142 SER N . 28076 1 601 . 1 . 1 143 143 GLN H H 1 10.145 0.002 . 1 . . 31 . . 143 GLN H . 28076 1 602 . 1 . 1 143 143 GLN CB C 13 27.859 . . 1 . . 966 . . 143 GLN CB . 28076 1 603 . 1 . 1 143 143 GLN N N 15 129.314 0.028 . 1 . . 32 . . 143 GLN N . 28076 1 604 . 1 . 1 146 146 PRO C C 13 177.857 . . 1 . . 711 . . 146 PRO C . 28076 1 605 . 1 . 1 146 146 PRO CA C 13 63.848 0.038 . 1 . . 384 . . 146 PRO CA . 28076 1 606 . 1 . 1 146 146 PRO CB C 13 30.589 0.006 . 1 . . 385 . . 146 PRO CB . 28076 1 607 . 1 . 1 147 147 GLY H H 1 8.760 0.002 . 1 . . 9 . . 147 GLY H . 28076 1 608 . 1 . 1 147 147 GLY C C 13 173.098 . . 1 . . 712 . . 147 GLY C . 28076 1 609 . 1 . 1 147 147 GLY CA C 13 44.796 0.031 . 1 . . 324 . . 147 GLY CA . 28076 1 610 . 1 . 1 147 147 GLY N N 15 116.388 0.012 . 1 . . 10 . . 147 GLY N . 28076 1 611 . 1 . 1 148 148 ASP H H 1 7.908 0.003 . 1 . . 85 . . 148 ASP H . 28076 1 612 . 1 . 1 148 148 ASP C C 13 176.483 . . 1 . . 713 . . 148 ASP C . 28076 1 613 . 1 . 1 148 148 ASP CA C 13 53.169 0.057 . 1 . . 323 . . 148 ASP CA . 28076 1 614 . 1 . 1 148 148 ASP CB C 13 41.416 0.017 . 1 . . 322 . . 148 ASP CB . 28076 1 615 . 1 . 1 148 148 ASP N N 15 119.536 0.015 . 1 . . 86 . . 148 ASP N . 28076 1 616 . 1 . 1 149 149 PHE H H 1 9.087 0.003 . 1 . . 47 . . 149 PHE H . 28076 1 617 . 1 . 1 149 149 PHE C C 13 173.078 . . 1 . . 714 . . 149 PHE C . 28076 1 618 . 1 . 1 149 149 PHE CA C 13 56.781 0.039 . 1 . . 221 . . 149 PHE CA . 28076 1 619 . 1 . 1 149 149 PHE CB C 13 42.894 0.018 . 1 . . 220 . . 149 PHE CB . 28076 1 620 . 1 . 1 149 149 PHE N N 15 118.477 0.023 . 1 . . 48 . . 149 PHE N . 28076 1 621 . 1 . 1 150 150 VAL H H 1 9.504 0.003 . 1 . . 105 . . 150 VAL H . 28076 1 622 . 1 . 1 150 150 VAL C C 13 174.792 . . 1 . . 715 . . 150 VAL C . 28076 1 623 . 1 . 1 150 150 VAL CA C 13 60.887 0.052 . 1 . . 218 . . 150 VAL CA . 28076 1 624 . 1 . 1 150 150 VAL CB C 13 36.577 0.017 . 1 . . 219 . . 150 VAL CB . 28076 1 625 . 1 . 1 150 150 VAL N N 15 118.484 0.023 . 1 . . 106 . . 150 VAL N . 28076 1 626 . 1 . 1 151 151 LEU H H 1 9.388 0.002 . 1 . . 103 . . 151 LEU H . 28076 1 627 . 1 . 1 151 151 LEU C C 13 174.893 . . 1 . . 716 . . 151 LEU C . 28076 1 628 . 1 . 1 151 151 LEU CA C 13 53.175 0.041 . 1 . . 320 . . 151 LEU CA . 28076 1 629 . 1 . 1 151 151 LEU CB C 13 43.733 0.053 . 1 . . 321 . . 151 LEU CB . 28076 1 630 . 1 . 1 151 151 LEU N N 15 129.616 0.024 . 1 . . 104 . . 151 LEU N . 28076 1 631 . 1 . 1 152 152 SER H H 1 9.110 0.002 . 1 . . 109 . . 152 SER H . 28076 1 632 . 1 . 1 152 152 SER C C 13 172.707 . . 1 . . 717 . . 152 SER C . 28076 1 633 . 1 . 1 152 152 SER CA C 13 58.742 0.037 . 1 . . 318 . . 152 SER CA . 28076 1 634 . 1 . 1 152 152 SER CB C 13 64.206 0.008 . 1 . . 319 . . 152 SER CB . 28076 1 635 . 1 . 1 152 152 SER N N 15 126.190 0.034 . 1 . . 110 . . 152 SER N . 28076 1 636 . 1 . 1 153 153 VAL H H 1 8.855 0.002 . 1 . . 175 . . 153 VAL H . 28076 1 637 . 1 . 1 153 153 VAL C C 13 174.456 . . 1 . . 718 . . 153 VAL C . 28076 1 638 . 1 . 1 153 153 VAL CA C 13 59.307 0.046 . 1 . . 317 . . 153 VAL CA . 28076 1 639 . 1 . 1 153 153 VAL CB C 13 35.156 0.021 . 1 . . 316 . . 153 VAL CB . 28076 1 640 . 1 . 1 153 153 VAL N N 15 123.224 0.061 . 1 . . 176 . . 153 VAL N . 28076 1 641 . 1 . 1 154 154 ARG H H 1 9.009 0.002 . 1 . . 145 . . 154 ARG H . 28076 1 642 . 1 . 1 154 154 ARG C C 13 175.234 . . 1 . . 719 . . 154 ARG C . 28076 1 643 . 1 . 1 154 154 ARG CA C 13 54.565 0.038 . 1 . . 314 . . 154 ARG CA . 28076 1 644 . 1 . 1 154 154 ARG CB C 13 30.746 0.02 . 1 . . 315 . . 154 ARG CB . 28076 1 645 . 1 . 1 154 154 ARG N N 15 129.214 0.018 . 1 . . 146 . . 154 ARG N . 28076 1 646 . 1 . 1 155 155 THR H H 1 8.800 0.003 . 1 . . 11 . . 155 THR H . 28076 1 647 . 1 . 1 155 155 THR C C 13 174.709 . . 1 . . 720 . . 155 THR C . 28076 1 648 . 1 . 1 155 155 THR CA C 13 60.631 0.049 . 1 . . 313 . . 155 THR CA . 28076 1 649 . 1 . 1 155 155 THR CB C 13 70.077 0.059 . 1 . . 312 . . 155 THR CB . 28076 1 650 . 1 . 1 155 155 THR N N 15 122.567 0.021 . 1 . . 12 . . 155 THR N . 28076 1 651 . 1 . 1 156 156 GLY H H 1 9.834 0.005 . 1 . . 135 . . 156 GLY H . 28076 1 652 . 1 . 1 156 156 GLY C C 13 173.153 . . 1 . . 721 . . 156 GLY C . 28076 1 653 . 1 . 1 156 156 GLY CA C 13 44.667 0.021 . 1 . . 311 . . 156 GLY CA . 28076 1 654 . 1 . 1 156 156 GLY N N 15 113.163 0.029 . 1 . . 136 . . 156 GLY N . 28076 1 655 . 1 . 1 157 157 ASP H H 1 8.322 0.003 . 1 . . 163 . . 157 ASP H . 28076 1 656 . 1 . 1 157 157 ASP C C 13 176.120 . . 1 . . 722 . . 157 ASP C . 28076 1 657 . 1 . 1 157 157 ASP CA C 13 53.650 0.025 . 1 . . 310 . . 157 ASP CA . 28076 1 658 . 1 . 1 157 157 ASP CB C 13 41.711 0.002 . 1 . . 309 . . 157 ASP CB . 28076 1 659 . 1 . 1 157 157 ASP N N 15 121.556 0.027 . 1 . . 164 . . 157 ASP N . 28076 1 660 . 1 . 1 158 158 ASP H H 1 8.464 0.003 . 1 . . 137 . . 158 ASP H . 28076 1 661 . 1 . 1 158 158 ASP C C 13 176.535 . . 1 . . 723 . . 158 ASP C . 28076 1 662 . 1 . 1 158 158 ASP CA C 13 54.618 0.039 . 1 . . 308 . . 158 ASP CA . 28076 1 663 . 1 . 1 158 158 ASP CB C 13 40.478 0.023 . 1 . . 307 . . 158 ASP CB . 28076 1 664 . 1 . 1 158 158 ASP N N 15 121.350 0.024 . 1 . . 138 . . 158 ASP N . 28076 1 665 . 1 . 1 159 159 LYS H H 1 8.268 0.002 . 1 . . 57 . . 159 LYS H . 28076 1 666 . 1 . 1 159 159 LYS C C 13 177.228 . . 1 . . 724 . . 159 LYS C . 28076 1 667 . 1 . 1 159 159 LYS CA C 13 55.968 0.036 . 1 . . 237 . . 159 LYS CA . 28076 1 668 . 1 . 1 159 159 LYS CB C 13 31.728 0.004 . 1 . . 238 . . 159 LYS CB . 28076 1 669 . 1 . 1 159 159 LYS N N 15 120.807 0.018 . 1 . . 58 . . 159 LYS N . 28076 1 670 . 1 . 1 160 160 GLY H H 1 8.185 0.002 . 1 . . 153 . . 160 GLY H . 28076 1 671 . 1 . 1 160 160 GLY C C 13 174.451 . . 1 . . 725 . . 160 GLY C . 28076 1 672 . 1 . 1 160 160 GLY CA C 13 45.151 0.038 . 1 . . 306 . . 160 GLY CA . 28076 1 673 . 1 . 1 160 160 GLY N N 15 109.846 0.018 . 1 . . 154 . . 160 GLY N . 28076 1 674 . 1 . 1 161 161 GLU H H 1 8.387 0.002 . 1 . . 155 . . 161 GLU H . 28076 1 675 . 1 . 1 161 161 GLU C C 13 176.886 . . 1 . . 726 . . 161 GLU C . 28076 1 676 . 1 . 1 161 161 GLU CA C 13 56.453 0.024 . 1 . . 305 . . 161 GLU CA . 28076 1 677 . 1 . 1 161 161 GLU CB C 13 29.328 0.02 . 1 . . 304 . . 161 GLU CB . 28076 1 678 . 1 . 1 161 161 GLU N N 15 121.251 0.021 . 1 . . 156 . . 161 GLU N . 28076 1 679 . 1 . 1 162 162 SER H H 1 8.284 0.002 . 1 . . 93 . . 162 SER H . 28076 1 680 . 1 . 1 162 162 SER CA C 13 58.117 . . 1 . . 636 . . 162 SER CA . 28076 1 681 . 1 . 1 162 162 SER CB C 13 63.786 . . 1 . . 635 . . 162 SER CB . 28076 1 682 . 1 . 1 162 162 SER N N 15 116.201 0.017 . 1 . . 94 . . 162 SER N . 28076 1 683 . 1 . 1 163 163 ASN C C 13 175.141 . . 1 . . 727 . . 163 ASN C . 28076 1 684 . 1 . 1 163 163 ASN CA C 13 53.391 . . 1 . . 637 . . 163 ASN CA . 28076 1 685 . 1 . 1 163 163 ASN CB C 13 38.205 . . 1 . . 638 . . 163 ASN CB . 28076 1 686 . 1 . 1 164 164 ASP H H 1 8.177 0.002 . 1 . . 206 . . 164 ASP H . 28076 1 687 . 1 . 1 164 164 ASP C C 13 176.786 . . 1 . . 728 . . 164 ASP C . 28076 1 688 . 1 . 1 164 164 ASP CA C 13 54.143 0.04 . 1 . . 302 . . 164 ASP CA . 28076 1 689 . 1 . 1 164 164 ASP CB C 13 40.451 0.027 . 1 . . 303 . . 164 ASP CB . 28076 1 690 . 1 . 1 164 164 ASP N N 15 119.842 0.035 . 1 . . 205 . . 164 ASP N . 28076 1 691 . 1 . 1 165 165 GLY H H 1 8.175 0.003 . 1 . . 19 . . 165 GLY H . 28076 1 692 . 1 . 1 165 165 GLY C C 13 174.217 . . 1 . . 729 . . 165 GLY C . 28076 1 693 . 1 . 1 165 165 GLY CA C 13 45.191 0.035 . 1 . . 301 . . 165 GLY CA . 28076 1 694 . 1 . 1 165 165 GLY N N 15 109.171 0.017 . 1 . . 20 . . 165 GLY N . 28076 1 695 . 1 . 1 166 166 LYS H H 1 7.939 0.002 . 1 . . 173 . . 166 LYS H . 28076 1 696 . 1 . 1 166 166 LYS C C 13 176.630 . . 1 . . 730 . . 166 LYS C . 28076 1 697 . 1 . 1 166 166 LYS CA C 13 55.659 0.06 . 1 . . 300 . . 166 LYS CA . 28076 1 698 . 1 . 1 166 166 LYS CB C 13 32.354 0.0 . 1 . . 299 . . 166 LYS CB . 28076 1 699 . 1 . 1 166 166 LYS N N 15 121.151 0.019 . 1 . . 174 . . 166 LYS N . 28076 1 700 . 1 . 1 167 167 SER H H 1 8.226 0.003 . 1 . . 107 . . 167 SER H . 28076 1 701 . 1 . 1 167 167 SER C C 13 173.995 . . 1 . . 731 . . 167 SER C . 28076 1 702 . 1 . 1 167 167 SER CA C 13 57.989 0.058 . 1 . . 298 . . 167 SER CA . 28076 1 703 . 1 . 1 167 167 SER CB C 13 63.887 0.004 . 1 . . 297 . . 167 SER CB . 28076 1 704 . 1 . 1 167 167 SER N N 15 117.859 0.013 . 1 . . 108 . . 167 SER N . 28076 1 705 . 1 . 1 168 168 LYS H H 1 8.611 0.002 . 1 . . 97 . . 168 LYS H . 28076 1 706 . 1 . 1 168 168 LYS C C 13 174.923 . . 1 . . 732 . . 168 LYS C . 28076 1 707 . 1 . 1 168 168 LYS CA C 13 55.617 0.046 . 1 . . 295 . . 168 LYS CA . 28076 1 708 . 1 . 1 168 168 LYS CB C 13 33.686 0.03 . 1 . . 296 . . 168 LYS CB . 28076 1 709 . 1 . 1 168 168 LYS N N 15 123.808 0.018 . 1 . . 98 . . 168 LYS N . 28076 1 710 . 1 . 1 169 169 VAL H H 1 8.198 0.002 . 1 . . 143 . . 169 VAL H . 28076 1 711 . 1 . 1 169 169 VAL C C 13 174.172 . . 1 . . 733 . . 169 VAL C . 28076 1 712 . 1 . 1 169 169 VAL CA C 13 60.271 0.031 . 1 . . 293 . . 169 VAL CA . 28076 1 713 . 1 . 1 169 169 VAL CB C 13 33.470 0.064 . 1 . . 294 . . 169 VAL CB . 28076 1 714 . 1 . 1 169 169 VAL N N 15 122.950 0.021 . 1 . . 144 . . 169 VAL N . 28076 1 715 . 1 . 1 170 170 THR H H 1 8.756 0.003 . 1 . . 204 . . 170 THR H . 28076 1 716 . 1 . 1 170 170 THR C C 13 171.679 . . 1 . . 734 . . 170 THR C . 28076 1 717 . 1 . 1 170 170 THR CA C 13 61.477 0.048 . 1 . . 387 . . 170 THR CA . 28076 1 718 . 1 . 1 170 170 THR CB C 13 69.578 0.058 . 1 . . 386 . . 170 THR CB . 28076 1 719 . 1 . 1 170 170 THR N N 15 125.379 0.031 . 1 . . 203 . . 170 THR N . 28076 1 720 . 1 . 1 171 171 HIS H H 1 9.007 0.003 . 1 . . 147 . . 171 HIS H . 28076 1 721 . 1 . 1 171 171 HIS C C 13 174.079 . . 1 . . 735 . . 171 HIS C . 28076 1 722 . 1 . 1 171 171 HIS CA C 13 54.335 0.029 . 1 . . 239 . . 171 HIS CA . 28076 1 723 . 1 . 1 171 171 HIS CB C 13 33.164 0.017 . 1 . . 240 . . 171 HIS CB . 28076 1 724 . 1 . 1 171 171 HIS N N 15 126.310 0.018 . 1 . . 148 . . 171 HIS N . 28076 1 725 . 1 . 1 172 172 VAL H H 1 9.516 0.002 . 1 . . 39 . . 172 VAL H . 28076 1 726 . 1 . 1 172 172 VAL C C 13 175.009 . . 1 . . 736 . . 172 VAL C . 28076 1 727 . 1 . 1 172 172 VAL CA C 13 60.849 0.056 . 1 . . 227 . . 172 VAL CA . 28076 1 728 . 1 . 1 172 172 VAL CB C 13 34.104 0.019 . 1 . . 226 . . 172 VAL CB . 28076 1 729 . 1 . 1 172 172 VAL N N 15 125.268 0.015 . 1 . . 40 . . 172 VAL N . 28076 1 730 . 1 . 1 173 173 MET H H 1 9.329 0.002 . 1 . . 197 . . 173 MET H . 28076 1 731 . 1 . 1 173 173 MET C C 13 175.074 . . 1 . . 737 . . 173 MET C . 28076 1 732 . 1 . 1 173 173 MET CA C 13 55.774 0.036 . 1 . . 229 . . 173 MET CA . 28076 1 733 . 1 . 1 173 173 MET CB C 13 31.032 0.073 . 1 . . 228 . . 173 MET CB . 28076 1 734 . 1 . 1 173 173 MET N N 15 129.132 0.028 . 1 . . 198 . . 173 MET N . 28076 1 735 . 1 . 1 174 174 ILE H H 1 9.264 0.002 . 1 . . 33 . . 174 ILE H . 28076 1 736 . 1 . 1 174 174 ILE C C 13 175.882 . . 1 . . 738 . . 174 ILE C . 28076 1 737 . 1 . 1 174 174 ILE CA C 13 59.183 0.061 . 1 . . 231 . . 174 ILE CA . 28076 1 738 . 1 . 1 174 174 ILE CB C 13 38.831 0.057 . 1 . . 230 . . 174 ILE CB . 28076 1 739 . 1 . 1 174 174 ILE N N 15 127.906 0.033 . 1 . . 34 . . 174 ILE N . 28076 1 740 . 1 . 1 175 175 ARG H H 1 8.542 0.002 . 1 . . 111 . . 175 ARG H . 28076 1 741 . 1 . 1 175 175 ARG C C 13 175.933 . . 1 . . 739 . . 175 ARG C . 28076 1 742 . 1 . 1 175 175 ARG CA C 13 55.360 0.062 . 1 . . 232 . . 175 ARG CA . 28076 1 743 . 1 . 1 175 175 ARG CB C 13 30.436 0.004 . 1 . . 233 . . 175 ARG CB . 28076 1 744 . 1 . 1 175 175 ARG N N 15 127.109 0.019 . 1 . . 112 . . 175 ARG N . 28076 1 745 . 1 . 1 176 176 CYS H H 1 8.694 0.002 . 1 . . 59 . . 176 CYS H . 28076 1 746 . 1 . 1 176 176 CYS C C 13 174.693 . . 1 . . 740 . . 176 CYS C . 28076 1 747 . 1 . 1 176 176 CYS CA C 13 56.910 0.05 . 1 . . 235 . . 176 CYS CA . 28076 1 748 . 1 . 1 176 176 CYS CB C 13 27.614 0.069 . 1 . . 234 . . 176 CYS CB . 28076 1 749 . 1 . 1 176 176 CYS N N 15 125.232 0.019 . 1 . . 60 . . 176 CYS N . 28076 1 750 . 1 . 1 177 177 GLN H H 1 8.544 0.003 . 1 . . 69 . . 177 GLN H . 28076 1 751 . 1 . 1 177 177 GLN C C 13 175.198 . . 1 . . 741 . . 177 GLN C . 28076 1 752 . 1 . 1 177 177 GLN CA C 13 54.622 0.044 . 1 . . 236 . . 177 GLN CA . 28076 1 753 . 1 . 1 177 177 GLN CB C 13 30.632 0.06 . 1 . . 241 . . 177 GLN CB . 28076 1 754 . 1 . 1 177 177 GLN N N 15 127.803 0.016 . 1 . . 70 . . 177 GLN N . 28076 1 755 . 1 . 1 178 178 GLU H H 1 9.233 0.002 . 1 . . 15 . . 178 GLU H . 28076 1 756 . 1 . 1 178 178 GLU C C 13 174.960 . . 1 . . 742 . . 178 GLU C . 28076 1 757 . 1 . 1 178 178 GLU CA C 13 56.952 0.076 . 1 . . 243 . . 178 GLU CA . 28076 1 758 . 1 . 1 178 178 GLU CB C 13 26.753 0.019 . 1 . . 242 . . 178 GLU CB . 28076 1 759 . 1 . 1 178 178 GLU N N 15 125.493 0.032 . 1 . . 16 . . 178 GLU N . 28076 1 760 . 1 . 1 179 179 LEU H H 1 8.257 0.003 . 1 . . 121 . . 179 LEU H . 28076 1 761 . 1 . 1 179 179 LEU C C 13 175.393 . . 1 . . 743 . . 179 LEU C . 28076 1 762 . 1 . 1 179 179 LEU CA C 13 56.106 0.015 . 1 . . 245 . . 179 LEU CA . 28076 1 763 . 1 . 1 179 179 LEU CB C 13 38.371 0.034 . 1 . . 244 . . 179 LEU CB . 28076 1 764 . 1 . 1 179 179 LEU N N 15 109.896 0.022 . 1 . . 122 . . 179 LEU N . 28076 1 765 . 1 . 1 180 180 LYS H H 1 7.465 0.003 . 1 . . 101 . . 180 LYS H . 28076 1 766 . 1 . 1 180 180 LYS C C 13 175.919 . . 1 . . 744 . . 180 LYS C . 28076 1 767 . 1 . 1 180 180 LYS CA C 13 53.611 0.043 . 1 . . 246 . . 180 LYS CA . 28076 1 768 . 1 . 1 180 180 LYS CB C 13 35.389 0.041 . 1 . . 247 . . 180 LYS CB . 28076 1 769 . 1 . 1 180 180 LYS N N 15 118.743 0.023 . 1 . . 102 . . 180 LYS N . 28076 1 770 . 1 . 1 181 181 TYR H H 1 9.254 0.001 . 1 . . 61 . . 181 TYR H . 28076 1 771 . 1 . 1 181 181 TYR C C 13 176.091 . . 1 . . 745 . . 181 TYR C . 28076 1 772 . 1 . 1 181 181 TYR CA C 13 56.453 0.027 . 1 . . 248 . . 181 TYR CA . 28076 1 773 . 1 . 1 181 181 TYR CB C 13 41.486 0.022 . 1 . . 249 . . 181 TYR CB . 28076 1 774 . 1 . 1 181 181 TYR N N 15 119.840 0.025 . 1 . . 62 . . 181 TYR N . 28076 1 775 . 1 . 1 182 182 ASP H H 1 8.973 0.003 . 1 . . 83 . . 182 ASP H . 28076 1 776 . 1 . 1 182 182 ASP C C 13 174.983 . . 1 . . 746 . . 182 ASP C . 28076 1 777 . 1 . 1 182 182 ASP CA C 13 53.744 0.068 . 1 . . 251 . . 182 ASP CA . 28076 1 778 . 1 . 1 182 182 ASP CB C 13 44.018 0.043 . 1 . . 250 . . 182 ASP CB . 28076 1 779 . 1 . 1 182 182 ASP N N 15 119.646 0.038 . 1 . . 84 . . 182 ASP N . 28076 1 780 . 1 . 1 183 183 VAL H H 1 7.797 0.008 . 1 . . 193 . . 183 VAL H . 28076 1 781 . 1 . 1 183 183 VAL C C 13 176.244 . . 1 . . 747 . . 183 VAL C . 28076 1 782 . 1 . 1 183 183 VAL CA C 13 59.728 0.04 . 1 . . 253 . . 183 VAL CA . 28076 1 783 . 1 . 1 183 183 VAL CB C 13 29.371 0.04 . 1 . . 252 . . 183 VAL CB . 28076 1 784 . 1 . 1 183 183 VAL N N 15 110.495 0.029 . 1 . . 194 . . 183 VAL N . 28076 1 785 . 1 . 1 184 184 GLY H H 1 9.008 0.002 . 1 . . 71 . . 184 GLY H . 28076 1 786 . 1 . 1 184 184 GLY C C 13 173.637 . . 1 . . 748 . . 184 GLY C . 28076 1 787 . 1 . 1 184 184 GLY CA C 13 44.790 0.024 . 1 . . 254 . . 184 GLY CA . 28076 1 788 . 1 . 1 184 184 GLY N N 15 110.880 0.031 . 1 . . 72 . . 184 GLY N . 28076 1 789 . 1 . 1 185 185 GLY H H 1 7.421 0.003 . 1 . . 89 . . 185 GLY H . 28076 1 790 . 1 . 1 185 185 GLY C C 13 172.483 . . 1 . . 749 . . 185 GLY C . 28076 1 791 . 1 . 1 185 185 GLY CA C 13 43.203 0.03 . 1 . . 255 . . 185 GLY CA . 28076 1 792 . 1 . 1 185 185 GLY N N 15 107.586 0.025 . 1 . . 90 . . 185 GLY N . 28076 1 793 . 1 . 1 186 186 GLY H H 1 8.112 0.002 . 1 . . 133 . . 186 GLY H . 28076 1 794 . 1 . 1 186 186 GLY C C 13 173.720 . . 1 . . 750 . . 186 GLY C . 28076 1 795 . 1 . 1 186 186 GLY CA C 13 44.456 0.035 . 1 . . 256 . . 186 GLY CA . 28076 1 796 . 1 . 1 186 186 GLY N N 15 108.458 0.023 . 1 . . 134 . . 186 GLY N . 28076 1 797 . 1 . 1 187 187 GLU H H 1 8.288 0.003 . 1 . . 171 . . 187 GLU H . 28076 1 798 . 1 . 1 187 187 GLU C C 13 174.183 . . 1 . . 751 . . 187 GLU C . 28076 1 799 . 1 . 1 187 187 GLU CA C 13 56.150 0.041 . 1 . . 258 . . 187 GLU CA . 28076 1 800 . 1 . 1 187 187 GLU CB C 13 29.199 0.02 . 1 . . 257 . . 187 GLU CB . 28076 1 801 . 1 . 1 187 187 GLU N N 15 122.840 0.018 . 1 . . 172 . . 187 GLU N . 28076 1 802 . 1 . 1 188 188 ARG H H 1 7.854 0.003 . 1 . . 73 . . 188 ARG H . 28076 1 803 . 1 . 1 188 188 ARG C C 13 176.430 . . 1 . . 752 . . 188 ARG C . 28076 1 804 . 1 . 1 188 188 ARG CA C 13 53.960 0.042 . 1 . . 259 . . 188 ARG CA . 28076 1 805 . 1 . 1 188 188 ARG CB C 13 31.435 0.008 . 1 . . 260 . . 188 ARG CB . 28076 1 806 . 1 . 1 188 188 ARG N N 15 119.798 0.019 . 1 . . 74 . . 188 ARG N . 28076 1 807 . 1 . 1 189 189 PHE H H 1 9.390 0.002 . 1 . . 25 . . 189 PHE H . 28076 1 808 . 1 . 1 189 189 PHE C C 13 176.335 . . 1 . . 753 . . 189 PHE C . 28076 1 809 . 1 . 1 189 189 PHE CA C 13 57.349 0.028 . 1 . . 261 . . 189 PHE CA . 28076 1 810 . 1 . 1 189 189 PHE CB C 13 43.073 0.029 . 1 . . 262 . . 189 PHE CB . 28076 1 811 . 1 . 1 189 189 PHE N N 15 120.847 0.019 . 1 . . 26 . . 189 PHE N . 28076 1 812 . 1 . 1 190 190 ASP H H 1 9.931 0.002 . 1 . . 13 . . 190 ASP H . 28076 1 813 . 1 . 1 190 190 ASP C C 13 175.410 . . 1 . . 754 . . 190 ASP C . 28076 1 814 . 1 . 1 190 190 ASP CA C 13 55.696 0.061 . 1 . . 264 . . 190 ASP CA . 28076 1 815 . 1 . 1 190 190 ASP CB C 13 41.209 0.042 . 1 . . 263 . . 190 ASP CB . 28076 1 816 . 1 . 1 190 190 ASP N N 15 120.901 0.019 . 1 . . 14 . . 190 ASP N . 28076 1 817 . 1 . 1 191 191 SER H H 1 7.497 0.003 . 1 . . 55 . . 191 SER H . 28076 1 818 . 1 . 1 191 191 SER C C 13 173.926 . . 1 . . 755 . . 191 SER C . 28076 1 819 . 1 . 1 191 191 SER CA C 13 56.165 0.044 . 1 . . 265 . . 191 SER CA . 28076 1 820 . 1 . 1 191 191 SER CB C 13 66.130 . . 1 . . 266 . . 191 SER CB . 28076 1 821 . 1 . 1 191 191 SER N N 15 109.414 0.035 . 1 . . 56 . . 191 SER N . 28076 1 822 . 1 . 1 192 192 LEU H H 1 8.636 0.003 . 1 . . 125 . . 192 LEU H . 28076 1 823 . 1 . 1 192 192 LEU C C 13 178.375 . . 1 . . 756 . . 192 LEU C . 28076 1 824 . 1 . 1 192 192 LEU CA C 13 56.780 0.048 . 1 . . 268 . . 192 LEU CA . 28076 1 825 . 1 . 1 192 192 LEU CB C 13 41.242 0.0 . 1 . . 267 . . 192 LEU CB . 28076 1 826 . 1 . 1 192 192 LEU N N 15 122.987 0.016 . 1 . . 126 . . 192 LEU N . 28076 1 827 . 1 . 1 193 193 THR H H 1 7.943 0.003 . 1 . . 29 . . 193 THR H . 28076 1 828 . 1 . 1 193 193 THR C C 13 175.480 . . 1 . . 757 . . 193 THR C . 28076 1 829 . 1 . 1 193 193 THR CA C 13 66.761 0.078 . 1 . . 270 . . 193 THR CA . 28076 1 830 . 1 . 1 193 193 THR CB C 13 68.202 0.046 . 1 . . 269 . . 193 THR CB . 28076 1 831 . 1 . 1 193 193 THR N N 15 115.255 0.026 . 1 . . 30 . . 193 THR N . 28076 1 832 . 1 . 1 194 194 ASP H H 1 7.657 0.002 . 1 . . 119 . . 194 ASP H . 28076 1 833 . 1 . 1 194 194 ASP C C 13 177.993 . . 1 . . 758 . . 194 ASP C . 28076 1 834 . 1 . 1 194 194 ASP CA C 13 56.904 0.075 . 1 . . 271 . . 194 ASP CA . 28076 1 835 . 1 . 1 194 194 ASP CB C 13 39.921 0.06 . 1 . . 272 . . 194 ASP CB . 28076 1 836 . 1 . 1 194 194 ASP N N 15 121.500 0.022 . 1 . . 120 . . 194 ASP N . 28076 1 837 . 1 . 1 195 195 LEU H H 1 6.942 0.004 . 1 . . 51 . . 195 LEU H . 28076 1 838 . 1 . 1 195 195 LEU C C 13 177.440 . . 1 . . 759 . . 195 LEU C . 28076 1 839 . 1 . 1 195 195 LEU CA C 13 58.519 0.071 . 1 . . 274 . . 195 LEU CA . 28076 1 840 . 1 . 1 195 195 LEU CB C 13 41.022 0.014 . 1 . . 273 . . 195 LEU CB . 28076 1 841 . 1 . 1 195 195 LEU N N 15 123.072 0.029 . 1 . . 52 . . 195 LEU N . 28076 1 842 . 1 . 1 196 196 VAL H H 1 8.002 0.002 . 1 . . 23 . . 196 VAL H . 28076 1 843 . 1 . 1 196 196 VAL C C 13 177.231 . . 1 . . 760 . . 196 VAL C . 28076 1 844 . 1 . 1 196 196 VAL CA C 13 66.901 0.042 . 1 . . 276 . . 196 VAL CA . 28076 1 845 . 1 . 1 196 196 VAL CB C 13 30.487 0.047 . 1 . . 275 . . 196 VAL CB . 28076 1 846 . 1 . 1 196 196 VAL N N 15 120.922 0.026 . 1 . . 24 . . 196 VAL N . 28076 1 847 . 1 . 1 197 197 GLU H H 1 8.161 0.003 . 1 . . 183 . . 197 GLU H . 28076 1 848 . 1 . 1 197 197 GLU C C 13 179.757 . . 1 . . 761 . . 197 GLU C . 28076 1 849 . 1 . 1 197 197 GLU CA C 13 58.671 0.038 . 1 . . 277 . . 197 GLU CA . 28076 1 850 . 1 . 1 197 197 GLU CB C 13 28.276 0.028 . 1 . . 278 . . 197 GLU CB . 28076 1 851 . 1 . 1 197 197 GLU N N 15 116.666 0.022 . 1 . . 184 . . 197 GLU N . 28076 1 852 . 1 . 1 198 198 HIS H H 1 7.629 0.003 . 1 . . 67 . . 198 HIS H . 28076 1 853 . 1 . 1 198 198 HIS C C 13 178.741 . . 1 . . 762 . . 198 HIS C . 28076 1 854 . 1 . 1 198 198 HIS CA C 13 60.321 0.02 . 1 . . 279 . . 198 HIS CA . 28076 1 855 . 1 . 1 198 198 HIS CB C 13 30.405 0.024 . 1 . . 280 . . 198 HIS CB . 28076 1 856 . 1 . 1 198 198 HIS N N 15 119.227 0.024 . 1 . . 68 . . 198 HIS N . 28076 1 857 . 1 . 1 199 199 TYR H H 1 7.838 0.004 . 1 . . 63 . . 199 TYR H . 28076 1 858 . 1 . 1 199 199 TYR CA C 13 61.017 0.057 . 1 . . 282 . . 199 TYR CA . 28076 1 859 . 1 . 1 199 199 TYR CB C 13 36.038 0.029 . 1 . . 281 . . 199 TYR CB . 28076 1 860 . 1 . 1 199 199 TYR N N 15 118.172 0.025 . 1 . . 64 . . 199 TYR N . 28076 1 861 . 1 . 1 200 200 LYS H H 1 7.981 0.003 . 1 . . 53 . . 200 LYS H . 28076 1 862 . 1 . 1 200 200 LYS C C 13 178.170 . . 1 . . 763 . . 200 LYS C . 28076 1 863 . 1 . 1 200 200 LYS CA C 13 58.665 0.046 . 1 . . 284 . . 200 LYS CA . 28076 1 864 . 1 . 1 200 200 LYS CB C 13 32.127 0.003 . 1 . . 283 . . 200 LYS CB . 28076 1 865 . 1 . 1 200 200 LYS N N 15 122.466 0.028 . 1 . . 54 . . 200 LYS N . 28076 1 866 . 1 . 1 201 201 LYS H H 1 6.769 0.003 . 1 . . 43 . . 201 LYS H . 28076 1 867 . 1 . 1 201 201 LYS C C 13 176.030 . . 1 . . 764 . . 201 LYS C . 28076 1 868 . 1 . 1 201 201 LYS CA C 13 56.981 0.036 . 1 . . 286 . . 201 LYS CA . 28076 1 869 . 1 . 1 201 201 LYS CB C 13 32.851 0.001 . 1 . . 285 . . 201 LYS CB . 28076 1 870 . 1 . 1 201 201 LYS N N 15 117.695 0.035 . 1 . . 44 . . 201 LYS N . 28076 1 871 . 1 . 1 202 202 ASN H H 1 7.486 0.003 . 1 . . 177 . . 202 ASN H . 28076 1 872 . 1 . 1 202 202 ASN CA C 13 50.076 . . 1 . . 291 . . 202 ASN CA . 28076 1 873 . 1 . 1 202 202 ASN CB C 13 39.496 . . 1 . . 292 . . 202 ASN CB . 28076 1 874 . 1 . 1 202 202 ASN N N 15 118.098 0.023 . 1 . . 178 . . 202 ASN N . 28076 1 875 . 1 . 1 203 203 PRO C C 13 177.397 . . 1 . . 765 . . 203 PRO C . 28076 1 876 . 1 . 1 203 203 PRO CA C 13 62.925 0.043 . 1 . . 382 . . 203 PRO CA . 28076 1 877 . 1 . 1 203 203 PRO CB C 13 31.304 0.005 . 1 . . 383 . . 203 PRO CB . 28076 1 878 . 1 . 1 204 204 MET H H 1 8.759 0.002 . 1 . . 161 . . 204 MET H . 28076 1 879 . 1 . 1 204 204 MET C C 13 173.661 . . 1 . . 766 . . 204 MET C . 28076 1 880 . 1 . 1 204 204 MET CA C 13 54.821 0.022 . 1 . . 290 . . 204 MET CA . 28076 1 881 . 1 . 1 204 204 MET CB C 13 35.569 0.049 . 1 . . 289 . . 204 MET CB . 28076 1 882 . 1 . 1 204 204 MET N N 15 122.843 0.018 . 1 . . 162 . . 204 MET N . 28076 1 883 . 1 . 1 205 205 VAL H H 1 8.374 0.002 . 1 . . 201 . . 205 VAL H . 28076 1 884 . 1 . 1 205 205 VAL C C 13 174.628 . . 1 . . 767 . . 205 VAL C . 28076 1 885 . 1 . 1 205 205 VAL CA C 13 60.373 0.013 . 1 . . 288 . . 205 VAL CA . 28076 1 886 . 1 . 1 205 205 VAL CB C 13 33.531 0.027 . 1 . . 287 . . 205 VAL CB . 28076 1 887 . 1 . 1 205 205 VAL N N 15 121.441 0.028 . 1 . . 202 . . 205 VAL N . 28076 1 888 . 1 . 1 206 206 GLU H H 1 8.020 0.002 . 1 . . 99 . . 206 GLU H . 28076 1 889 . 1 . 1 206 206 GLU C C 13 178.988 . . 1 . . 768 . . 206 GLU C . 28076 1 890 . 1 . 1 206 206 GLU CA C 13 53.751 0.034 . 1 . . 217 . . 206 GLU CA . 28076 1 891 . 1 . 1 206 206 GLU CB C 13 30.967 0.012 . 1 . . 216 . . 206 GLU CB . 28076 1 892 . 1 . 1 206 206 GLU N N 15 122.266 0.021 . 1 . . 100 . . 206 GLU N . 28076 1 893 . 1 . 1 207 207 THR H H 1 8.231 0.003 . 1 . . 95 . . 207 THR H . 28076 1 894 . 1 . 1 207 207 THR C C 13 175.774 . . 1 . . 769 . . 207 THR C . 28076 1 895 . 1 . 1 207 207 THR CA C 13 65.611 0.02 . 1 . . 215 . . 207 THR CA . 28076 1 896 . 1 . 1 207 207 THR CB C 13 68.825 0.05 . 1 . . 214 . . 207 THR CB . 28076 1 897 . 1 . 1 207 207 THR N N 15 114.686 0.018 . 1 . . 96 . . 207 THR N . 28076 1 898 . 1 . 1 208 208 LEU H H 1 8.369 0.003 . 1 . . 200 . . 208 LEU H . 28076 1 899 . 1 . 1 208 208 LEU C C 13 178.358 . . 1 . . 770 . . 208 LEU C . 28076 1 900 . 1 . 1 208 208 LEU CA C 13 55.440 0.057 . 1 . . 213 . . 208 LEU CA . 28076 1 901 . 1 . 1 208 208 LEU CB C 13 39.205 0.044 . 1 . . 212 . . 208 LEU CB . 28076 1 902 . 1 . 1 208 208 LEU N N 15 121.199 0.021 . 1 . . 199 . . 208 LEU N . 28076 1 903 . 1 . 1 209 209 GLY H H 1 8.094 0.003 . 1 . . 189 . . 209 GLY H . 28076 1 904 . 1 . 1 209 209 GLY C C 13 174.694 . . 1 . . 771 . . 209 GLY C . 28076 1 905 . 1 . 1 209 209 GLY CA C 13 44.793 0.028 . 1 . . 211 . . 209 GLY CA . 28076 1 906 . 1 . 1 209 209 GLY N N 15 107.978 0.018 . 1 . . 190 . . 209 GLY N . 28076 1 907 . 1 . 1 210 210 THR H H 1 8.575 0.003 . 1 . . 41 . . 210 THR H . 28076 1 908 . 1 . 1 210 210 THR C C 13 172.997 . . 1 . . 772 . . 210 THR C . 28076 1 909 . 1 . 1 210 210 THR CA C 13 63.754 0.048 . 1 . . 209 . . 210 THR CA . 28076 1 910 . 1 . 1 210 210 THR CB C 13 68.153 0.041 . 1 . . 210 . . 210 THR CB . 28076 1 911 . 1 . 1 210 210 THR N N 15 120.134 0.034 . 1 . . 42 . . 210 THR N . 28076 1 912 . 1 . 1 211 211 VAL H H 1 8.444 0.003 . 1 . . 127 . . 211 VAL H . 28076 1 913 . 1 . 1 211 211 VAL C C 13 176.254 . . 1 . . 773 . . 211 VAL C . 28076 1 914 . 1 . 1 211 211 VAL CA C 13 61.690 0.022 . 1 . . 208 . . 211 VAL CA . 28076 1 915 . 1 . 1 211 211 VAL CB C 13 31.176 0.024 . 1 . . 207 . . 211 VAL CB . 28076 1 916 . 1 . 1 211 211 VAL N N 15 127.435 0.019 . 1 . . 128 . . 211 VAL N . 28076 1 917 . 1 . 1 212 212 LEU H H 1 9.073 0.002 . 1 . . 167 . . 212 LEU H . 28076 1 918 . 1 . 1 212 212 LEU C C 13 174.402 . . 1 . . 774 . . 212 LEU C . 28076 1 919 . 1 . 1 212 212 LEU CA C 13 52.795 0.053 . 1 . . 222 . . 212 LEU CA . 28076 1 920 . 1 . 1 212 212 LEU CB C 13 38.641 0.039 . 1 . . 223 . . 212 LEU CB . 28076 1 921 . 1 . 1 212 212 LEU N N 15 131.307 0.023 . 1 . . 168 . . 212 LEU N . 28076 1 922 . 1 . 1 213 213 GLN H H 1 7.244 0.003 . 1 . . 91 . . 213 GLN H . 28076 1 923 . 1 . 1 213 213 GLN C C 13 174.409 . . 1 . . 775 . . 213 GLN C . 28076 1 924 . 1 . 1 213 213 GLN CA C 13 55.114 0.018 . 1 . . 224 . . 213 GLN CA . 28076 1 925 . 1 . 1 213 213 GLN CB C 13 28.954 0.023 . 1 . . 225 . . 213 GLN CB . 28076 1 926 . 1 . 1 213 213 GLN N N 15 122.291 0.016 . 1 . . 92 . . 213 GLN N . 28076 1 927 . 1 . 1 214 214 LEU H H 1 8.748 0.002 . 1 . . 27 . . 214 LEU H . 28076 1 928 . 1 . 1 214 214 LEU C C 13 176.229 . . 1 . . 776 . . 214 LEU C . 28076 1 929 . 1 . 1 214 214 LEU CA C 13 52.977 . . 1 . . 364 . . 214 LEU CA . 28076 1 930 . 1 . 1 214 214 LEU CB C 13 38.875 . . 1 . . 365 . . 214 LEU CB . 28076 1 931 . 1 . 1 214 214 LEU N N 15 125.329 0.011 . 1 . . 28 . . 214 LEU N . 28076 1 932 . 1 . 1 215 215 LYS H H 1 9.292 0.002 . 1 . . 21 . . 215 LYS H . 28076 1 933 . 1 . 1 215 215 LYS C C 13 176.379 . . 1 . . 777 . . 215 LYS C . 28076 1 934 . 1 . 1 215 215 LYS CA C 13 57.178 0.045 . 1 . . 363 . . 215 LYS CA . 28076 1 935 . 1 . 1 215 215 LYS CB C 13 32.440 0.05 . 1 . . 362 . . 215 LYS CB . 28076 1 936 . 1 . 1 215 215 LYS N N 15 123.766 0.028 . 1 . . 22 . . 215 LYS N . 28076 1 937 . 1 . 1 216 216 GLN H H 1 7.455 0.002 . 1 . . 195 . . 216 GLN H . 28076 1 938 . 1 . 1 216 216 GLN CA C 13 53.141 . . 1 . . 366 . . 216 GLN CA . 28076 1 939 . 1 . 1 216 216 GLN CB C 13 27.891 . . 1 . . 367 . . 216 GLN CB . 28076 1 940 . 1 . 1 216 216 GLN N N 15 115.129 0.015 . 1 . . 196 . . 216 GLN N . 28076 1 941 . 1 . 1 217 217 PRO C C 13 176.708 . . 1 . . 778 . . 217 PRO C . 28076 1 942 . 1 . 1 217 217 PRO CA C 13 61.159 0.027 . 1 . . 378 . . 217 PRO CA . 28076 1 943 . 1 . 1 217 217 PRO CB C 13 32.082 0.02 . 1 . . 379 . . 217 PRO CB . 28076 1 944 . 1 . 1 218 218 LEU H H 1 8.513 0.003 . 1 . . 157 . . 218 LEU H . 28076 1 945 . 1 . 1 218 218 LEU C C 13 175.572 . . 1 . . 779 . . 218 LEU C . 28076 1 946 . 1 . 1 218 218 LEU CA C 13 53.604 0.028 . 1 . . 376 . . 218 LEU CA . 28076 1 947 . 1 . 1 218 218 LEU CB C 13 40.652 0.018 . 1 . . 377 . . 218 LEU CB . 28076 1 948 . 1 . 1 218 218 LEU N N 15 126.177 0.019 . 1 . . 158 . . 218 LEU N . 28076 1 949 . 1 . 1 219 219 ASN H H 1 8.467 0.003 . 1 . . 191 . . 219 ASN H . 28076 1 950 . 1 . 1 219 219 ASN C C 13 177.026 . . 1 . . 780 . . 219 ASN C . 28076 1 951 . 1 . 1 219 219 ASN CA C 13 52.530 0.031 . 1 . . 374 . . 219 ASN CA . 28076 1 952 . 1 . 1 219 219 ASN CB C 13 39.053 0.024 . 1 . . 375 . . 219 ASN CB . 28076 1 953 . 1 . 1 219 219 ASN N N 15 125.727 0.02 . 1 . . 192 . . 219 ASN N . 28076 1 954 . 1 . 1 220 220 THR H H 1 8.430 0.003 . 1 . . 371 . . 220 THR H . 28076 1 955 . 1 . 1 220 220 THR C C 13 174.647 . . 1 . . 781 . . 220 THR C . 28076 1 956 . 1 . 1 220 220 THR CA C 13 61.171 0.053 . 1 . . 373 . . 220 THR CA . 28076 1 957 . 1 . 1 220 220 THR CB C 13 69.267 0.048 . 1 . . 372 . . 220 THR CB . 28076 1 958 . 1 . 1 220 220 THR N N 15 114.158 0.02 . 1 . . 370 . . 220 THR N . 28076 1 959 . 1 . 1 221 221 THR H H 1 8.167 0.003 . 1 . . 115 . . 221 THR H . 28076 1 960 . 1 . 1 221 221 THR C C 13 173.964 . . 1 . . 782 . . 221 THR C . 28076 1 961 . 1 . 1 221 221 THR CA C 13 61.426 0.029 . 1 . . 368 . . 221 THR CA . 28076 1 962 . 1 . 1 221 221 THR CB C 13 69.306 0.071 . 1 . . 369 . . 221 THR CB . 28076 1 963 . 1 . 1 221 221 THR N N 15 115.686 0.013 . 1 . . 116 . . 221 THR N . 28076 1 964 . 1 . 1 222 222 ARG H H 1 7.792 0.002 . 1 . . 149 . . 222 ARG H . 28076 1 965 . 1 . 1 222 222 ARG CA C 13 57.268 . . 1 . . 380 . . 222 ARG CA . 28076 1 966 . 1 . 1 222 222 ARG CB C 13 30.509 . . 1 . . 381 . . 222 ARG CB . 28076 1 967 . 1 . 1 222 222 ARG N N 15 128.636 0.013 . 1 . . 150 . . 222 ARG N . 28076 1 stop_ save_