data_27175 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27175 _Entry.Title ; 1H, 15N, 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase in a MgII-free complex with beta-glucose 1,6-bisphosphate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-13 _Entry.Accession_date 2017-07-13 _Entry.Last_release_date 2017-07-13 _Entry.Original_release_date 2017-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nicola Baxter . J. . . 27175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27175 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 637 27175 '15N chemical shifts' 210 27175 '1H chemical shifts' 210 27175 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 . . 2018-08-22 . original BMRB . 27175 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27174 ; 1H, 15N, 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase in a MgII-bound complex with beta-glucose 1,6-bisphosphate ; 27175 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27175 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; van der Waals Contact between Nucleophile and Transferring Phosphorus Is Insufficient To Achieve Enzyme Transition-State Architecture ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Catal.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8140 _Citation.Page_last 8153 _Citation.Year 2018 _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 Luke Johnson . A. . . 27175 1 2 Angus Robertson . J. . . 27175 1 3 Nicola Baxter . J. . . 27175 1 4 Clare Trevitt . R. . . 27175 1 5 Claudine Bisson . . . . 27175 1 6 Yi Jin . . . . 27175 1 7 Andrea Hounslow . M. . . 27175 1 8 Matthew Cliff . J. . . 27175 1 9 Michael Blackburn . G. . . 27175 1 10 Matthew Bowler . W. . . 27175 1 11 Jonathan Waltho . P. . . 27175 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'X-ray crystallography' 27175 1 'general acid-base catalysis' 27175 1 'magnesium ion affinity' 27175 1 'near attack conformation' 27175 1 'phosphoryl transfer enzyme' 27175 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27175 _Assembly.ID 1 _Assembly.Name 'bPGM-D10N-bG16P complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24545.77 _Assembly.Enzyme_commission_number 'EC 5.4.2.6' _Assembly.Details 'This is a binary complex involving beta-phosphoglucomutase (D10N) and beta-glucose 1,6-bisphosphate' _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 bPGM-D10N 1 $beta-phosphoglucomutase A . yes native no no . enzyme . 27175 1 2 bG16P 2 $entity_B16 A . yes native no no . 'catalytic intermediate' . 27175 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 7234 . . 'solution NMR' . 'assignments of the transition state analogue complex involving wild-type bPGM, glucose 6-phosphate, MgF3 and a catalytic Mg ion' . 27175 1 yes PDB 2wf5 . . X-ray 1.3 'structure of the transition state analogue complex involving wild-type bPGM, glucose 6-phosphate, MgF3 and a catalytic Mg ion' . 27175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-phosphoglucomutase _Entity.Sf_category entity _Entity.Sf_framecode beta-phosphoglucomutase _Entity.Entry_ID 27175 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta-phosphoglucomutase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MFKAVLFDLNGVITDTAEYH FRAWKALAEEIGINGVDRQF NEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNY VKMIQDVSPADVYPGILQLL KDLRSNKIKIALASASKNGP FLLERMNLTGYFDAIADPAE VAASKPAPDIFIAAAHAVGV APSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVI VPDTSHYTLEFLKEVWLQKQ K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq M1-F2-K3-A4-....-K221 _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 B16 _Entity.Nonpolymer_comp_label $chem_comp_B16 _Entity.Number_of_monomers 221 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation D10N _Entity.EC_number 'EC 5.4.2.6' _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24209.65 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'catalyses the reversible interconversion of beta-glucose 1-phosphate and beta-glucose 6-phosphate' 27175 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 27175 1 2 2 PHE . 27175 1 3 3 LYS . 27175 1 4 4 ALA . 27175 1 5 5 VAL . 27175 1 6 6 LEU . 27175 1 7 7 PHE . 27175 1 8 8 ASP . 27175 1 9 9 LEU . 27175 1 10 10 ASN . 27175 1 11 11 GLY . 27175 1 12 12 VAL . 27175 1 13 13 ILE . 27175 1 14 14 THR . 27175 1 15 15 ASP . 27175 1 16 16 THR . 27175 1 17 17 ALA . 27175 1 18 18 GLU . 27175 1 19 19 TYR . 27175 1 20 20 HIS . 27175 1 21 21 PHE . 27175 1 22 22 ARG . 27175 1 23 23 ALA . 27175 1 24 24 TRP . 27175 1 25 25 LYS . 27175 1 26 26 ALA . 27175 1 27 27 LEU . 27175 1 28 28 ALA . 27175 1 29 29 GLU . 27175 1 30 30 GLU . 27175 1 31 31 ILE . 27175 1 32 32 GLY . 27175 1 33 33 ILE . 27175 1 34 34 ASN . 27175 1 35 35 GLY . 27175 1 36 36 VAL . 27175 1 37 37 ASP . 27175 1 38 38 ARG . 27175 1 39 39 GLN . 27175 1 40 40 PHE . 27175 1 41 41 ASN . 27175 1 42 42 GLU . 27175 1 43 43 GLN . 27175 1 44 44 LEU . 27175 1 45 45 LYS . 27175 1 46 46 GLY . 27175 1 47 47 VAL . 27175 1 48 48 SER . 27175 1 49 49 ARG . 27175 1 50 50 GLU . 27175 1 51 51 ASP . 27175 1 52 52 SER . 27175 1 53 53 LEU . 27175 1 54 54 GLN . 27175 1 55 55 LYS . 27175 1 56 56 ILE . 27175 1 57 57 LEU . 27175 1 58 58 ASP . 27175 1 59 59 LEU . 27175 1 60 60 ALA . 27175 1 61 61 ASP . 27175 1 62 62 LYS . 27175 1 63 63 LYS . 27175 1 64 64 VAL . 27175 1 65 65 SER . 27175 1 66 66 ALA . 27175 1 67 67 GLU . 27175 1 68 68 GLU . 27175 1 69 69 PHE . 27175 1 70 70 LYS . 27175 1 71 71 GLU . 27175 1 72 72 LEU . 27175 1 73 73 ALA . 27175 1 74 74 LYS . 27175 1 75 75 ARG . 27175 1 76 76 LYS . 27175 1 77 77 ASN . 27175 1 78 78 ASP . 27175 1 79 79 ASN . 27175 1 80 80 TYR . 27175 1 81 81 VAL . 27175 1 82 82 LYS . 27175 1 83 83 MET . 27175 1 84 84 ILE . 27175 1 85 85 GLN . 27175 1 86 86 ASP . 27175 1 87 87 VAL . 27175 1 88 88 SER . 27175 1 89 89 PRO . 27175 1 90 90 ALA . 27175 1 91 91 ASP . 27175 1 92 92 VAL . 27175 1 93 93 TYR . 27175 1 94 94 PRO . 27175 1 95 95 GLY . 27175 1 96 96 ILE . 27175 1 97 97 LEU . 27175 1 98 98 GLN . 27175 1 99 99 LEU . 27175 1 100 100 LEU . 27175 1 101 101 LYS . 27175 1 102 102 ASP . 27175 1 103 103 LEU . 27175 1 104 104 ARG . 27175 1 105 105 SER . 27175 1 106 106 ASN . 27175 1 107 107 LYS . 27175 1 108 108 ILE . 27175 1 109 109 LYS . 27175 1 110 110 ILE . 27175 1 111 111 ALA . 27175 1 112 112 LEU . 27175 1 113 113 ALA . 27175 1 114 114 SER . 27175 1 115 115 ALA . 27175 1 116 116 SER . 27175 1 117 117 LYS . 27175 1 118 118 ASN . 27175 1 119 119 GLY . 27175 1 120 120 PRO . 27175 1 121 121 PHE . 27175 1 122 122 LEU . 27175 1 123 123 LEU . 27175 1 124 124 GLU . 27175 1 125 125 ARG . 27175 1 126 126 MET . 27175 1 127 127 ASN . 27175 1 128 128 LEU . 27175 1 129 129 THR . 27175 1 130 130 GLY . 27175 1 131 131 TYR . 27175 1 132 132 PHE . 27175 1 133 133 ASP . 27175 1 134 134 ALA . 27175 1 135 135 ILE . 27175 1 136 136 ALA . 27175 1 137 137 ASP . 27175 1 138 138 PRO . 27175 1 139 139 ALA . 27175 1 140 140 GLU . 27175 1 141 141 VAL . 27175 1 142 142 ALA . 27175 1 143 143 ALA . 27175 1 144 144 SER . 27175 1 145 145 LYS . 27175 1 146 146 PRO . 27175 1 147 147 ALA . 27175 1 148 148 PRO . 27175 1 149 149 ASP . 27175 1 150 150 ILE . 27175 1 151 151 PHE . 27175 1 152 152 ILE . 27175 1 153 153 ALA . 27175 1 154 154 ALA . 27175 1 155 155 ALA . 27175 1 156 156 HIS . 27175 1 157 157 ALA . 27175 1 158 158 VAL . 27175 1 159 159 GLY . 27175 1 160 160 VAL . 27175 1 161 161 ALA . 27175 1 162 162 PRO . 27175 1 163 163 SER . 27175 1 164 164 GLU . 27175 1 165 165 SER . 27175 1 166 166 ILE . 27175 1 167 167 GLY . 27175 1 168 168 LEU . 27175 1 169 169 GLU . 27175 1 170 170 ASP . 27175 1 171 171 SER . 27175 1 172 172 GLN . 27175 1 173 173 ALA . 27175 1 174 174 GLY . 27175 1 175 175 ILE . 27175 1 176 176 GLN . 27175 1 177 177 ALA . 27175 1 178 178 ILE . 27175 1 179 179 LYS . 27175 1 180 180 ASP . 27175 1 181 181 SER . 27175 1 182 182 GLY . 27175 1 183 183 ALA . 27175 1 184 184 LEU . 27175 1 185 185 PRO . 27175 1 186 186 ILE . 27175 1 187 187 GLY . 27175 1 188 188 VAL . 27175 1 189 189 GLY . 27175 1 190 190 ARG . 27175 1 191 191 PRO . 27175 1 192 192 GLU . 27175 1 193 193 ASP . 27175 1 194 194 LEU . 27175 1 195 195 GLY . 27175 1 196 196 ASP . 27175 1 197 197 ASP . 27175 1 198 198 ILE . 27175 1 199 199 VAL . 27175 1 200 200 ILE . 27175 1 201 201 VAL . 27175 1 202 202 PRO . 27175 1 203 203 ASP . 27175 1 204 204 THR . 27175 1 205 205 SER . 27175 1 206 206 HIS . 27175 1 207 207 TYR . 27175 1 208 208 THR . 27175 1 209 209 LEU . 27175 1 210 210 GLU . 27175 1 211 211 PHE . 27175 1 212 212 LEU . 27175 1 213 213 LYS . 27175 1 214 214 GLU . 27175 1 215 215 VAL . 27175 1 216 216 TRP . 27175 1 217 217 LEU . 27175 1 218 218 GLN . 27175 1 219 219 LYS . 27175 1 220 220 GLN . 27175 1 221 221 LYS . 27175 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27175 1 . PHE 2 2 27175 1 . LYS 3 3 27175 1 . ALA 4 4 27175 1 . VAL 5 5 27175 1 . LEU 6 6 27175 1 . PHE 7 7 27175 1 . ASP 8 8 27175 1 . LEU 9 9 27175 1 . ASN 10 10 27175 1 . GLY 11 11 27175 1 . VAL 12 12 27175 1 . ILE 13 13 27175 1 . THR 14 14 27175 1 . ASP 15 15 27175 1 . THR 16 16 27175 1 . ALA 17 17 27175 1 . GLU 18 18 27175 1 . TYR 19 19 27175 1 . HIS 20 20 27175 1 . PHE 21 21 27175 1 . ARG 22 22 27175 1 . ALA 23 23 27175 1 . TRP 24 24 27175 1 . LYS 25 25 27175 1 . ALA 26 26 27175 1 . LEU 27 27 27175 1 . ALA 28 28 27175 1 . GLU 29 29 27175 1 . GLU 30 30 27175 1 . ILE 31 31 27175 1 . GLY 32 32 27175 1 . ILE 33 33 27175 1 . ASN 34 34 27175 1 . GLY 35 35 27175 1 . VAL 36 36 27175 1 . ASP 37 37 27175 1 . ARG 38 38 27175 1 . GLN 39 39 27175 1 . PHE 40 40 27175 1 . ASN 41 41 27175 1 . GLU 42 42 27175 1 . GLN 43 43 27175 1 . LEU 44 44 27175 1 . LYS 45 45 27175 1 . GLY 46 46 27175 1 . VAL 47 47 27175 1 . SER 48 48 27175 1 . ARG 49 49 27175 1 . GLU 50 50 27175 1 . ASP 51 51 27175 1 . SER 52 52 27175 1 . LEU 53 53 27175 1 . GLN 54 54 27175 1 . LYS 55 55 27175 1 . ILE 56 56 27175 1 . LEU 57 57 27175 1 . ASP 58 58 27175 1 . LEU 59 59 27175 1 . ALA 60 60 27175 1 . ASP 61 61 27175 1 . LYS 62 62 27175 1 . LYS 63 63 27175 1 . VAL 64 64 27175 1 . SER 65 65 27175 1 . ALA 66 66 27175 1 . GLU 67 67 27175 1 . GLU 68 68 27175 1 . PHE 69 69 27175 1 . LYS 70 70 27175 1 . GLU 71 71 27175 1 . LEU 72 72 27175 1 . ALA 73 73 27175 1 . LYS 74 74 27175 1 . ARG 75 75 27175 1 . LYS 76 76 27175 1 . ASN 77 77 27175 1 . ASP 78 78 27175 1 . ASN 79 79 27175 1 . TYR 80 80 27175 1 . VAL 81 81 27175 1 . LYS 82 82 27175 1 . MET 83 83 27175 1 . ILE 84 84 27175 1 . GLN 85 85 27175 1 . ASP 86 86 27175 1 . VAL 87 87 27175 1 . SER 88 88 27175 1 . PRO 89 89 27175 1 . ALA 90 90 27175 1 . ASP 91 91 27175 1 . VAL 92 92 27175 1 . TYR 93 93 27175 1 . PRO 94 94 27175 1 . GLY 95 95 27175 1 . ILE 96 96 27175 1 . LEU 97 97 27175 1 . GLN 98 98 27175 1 . LEU 99 99 27175 1 . LEU 100 100 27175 1 . LYS 101 101 27175 1 . ASP 102 102 27175 1 . LEU 103 103 27175 1 . ARG 104 104 27175 1 . SER 105 105 27175 1 . ASN 106 106 27175 1 . LYS 107 107 27175 1 . ILE 108 108 27175 1 . LYS 109 109 27175 1 . ILE 110 110 27175 1 . ALA 111 111 27175 1 . LEU 112 112 27175 1 . ALA 113 113 27175 1 . SER 114 114 27175 1 . ALA 115 115 27175 1 . SER 116 116 27175 1 . LYS 117 117 27175 1 . ASN 118 118 27175 1 . GLY 119 119 27175 1 . PRO 120 120 27175 1 . PHE 121 121 27175 1 . LEU 122 122 27175 1 . LEU 123 123 27175 1 . GLU 124 124 27175 1 . ARG 125 125 27175 1 . MET 126 126 27175 1 . ASN 127 127 27175 1 . LEU 128 128 27175 1 . THR 129 129 27175 1 . GLY 130 130 27175 1 . TYR 131 131 27175 1 . PHE 132 132 27175 1 . ASP 133 133 27175 1 . ALA 134 134 27175 1 . ILE 135 135 27175 1 . ALA 136 136 27175 1 . ASP 137 137 27175 1 . PRO 138 138 27175 1 . ALA 139 139 27175 1 . GLU 140 140 27175 1 . VAL 141 141 27175 1 . ALA 142 142 27175 1 . ALA 143 143 27175 1 . SER 144 144 27175 1 . LYS 145 145 27175 1 . PRO 146 146 27175 1 . ALA 147 147 27175 1 . PRO 148 148 27175 1 . ASP 149 149 27175 1 . ILE 150 150 27175 1 . PHE 151 151 27175 1 . ILE 152 152 27175 1 . ALA 153 153 27175 1 . ALA 154 154 27175 1 . ALA 155 155 27175 1 . HIS 156 156 27175 1 . ALA 157 157 27175 1 . VAL 158 158 27175 1 . GLY 159 159 27175 1 . VAL 160 160 27175 1 . ALA 161 161 27175 1 . PRO 162 162 27175 1 . SER 163 163 27175 1 . GLU 164 164 27175 1 . SER 165 165 27175 1 . ILE 166 166 27175 1 . GLY 167 167 27175 1 . LEU 168 168 27175 1 . GLU 169 169 27175 1 . ASP 170 170 27175 1 . SER 171 171 27175 1 . GLN 172 172 27175 1 . ALA 173 173 27175 1 . GLY 174 174 27175 1 . ILE 175 175 27175 1 . GLN 176 176 27175 1 . ALA 177 177 27175 1 . ILE 178 178 27175 1 . LYS 179 179 27175 1 . ASP 180 180 27175 1 . SER 181 181 27175 1 . GLY 182 182 27175 1 . ALA 183 183 27175 1 . LEU 184 184 27175 1 . PRO 185 185 27175 1 . ILE 186 186 27175 1 . GLY 187 187 27175 1 . VAL 188 188 27175 1 . GLY 189 189 27175 1 . ARG 190 190 27175 1 . PRO 191 191 27175 1 . GLU 192 192 27175 1 . ASP 193 193 27175 1 . LEU 194 194 27175 1 . GLY 195 195 27175 1 . ASP 196 196 27175 1 . ASP 197 197 27175 1 . ILE 198 198 27175 1 . VAL 199 199 27175 1 . ILE 200 200 27175 1 . VAL 201 201 27175 1 . PRO 202 202 27175 1 . ASP 203 203 27175 1 . THR 204 204 27175 1 . SER 205 205 27175 1 . HIS 206 206 27175 1 . TYR 207 207 27175 1 . THR 208 208 27175 1 . LEU 209 209 27175 1 . GLU 210 210 27175 1 . PHE 211 211 27175 1 . LEU 212 212 27175 1 . LYS 213 213 27175 1 . GLU 214 214 27175 1 . VAL 215 215 27175 1 . TRP 216 216 27175 1 . LEU 217 217 27175 1 . GLN 218 218 27175 1 . LYS 219 219 27175 1 . GLN 220 220 27175 1 . LYS 221 221 27175 1 stop_ save_ save_entity_B16 _Entity.Sf_category entity _Entity.Sf_framecode entity_B16 _Entity.Entry_ID 27175 _Entity.ID 2 _Entity.BMRB_code B16 _Entity.Name 1,6-di-O-phosphono-beta-D-glucopyranose _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID B16 _Entity.Nonpolymer_comp_label $chem_comp_B16 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 340.116 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1,6-di-O-phosphono-beta-D-glucopyranose BMRB 27175 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,6-di-O-phosphono-beta-D-glucopyranose BMRB 27175 2 B16 'Three letter code' 27175 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 B16 $chem_comp_B16 27175 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 27175 _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 $beta-phosphoglucomutase . 1358 organism . 'Lactococcus lactis' 'Lactococcus lactis' . . Bacteria . Lactococcus lactis . . . . . . . . . . . . . 27175 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 27175 _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 $beta-phosphoglucomutase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-22b(+) . . . 27175 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B16 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B16 _Chem_comp.Entry_ID 27175 _Chem_comp.ID B16 _Chem_comp.Provenance PDB _Chem_comp.Name 1,6-di-O-phosphono-beta-D-glucopyranose _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code B16 _Chem_comp.PDB_code B16 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code B16 _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 O12 P2' _Chem_comp.Formula_weight 340.116 _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 2I55 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.6 27175 B16 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27175 B16 ; InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1 ; InChI InChI 1.03 27175 B16 O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O SMILES ACDLabs 12.01 27175 B16 O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 27175 B16 O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)(O)=O)[CH]1O SMILES CACTVS 3.370 27175 B16 RWHOZGRAXYWRNX-DVKNGEFBSA-N InChIKey InChI 1.03 27175 B16 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 1,6-di-O-phosphono-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 27175 B16 '[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27175 B16 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 P P P P . P . . N 0 . . . 1 no no . . . . 18.846 . -4.563 . -5.173 . 3.938 -0.766 -0.015 1 . 27175 B16 P' P' P' P* . P . . N 0 . . . 1 no no . . . . 24.422 . -4.793 . 0.464 . -2.632 -2.191 -0.048 2 . 27175 B16 C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 22.631 . -3.766 . -1.155 . -1.691 0.310 -0.025 3 . 27175 B16 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 23.874 . -4.393 . -0.991 . -2.422 -0.738 0.614 4 . 27175 B16 C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 22.776 . -2.451 . -1.874 . -2.259 1.665 0.406 5 . 27175 B16 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 23.961 . -1.803 . -1.439 . -3.618 1.771 -0.020 6 . 27175 B16 C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 21.522 . -1.708 . -1.450 . -1.432 2.784 -0.235 7 . 27175 B16 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 21.558 . -0.357 . -1.917 . -1.908 4.051 0.221 8 . 27175 B16 C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 20.288 . -2.513 . -1.910 . 0.036 2.613 0.167 9 . 27175 B16 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 19.177 . -2.071 . -1.128 . 0.828 3.609 -0.485 10 . 27175 B16 C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 20.390 . -4.051 . -1.707 . 0.515 1.222 -0.256 11 . 27175 B16 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 21.722 . -4.533 . -1.920 . -0.315 0.229 0.351 12 . 27175 B16 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 19.432 . -4.876 . -2.569 . 1.963 1.021 0.195 13 . 27175 B16 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 19.844 . -4.788 . -3.927 . 2.447 -0.229 -0.299 14 . 27175 B16 O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 18.541 . -5.990 . -5.617 . 4.119 -1.038 1.561 15 . 27175 B16 O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.692 . -3.818 . -6.188 . 4.180 -2.135 -0.828 16 . 27175 B16 O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 17.681 . -3.755 . -4.642 . 4.921 0.250 -0.456 17 . 27175 B16 O1X O1X O1X O1X . O . . N 0 . . . 1 no no . . . . 24.675 . -6.277 . 0.368 . -3.521 -2.050 -1.383 18 . 27175 B16 O2X O2X O2X O2X . O . . N 0 . . . 1 no no . . . . 25.634 . -3.923 . 0.435 . -1.314 -2.771 -0.392 19 . 27175 B16 O3X O3X O3X O3X . O . . N 0 . . . 1 no no . . . . 23.417 . -4.450 . 1.514 . -3.385 -3.154 0.999 20 . 27175 B16 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 22.191 . -3.565 . -0.167 . -1.779 0.207 -1.107 21 . 27175 B16 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 22.775 . -2.608 . -2.963 . -2.209 1.751 1.492 22 . 27175 B16 HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 24.053 . -0.973 . -1.892 . -4.199 1.090 0.345 23 . 27175 B16 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 21.506 . -1.695 . -0.350 . -1.523 2.728 -1.320 24 . 27175 B16 HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 20.768 . 0.094 . -1.644 . -2.835 4.223 0.006 25 . 27175 B16 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 20.110 . -2.310 . -2.976 . 0.133 2.720 1.247 26 . 27175 B16 HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 18.397 . -2.548 . -1.387 . 0.576 4.516 -0.266 27 . 27175 B16 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 20.122 . -4.246 . -0.658 . 0.456 1.131 -1.341 28 . 27175 B16 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 19.454 . -5.927 . -2.244 . 2.580 1.830 -0.195 29 . 27175 B16 H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 18.410 . -4.482 . -2.467 . 2.008 1.023 1.284 30 . 27175 B16 HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 no no . . . . 17.617 . -6.172 . -5.489 . 3.506 -1.695 1.920 31 . 27175 B16 HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . 19.335 . -2.947 . -6.320 . 5.060 -2.516 -0.703 32 . 27175 B16 HO1X HO1X HO1X HO1X . H . . N 0 . . . 0 no no . . . . 25.609 . -6.436 . 0.301 . -4.399 -1.676 -1.232 33 . 27175 B16 HO3X HO3X HO3X HO3X . H . . N 0 . . . 0 no no . . . . 23.724 . -3.703 . 2.014 . -3.545 -4.048 0.667 34 . 27175 B16 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 P O6 no N 1 . 27175 B16 2 . SING P O1P no N 2 . 27175 B16 3 . SING P O2P no N 3 . 27175 B16 4 . DOUB P O3P no N 4 . 27175 B16 5 . SING P' O1 no N 5 . 27175 B16 6 . SING P' O1X no N 6 . 27175 B16 7 . DOUB P' O2X no N 7 . 27175 B16 8 . SING P' O3X no N 8 . 27175 B16 9 . SING C1 O1 no N 9 . 27175 B16 10 . SING C1 C2 no N 10 . 27175 B16 11 . SING C1 O5 no N 11 . 27175 B16 12 . SING C2 O2 no N 12 . 27175 B16 13 . SING C2 C3 no N 13 . 27175 B16 14 . SING C3 O3 no N 14 . 27175 B16 15 . SING C3 C4 no N 15 . 27175 B16 16 . SING C4 O4 no N 16 . 27175 B16 17 . SING C4 C5 no N 17 . 27175 B16 18 . SING C5 O5 no N 18 . 27175 B16 19 . SING C5 C6 no N 19 . 27175 B16 20 . SING C6 O6 no N 20 . 27175 B16 21 . SING C1 H1 no N 21 . 27175 B16 22 . SING C2 H2 no N 22 . 27175 B16 23 . SING O2 HO2 no N 23 . 27175 B16 24 . SING C3 H3 no N 24 . 27175 B16 25 . SING O3 HO3 no N 25 . 27175 B16 26 . SING C4 H4 no N 26 . 27175 B16 27 . SING O4 HO4 no N 27 . 27175 B16 28 . SING C5 H5 no N 28 . 27175 B16 29 . SING C6 H6 no N 29 . 27175 B16 30 . SING C6 H6A no N 30 . 27175 B16 31 . SING O1P HO1P no N 31 . 27175 B16 32 . SING O2P HO2P no N 32 . 27175 B16 33 . SING O1X HO1X no N 33 . 27175 B16 34 . SING O3X HO3X no N 34 . 27175 B16 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27175 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The beta-glucose 1,6-bisphosphate in the bPGM-D10N-bG16P binary complex is enzymatically synthesised by 1 mM 2H,15N,13C-bPGM-D10N from 10 mM glucose 6-phosphate and 20 mM acetyl phosphate (phosphate priming agent). To remove soluble products from the reaction, the sample was buffer exchanged using a vivaspin into 50 mM K+ HEPES buffer pH 7.2, 2 mM NaN3 and 10% D2O was added. ; _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 beta-phosphoglucomutase '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $beta-phosphoglucomutase . . 1 . . mM . . . . 27175 1 2 'beta-D-glucose 1,6-bisphosphate' 'natural abundance' . . . . . . 1 . . mM . . . . 27175 1 3 'potassium HEPES buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 27175 1 4 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 27175 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27175 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 27175 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27175 _Sample_condition_list.ID 1 _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' 52 . mM 27175 1 pH 7.2 . pH 27175 1 pressure 1 . atm 27175 1 temperature 298 . K 27175 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27175 _Software.ID 1 _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' . . 27175 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27175 1 processing 27175 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 27175 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 27175 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27175 2 'peak picking' 27175 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27175 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27175 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27175 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27175 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 2 '3D TROSY-HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 3 '3D TROSY HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 4 '3D TROSY HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 5 '3D TROSY HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 6 '3D TROSY HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 7 '3D TROSY CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 8 '3D TROSY H(NCOCA)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 9 '3D TROSY (H)N(COCA)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 1 10 '1D 13P' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27175 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 27175 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27175 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27175 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27175 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 27175 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27175 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err 0.005 _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 ; TROSY offset: amide protons and nitrogens. And additional rows: 1058 . 1 1 222 222 PO3 6'P P 31 5.08 0.005 . 1 1059 . 1 1 223 223 PO3 1'P P 31 2.01 0.005 . 1 ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 27175 1 2 '3D TROSY-HNCO' . . . 27175 1 3 '3D TROSY HN(CA)CO' . . . 27175 1 4 '3D TROSY HNCA' . . . 27175 1 5 '3D TROSY HN(CO)CA' . . . 27175 1 6 '3D TROSY HNCACB' . . . 27175 1 7 '3D TROSY CBCA(CO)NH' . . . 27175 1 8 '3D TROSY H(NCOCA)NNH' . . . 27175 1 9 '3D TROSY (H)N(COCA)NNH' . . . 27175 1 10 '1D 13P' . . . 27175 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 $TOPSPIN . . 27175 1 2 $Felix . . 27175 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 PHE H H 1 5.282 0.005 . 1 . . . . . 2 PHE HN . 27175 1 2 . 1 1 2 2 PHE C C 13 178.415 0.050 . 1 . . . . . 2 PHE C . 27175 1 3 . 1 1 2 2 PHE CA C 13 57.835 0.050 . 1 . . . . . 2 PHE CA . 27175 1 4 . 1 1 2 2 PHE N N 15 117.655 0.050 . 1 . . . . . 2 PHE N . 27175 1 5 . 1 1 3 3 LYS H H 1 8.423 0.005 . 1 . . . . . 3 LYS HN . 27175 1 6 . 1 1 3 3 LYS C C 13 178.947 0.050 . 1 . . . . . 3 LYS C . 27175 1 7 . 1 1 3 3 LYS CA C 13 57.987 0.050 . 1 . . . . . 3 LYS CA . 27175 1 8 . 1 1 3 3 LYS CB C 13 40.336 0.050 . 1 . . . . . 3 LYS CB . 27175 1 9 . 1 1 3 3 LYS N N 15 117.774 0.050 . 1 . . . . . 3 LYS N . 27175 1 10 . 1 1 4 4 ALA H H 1 7.681 0.005 . 1 . . . . . 4 ALA HN . 27175 1 11 . 1 1 4 4 ALA C C 13 175.106 0.050 . 1 . . . . . 4 ALA C . 27175 1 12 . 1 1 4 4 ALA CA C 13 50.523 0.050 . 1 . . . . . 4 ALA CA . 27175 1 13 . 1 1 4 4 ALA CB C 13 22.522 0.050 . 1 . . . . . 4 ALA CB . 27175 1 14 . 1 1 4 4 ALA N N 15 121.298 0.050 . 1 . . . . . 4 ALA N . 27175 1 15 . 1 1 5 5 VAL H H 1 8.716 0.005 . 1 . . . . . 5 VAL HN . 27175 1 16 . 1 1 5 5 VAL C C 13 172.487 0.050 . 1 . . . . . 5 VAL C . 27175 1 17 . 1 1 5 5 VAL CA C 13 60.904 0.050 . 1 . . . . . 5 VAL CA . 27175 1 18 . 1 1 5 5 VAL CB C 13 32.594 0.050 . 1 . . . . . 5 VAL CB . 27175 1 19 . 1 1 5 5 VAL N N 15 120.534 0.050 . 1 . . . . . 5 VAL N . 27175 1 20 . 1 1 6 6 LEU H H 1 9.339 0.005 . 1 . . . . . 6 LEU HN . 27175 1 21 . 1 1 6 6 LEU C C 13 175.355 0.050 . 1 . . . . . 6 LEU C . 27175 1 22 . 1 1 6 6 LEU CA C 13 51.453 0.050 . 1 . . . . . 6 LEU CA . 27175 1 23 . 1 1 6 6 LEU CB C 13 40.041 0.050 . 1 . . . . . 6 LEU CB . 27175 1 24 . 1 1 6 6 LEU N N 15 126.476 0.050 . 1 . . . . . 6 LEU N . 27175 1 25 . 1 1 7 7 PHE H H 1 9.671 0.005 . 1 . . . . . 7 PHE HN . 27175 1 26 . 1 1 7 7 PHE C C 13 176.716 0.050 . 1 . . . . . 7 PHE C . 27175 1 27 . 1 1 7 7 PHE CA C 13 59.373 0.050 . 1 . . . . . 7 PHE CA . 27175 1 28 . 1 1 7 7 PHE CB C 13 39.953 0.050 . 1 . . . . . 7 PHE CB . 27175 1 29 . 1 1 7 7 PHE N N 15 123.260 0.050 . 1 . . . . . 7 PHE N . 27175 1 30 . 1 1 8 8 ASP H H 1 7.041 0.005 . 1 . . . . . 8 ASP HN . 27175 1 31 . 1 1 8 8 ASP C C 13 174.055 0.050 . 1 . . . . . 8 ASP C . 27175 1 32 . 1 1 8 8 ASP CA C 13 53.917 0.050 . 1 . . . . . 8 ASP CA . 27175 1 33 . 1 1 8 8 ASP CB C 13 43.272 0.050 . 1 . . . . . 8 ASP CB . 27175 1 34 . 1 1 8 8 ASP N N 15 125.692 0.050 . 1 . . . . . 8 ASP N . 27175 1 35 . 1 1 9 9 LEU H H 1 8.294 0.005 . 1 . . . . . 9 LEU HN . 27175 1 36 . 1 1 9 9 LEU C C 13 178.667 0.050 . 1 . . . . . 9 LEU C . 27175 1 37 . 1 1 9 9 LEU CA C 13 56.359 0.050 . 1 . . . . . 9 LEU CA . 27175 1 38 . 1 1 9 9 LEU CB C 13 42.283 0.050 . 1 . . . . . 9 LEU CB . 27175 1 39 . 1 1 9 9 LEU N N 15 121.748 0.050 . 1 . . . . . 9 LEU N . 27175 1 40 . 1 1 10 10 ASN H H 1 10.890 0.005 . 1 . . . . . 10 ASN HN . 27175 1 41 . 1 1 10 10 ASN C C 13 176.117 0.050 . 1 . . . . . 10 ASN C . 27175 1 42 . 1 1 10 10 ASN CA C 13 56.368 0.050 . 1 . . . . . 10 ASN CA . 27175 1 43 . 1 1 10 10 ASN CB C 13 38.038 0.050 . 1 . . . . . 10 ASN CB . 27175 1 44 . 1 1 10 10 ASN N N 15 125.847 0.050 . 1 . . . . . 10 ASN N . 27175 1 45 . 1 1 11 11 GLY H H 1 9.794 0.005 . 1 . . . . . 11 GLY HN . 27175 1 46 . 1 1 11 11 GLY C C 13 171.677 0.050 . 1 . . . . . 11 GLY C . 27175 1 47 . 1 1 11 11 GLY CA C 13 44.383 0.050 . 1 . . . . . 11 GLY CA . 27175 1 48 . 1 1 11 11 GLY N N 15 113.953 0.050 . 1 . . . . . 11 GLY N . 27175 1 49 . 1 1 12 12 VAL H H 1 7.650 0.005 . 1 . . . . . 12 VAL HN . 27175 1 50 . 1 1 12 12 VAL C C 13 172.575 0.050 . 1 . . . . . 12 VAL C . 27175 1 51 . 1 1 12 12 VAL CA C 13 63.971 0.050 . 1 . . . . . 12 VAL CA . 27175 1 52 . 1 1 12 12 VAL N N 15 118.543 0.050 . 1 . . . . . 12 VAL N . 27175 1 53 . 1 1 13 13 ILE H H 1 8.191 0.005 . 1 . . . . . 13 ILE HN . 27175 1 54 . 1 1 13 13 ILE C C 13 175.785 0.050 . 1 . . . . . 13 ILE C . 27175 1 55 . 1 1 13 13 ILE CA C 13 64.022 0.050 . 1 . . . . . 13 ILE CA . 27175 1 56 . 1 1 13 13 ILE N N 15 117.000 0.050 . 1 . . . . . 13 ILE N . 27175 1 57 . 1 1 14 14 THR H H 1 7.522 0.005 . 1 . . . . . 14 THR HN . 27175 1 58 . 1 1 14 14 THR C C 13 172.635 0.050 . 1 . . . . . 14 THR C . 27175 1 59 . 1 1 14 14 THR CA C 13 58.188 0.050 . 1 . . . . . 14 THR CA . 27175 1 60 . 1 1 14 14 THR CB C 13 67.013 0.050 . 1 . . . . . 14 THR CB . 27175 1 61 . 1 1 14 14 THR N N 15 110.107 0.050 . 1 . . . . . 14 THR N . 27175 1 62 . 1 1 15 15 ASP H H 1 8.048 0.005 . 1 . . . . . 15 ASP HN . 27175 1 63 . 1 1 15 15 ASP C C 13 176.122 0.050 . 1 . . . . . 15 ASP C . 27175 1 64 . 1 1 15 15 ASP CA C 13 55.364 0.050 . 1 . . . . . 15 ASP CA . 27175 1 65 . 1 1 15 15 ASP CB C 13 42.640 0.050 . 1 . . . . . 15 ASP CB . 27175 1 66 . 1 1 15 15 ASP N N 15 119.582 0.050 . 1 . . . . . 15 ASP N . 27175 1 67 . 1 1 16 16 THR H H 1 8.830 0.005 . 1 . . . . . 16 THR HN . 27175 1 68 . 1 1 16 16 THR C C 13 174.531 0.050 . 1 . . . . . 16 THR C . 27175 1 69 . 1 1 16 16 THR CA C 13 60.368 0.050 . 1 . . . . . 16 THR CA . 27175 1 70 . 1 1 16 16 THR CB C 13 68.876 0.050 . 1 . . . . . 16 THR CB . 27175 1 71 . 1 1 16 16 THR N N 15 117.747 0.050 . 1 . . . . . 16 THR N . 27175 1 72 . 1 1 17 17 ALA H H 1 8.793 0.005 . 1 . . . . . 17 ALA HN . 27175 1 73 . 1 1 17 17 ALA C C 13 179.584 0.050 . 1 . . . . . 17 ALA C . 27175 1 74 . 1 1 17 17 ALA CA C 13 55.507 0.050 . 1 . . . . . 17 ALA CA . 27175 1 75 . 1 1 17 17 ALA CB C 13 18.933 0.050 . 1 . . . . . 17 ALA CB . 27175 1 76 . 1 1 17 17 ALA N N 15 129.385 0.050 . 1 . . . . . 17 ALA N . 27175 1 77 . 1 1 18 18 GLU H H 1 8.951 0.005 . 1 . . . . . 18 GLU HN . 27175 1 78 . 1 1 18 18 GLU C C 13 178.344 0.050 . 1 . . . . . 18 GLU C . 27175 1 79 . 1 1 18 18 GLU CA C 13 58.535 0.050 . 1 . . . . . 18 GLU CA . 27175 1 80 . 1 1 18 18 GLU CB C 13 28.259 0.050 . 1 . . . . . 18 GLU CB . 27175 1 81 . 1 1 18 18 GLU N N 15 118.177 0.050 . 1 . . . . . 18 GLU N . 27175 1 82 . 1 1 19 19 TYR H H 1 7.284 0.005 . 1 . . . . . 19 TYR HN . 27175 1 83 . 1 1 19 19 TYR C C 13 178.483 0.050 . 1 . . . . . 19 TYR C . 27175 1 84 . 1 1 19 19 TYR CA C 13 58.362 0.050 . 1 . . . . . 19 TYR CA . 27175 1 85 . 1 1 19 19 TYR CB C 13 36.247 0.050 . 1 . . . . . 19 TYR CB . 27175 1 86 . 1 1 19 19 TYR N N 15 119.073 0.050 . 1 . . . . . 19 TYR N . 27175 1 87 . 1 1 20 20 HIS H H 1 8.243 0.005 . 1 . . . . . 20 HIS HN . 27175 1 88 . 1 1 20 20 HIS C C 13 177.288 0.050 . 1 . . . . . 20 HIS C . 27175 1 89 . 1 1 20 20 HIS CA C 13 61.504 0.050 . 1 . . . . . 20 HIS CA . 27175 1 90 . 1 1 20 20 HIS CB C 13 31.012 0.050 . 1 . . . . . 20 HIS CB . 27175 1 91 . 1 1 20 20 HIS N N 15 120.474 0.050 . 1 . . . . . 20 HIS N . 27175 1 92 . 1 1 21 21 PHE H H 1 9.024 0.005 . 1 . . . . . 21 PHE HN . 27175 1 93 . 1 1 21 21 PHE C C 13 176.593 0.050 . 1 . . . . . 21 PHE C . 27175 1 94 . 1 1 21 21 PHE CA C 13 59.784 0.050 . 1 . . . . . 21 PHE CA . 27175 1 95 . 1 1 21 21 PHE CB C 13 37.666 0.050 . 1 . . . . . 21 PHE CB . 27175 1 96 . 1 1 21 21 PHE N N 15 118.649 0.050 . 1 . . . . . 21 PHE N . 27175 1 97 . 1 1 22 22 ARG H H 1 8.382 0.005 . 1 . . . . . 22 ARG HN . 27175 1 98 . 1 1 22 22 ARG C C 13 179.582 0.050 . 1 . . . . . 22 ARG C . 27175 1 99 . 1 1 22 22 ARG CA C 13 59.113 0.050 . 1 . . . . . 22 ARG CA . 27175 1 100 . 1 1 22 22 ARG CB C 13 29.848 0.050 . 1 . . . . . 22 ARG CB . 27175 1 101 . 1 1 22 22 ARG N N 15 118.137 0.050 . 1 . . . . . 22 ARG N . 27175 1 102 . 1 1 23 23 ALA H H 1 8.256 0.005 . 1 . . . . . 23 ALA HN . 27175 1 103 . 1 1 23 23 ALA C C 13 180.116 0.050 . 1 . . . . . 23 ALA C . 27175 1 104 . 1 1 23 23 ALA CA C 13 54.328 0.050 . 1 . . . . . 23 ALA CA . 27175 1 105 . 1 1 23 23 ALA CB C 13 18.285 0.050 . 1 . . . . . 23 ALA CB . 27175 1 106 . 1 1 23 23 ALA N N 15 122.541 0.050 . 1 . . . . . 23 ALA N . 27175 1 107 . 1 1 24 24 TRP H H 1 9.227 0.005 . 1 . . . . . 24 TRP HN . 27175 1 108 . 1 1 24 24 TRP C C 13 178.552 0.050 . 1 . . . . . 24 TRP C . 27175 1 109 . 1 1 24 24 TRP CA C 13 59.376 0.050 . 1 . . . . . 24 TRP CA . 27175 1 110 . 1 1 24 24 TRP CB C 13 29.943 0.050 . 1 . . . . . 24 TRP CB . 27175 1 111 . 1 1 24 24 TRP N N 15 122.421 0.050 . 1 . . . . . 24 TRP N . 27175 1 112 . 1 1 25 25 LYS H H 1 9.132 0.005 . 1 . . . . . 25 LYS HN . 27175 1 113 . 1 1 25 25 LYS C C 13 178.055 0.050 . 1 . . . . . 25 LYS C . 27175 1 114 . 1 1 25 25 LYS CA C 13 59.374 0.050 . 1 . . . . . 25 LYS CA . 27175 1 115 . 1 1 25 25 LYS CB C 13 31.325 0.050 . 1 . . . . . 25 LYS CB . 27175 1 116 . 1 1 25 25 LYS N N 15 121.070 0.050 . 1 . . . . . 25 LYS N . 27175 1 117 . 1 1 26 26 ALA H H 1 7.590 0.005 . 1 . . . . . 26 ALA HN . 27175 1 118 . 1 1 26 26 ALA C C 13 180.481 0.050 . 1 . . . . . 26 ALA C . 27175 1 119 . 1 1 26 26 ALA CA C 13 54.102 0.050 . 1 . . . . . 26 ALA CA . 27175 1 120 . 1 1 26 26 ALA CB C 13 16.991 0.050 . 1 . . . . . 26 ALA CB . 27175 1 121 . 1 1 26 26 ALA N N 15 120.237 0.050 . 1 . . . . . 26 ALA N . 27175 1 122 . 1 1 27 27 LEU H H 1 7.533 0.005 . 1 . . . . . 27 LEU HN . 27175 1 123 . 1 1 27 27 LEU C C 13 178.430 0.050 . 1 . . . . . 27 LEU C . 27175 1 124 . 1 1 27 27 LEU CA C 13 57.029 0.050 . 1 . . . . . 27 LEU CA . 27175 1 125 . 1 1 27 27 LEU CB C 13 41.227 0.050 . 1 . . . . . 27 LEU CB . 27175 1 126 . 1 1 27 27 LEU N N 15 120.880 0.050 . 1 . . . . . 27 LEU N . 27175 1 127 . 1 1 28 28 ALA H H 1 8.908 0.005 . 1 . . . . . 28 ALA HN . 27175 1 128 . 1 1 28 28 ALA C C 13 179.826 0.050 . 1 . . . . . 28 ALA C . 27175 1 129 . 1 1 28 28 ALA CA C 13 54.931 0.050 . 1 . . . . . 28 ALA CA . 27175 1 130 . 1 1 28 28 ALA CB C 13 17.148 0.050 . 1 . . . . . 28 ALA CB . 27175 1 131 . 1 1 28 28 ALA N N 15 121.476 0.050 . 1 . . . . . 28 ALA N . 27175 1 132 . 1 1 29 29 GLU H H 1 8.336 0.005 . 1 . . . . . 29 GLU HN . 27175 1 133 . 1 1 29 29 GLU C C 13 180.055 0.050 . 1 . . . . . 29 GLU C . 27175 1 134 . 1 1 29 29 GLU CA C 13 58.610 0.050 . 1 . . . . . 29 GLU CA . 27175 1 135 . 1 1 29 29 GLU CB C 13 28.206 0.050 . 1 . . . . . 29 GLU CB . 27175 1 136 . 1 1 29 29 GLU N N 15 117.374 0.050 . 1 . . . . . 29 GLU N . 27175 1 137 . 1 1 30 30 GLU H H 1 7.805 0.005 . 1 . . . . . 30 GLU HN . 27175 1 138 . 1 1 30 30 GLU C C 13 178.767 0.050 . 1 . . . . . 30 GLU C . 27175 1 139 . 1 1 30 30 GLU CA C 13 58.768 0.050 . 1 . . . . . 30 GLU CA . 27175 1 140 . 1 1 30 30 GLU CB C 13 28.859 0.050 . 1 . . . . . 30 GLU CB . 27175 1 141 . 1 1 30 30 GLU N N 15 121.388 0.050 . 1 . . . . . 30 GLU N . 27175 1 142 . 1 1 31 31 ILE H H 1 7.702 0.005 . 1 . . . . . 31 ILE HN . 27175 1 143 . 1 1 31 31 ILE C C 13 175.763 0.050 . 1 . . . . . 31 ILE C . 27175 1 144 . 1 1 31 31 ILE CA C 13 60.778 0.050 . 1 . . . . . 31 ILE CA . 27175 1 145 . 1 1 31 31 ILE CB C 13 36.994 0.050 . 1 . . . . . 31 ILE CB . 27175 1 146 . 1 1 31 31 ILE N N 15 111.948 0.050 . 1 . . . . . 31 ILE N . 27175 1 147 . 1 1 32 32 GLY H H 1 7.619 0.005 . 1 . . . . . 32 GLY HN . 27175 1 148 . 1 1 32 32 GLY C C 13 174.368 0.050 . 1 . . . . . 32 GLY C . 27175 1 149 . 1 1 32 32 GLY CA C 13 45.923 0.050 . 1 . . . . . 32 GLY CA . 27175 1 150 . 1 1 32 32 GLY N N 15 110.334 0.050 . 1 . . . . . 32 GLY N . 27175 1 151 . 1 1 33 33 ILE H H 1 8.343 0.005 . 1 . . . . . 33 ILE HN . 27175 1 152 . 1 1 33 33 ILE C C 13 174.915 0.050 . 1 . . . . . 33 ILE C . 27175 1 153 . 1 1 33 33 ILE CA C 13 60.809 0.050 . 1 . . . . . 33 ILE CA . 27175 1 154 . 1 1 33 33 ILE CB C 13 38.643 0.050 . 1 . . . . . 33 ILE CB . 27175 1 155 . 1 1 33 33 ILE N N 15 122.880 0.050 . 1 . . . . . 33 ILE N . 27175 1 156 . 1 1 34 34 ASN H H 1 8.632 0.005 . 1 . . . . . 34 ASN HN . 27175 1 157 . 1 1 34 34 ASN C C 13 174.881 0.050 . 1 . . . . . 34 ASN C . 27175 1 158 . 1 1 34 34 ASN CA C 13 52.264 0.050 . 1 . . . . . 34 ASN CA . 27175 1 159 . 1 1 34 34 ASN CB C 13 39.528 0.050 . 1 . . . . . 34 ASN CB . 27175 1 160 . 1 1 34 34 ASN N N 15 127.193 0.050 . 1 . . . . . 34 ASN N . 27175 1 161 . 1 1 35 35 GLY H H 1 7.948 0.005 . 1 . . . . . 35 GLY HN . 27175 1 162 . 1 1 35 35 GLY C C 13 173.898 0.050 . 1 . . . . . 35 GLY C . 27175 1 163 . 1 1 35 35 GLY CA C 13 44.508 0.050 . 1 . . . . . 35 GLY CA . 27175 1 164 . 1 1 35 35 GLY N N 15 107.562 0.050 . 1 . . . . . 35 GLY N . 27175 1 165 . 1 1 36 36 VAL H H 1 8.474 0.005 . 1 . . . . . 36 VAL HN . 27175 1 166 . 1 1 36 36 VAL C C 13 173.524 0.050 . 1 . . . . . 36 VAL C . 27175 1 167 . 1 1 36 36 VAL CA C 13 62.240 0.050 . 1 . . . . . 36 VAL CA . 27175 1 168 . 1 1 36 36 VAL CB C 13 27.951 0.050 . 1 . . . . . 36 VAL CB . 27175 1 169 . 1 1 36 36 VAL N N 15 123.201 0.050 . 1 . . . . . 36 VAL N . 27175 1 170 . 1 1 37 37 ASP H H 1 7.458 0.005 . 1 . . . . . 37 ASP HN . 27175 1 171 . 1 1 37 37 ASP C C 13 176.261 0.050 . 1 . . . . . 37 ASP C . 27175 1 172 . 1 1 37 37 ASP CA C 13 50.971 0.050 . 1 . . . . . 37 ASP CA . 27175 1 173 . 1 1 37 37 ASP CB C 13 41.880 0.050 . 1 . . . . . 37 ASP CB . 27175 1 174 . 1 1 37 37 ASP N N 15 127.360 0.050 . 1 . . . . . 37 ASP N . 27175 1 175 . 1 1 38 38 ARG H H 1 8.428 0.005 . 1 . . . . . 38 ARG HN . 27175 1 176 . 1 1 38 38 ARG C C 13 178.543 0.050 . 1 . . . . . 38 ARG C . 27175 1 177 . 1 1 38 38 ARG CA C 13 59.409 0.050 . 1 . . . . . 38 ARG CA . 27175 1 178 . 1 1 38 38 ARG CB C 13 28.008 0.050 . 1 . . . . . 38 ARG CB . 27175 1 179 . 1 1 38 38 ARG N N 15 120.113 0.050 . 1 . . . . . 38 ARG N . 27175 1 180 . 1 1 39 39 GLN H H 1 8.002 0.005 . 1 . . . . . 39 GLN HN . 27175 1 181 . 1 1 39 39 GLN C C 13 178.859 0.050 . 1 . . . . . 39 GLN C . 27175 1 182 . 1 1 39 39 GLN CA C 13 58.717 0.050 . 1 . . . . . 39 GLN CA . 27175 1 183 . 1 1 39 39 GLN CB C 13 27.124 0.050 . 1 . . . . . 39 GLN CB . 27175 1 184 . 1 1 39 39 GLN N N 15 120.396 0.050 . 1 . . . . . 39 GLN N . 27175 1 185 . 1 1 40 40 PHE H H 1 8.618 0.005 . 1 . . . . . 40 PHE HN . 27175 1 186 . 1 1 40 40 PHE C C 13 177.690 0.050 . 1 . . . . . 40 PHE C . 27175 1 187 . 1 1 40 40 PHE CA C 13 61.150 0.050 . 1 . . . . . 40 PHE CA . 27175 1 188 . 1 1 40 40 PHE CB C 13 38.583 0.050 . 1 . . . . . 40 PHE CB . 27175 1 189 . 1 1 40 40 PHE N N 15 124.355 0.050 . 1 . . . . . 40 PHE N . 27175 1 190 . 1 1 41 41 ASN H H 1 8.377 0.005 . 1 . . . . . 41 ASN HN . 27175 1 191 . 1 1 41 41 ASN C C 13 177.627 0.050 . 1 . . . . . 41 ASN C . 27175 1 192 . 1 1 41 41 ASN CA C 13 56.224 0.050 . 1 . . . . . 41 ASN CA . 27175 1 193 . 1 1 41 41 ASN CB C 13 39.533 0.050 . 1 . . . . . 41 ASN CB . 27175 1 194 . 1 1 41 41 ASN N N 15 116.833 0.050 . 1 . . . . . 41 ASN N . 27175 1 195 . 1 1 42 42 GLU H H 1 7.709 0.005 . 1 . . . . . 42 GLU HN . 27175 1 196 . 1 1 42 42 GLU C C 13 178.464 0.050 . 1 . . . . . 42 GLU C . 27175 1 197 . 1 1 42 42 GLU CA C 13 58.584 0.050 . 1 . . . . . 42 GLU CA . 27175 1 198 . 1 1 42 42 GLU CB C 13 28.663 0.050 . 1 . . . . . 42 GLU CB . 27175 1 199 . 1 1 42 42 GLU N N 15 120.003 0.050 . 1 . . . . . 42 GLU N . 27175 1 200 . 1 1 43 43 GLN H H 1 7.521 0.005 . 1 . . . . . 43 GLN HN . 27175 1 201 . 1 1 43 43 GLN C C 13 176.130 0.050 . 1 . . . . . 43 GLN C . 27175 1 202 . 1 1 43 43 GLN CA C 13 55.920 0.050 . 1 . . . . . 43 GLN CA . 27175 1 203 . 1 1 43 43 GLN CB C 13 27.439 0.050 . 1 . . . . . 43 GLN CB . 27175 1 204 . 1 1 43 43 GLN N N 15 115.338 0.050 . 1 . . . . . 43 GLN N . 27175 1 205 . 1 1 44 44 LEU H H 1 7.452 0.005 . 1 . . . . . 44 LEU HN . 27175 1 206 . 1 1 44 44 LEU C C 13 178.173 0.050 . 1 . . . . . 44 LEU C . 27175 1 207 . 1 1 44 44 LEU CA C 13 53.637 0.050 . 1 . . . . . 44 LEU CA . 27175 1 208 . 1 1 44 44 LEU CB C 13 38.463 0.050 . 1 . . . . . 44 LEU CB . 27175 1 209 . 1 1 44 44 LEU N N 15 117.976 0.050 . 1 . . . . . 44 LEU N . 27175 1 210 . 1 1 45 45 LYS H H 1 6.764 0.005 . 1 . . . . . 45 LYS HN . 27175 1 211 . 1 1 45 45 LYS C C 13 177.099 0.050 . 1 . . . . . 45 LYS C . 27175 1 212 . 1 1 45 45 LYS CA C 13 58.346 0.050 . 1 . . . . . 45 LYS CA . 27175 1 213 . 1 1 45 45 LYS CB C 13 32.151 0.050 . 1 . . . . . 45 LYS CB . 27175 1 214 . 1 1 45 45 LYS N N 15 123.069 0.050 . 1 . . . . . 45 LYS N . 27175 1 215 . 1 1 46 46 GLY H H 1 9.636 0.005 . 1 . . . . . 46 GLY HN . 27175 1 216 . 1 1 46 46 GLY C C 13 171.173 0.050 . 1 . . . . . 46 GLY C . 27175 1 217 . 1 1 46 46 GLY CA C 13 46.161 0.050 . 1 . . . . . 46 GLY CA . 27175 1 218 . 1 1 46 46 GLY N N 15 115.793 0.050 . 1 . . . . . 46 GLY N . 27175 1 219 . 1 1 47 47 VAL H H 1 7.086 0.005 . 1 . . . . . 47 VAL HN . 27175 1 220 . 1 1 47 47 VAL C C 13 175.979 0.050 . 1 . . . . . 47 VAL C . 27175 1 221 . 1 1 47 47 VAL CA C 13 61.416 0.050 . 1 . . . . . 47 VAL CA . 27175 1 222 . 1 1 47 47 VAL CB C 13 31.068 0.050 . 1 . . . . . 47 VAL CB . 27175 1 223 . 1 1 47 47 VAL N N 15 120.363 0.050 . 1 . . . . . 47 VAL N . 27175 1 224 . 1 1 48 48 SER H H 1 9.511 0.005 . 1 . . . . . 48 SER HN . 27175 1 225 . 1 1 48 48 SER C C 13 174.762 0.050 . 1 . . . . . 48 SER C . 27175 1 226 . 1 1 48 48 SER CA C 13 58.029 0.050 . 1 . . . . . 48 SER CA . 27175 1 227 . 1 1 48 48 SER CB C 13 65.526 0.050 . 1 . . . . . 48 SER CB . 27175 1 228 . 1 1 48 48 SER N N 15 123.672 0.050 . 1 . . . . . 48 SER N . 27175 1 229 . 1 1 49 49 ARG H H 1 9.163 0.005 . 1 . . . . . 49 ARG HN . 27175 1 230 . 1 1 49 49 ARG C C 13 178.089 0.050 . 1 . . . . . 49 ARG C . 27175 1 231 . 1 1 49 49 ARG CA C 13 59.452 0.050 . 1 . . . . . 49 ARG CA . 27175 1 232 . 1 1 49 49 ARG CB C 13 30.802 0.050 . 1 . . . . . 49 ARG CB . 27175 1 233 . 1 1 49 49 ARG N N 15 126.972 0.050 . 1 . . . . . 49 ARG N . 27175 1 234 . 1 1 50 50 GLU H H 1 8.988 0.005 . 1 . . . . . 50 GLU HN . 27175 1 235 . 1 1 50 50 GLU C C 13 178.381 0.050 . 1 . . . . . 50 GLU C . 27175 1 236 . 1 1 50 50 GLU CA C 13 61.175 0.050 . 1 . . . . . 50 GLU CA . 27175 1 237 . 1 1 50 50 GLU CB C 13 27.740 0.050 . 1 . . . . . 50 GLU CB . 27175 1 238 . 1 1 50 50 GLU N N 15 117.557 0.050 . 1 . . . . . 50 GLU N . 27175 1 239 . 1 1 51 51 ASP H H 1 8.083 0.005 . 1 . . . . . 51 ASP HN . 27175 1 240 . 1 1 51 51 ASP C C 13 179.451 0.050 . 1 . . . . . 51 ASP C . 27175 1 241 . 1 1 51 51 ASP CA C 13 56.696 0.050 . 1 . . . . . 51 ASP CA . 27175 1 242 . 1 1 51 51 ASP CB C 13 39.251 0.050 . 1 . . . . . 51 ASP CB . 27175 1 243 . 1 1 51 51 ASP N N 15 121.130 0.050 . 1 . . . . . 51 ASP N . 27175 1 244 . 1 1 52 52 SER H H 1 8.523 0.005 . 1 . . . . . 52 SER HN . 27175 1 245 . 1 1 52 52 SER C C 13 173.857 0.050 . 1 . . . . . 52 SER C . 27175 1 246 . 1 1 52 52 SER CA C 13 62.302 0.050 . 1 . . . . . 52 SER CA . 27175 1 247 . 1 1 52 52 SER N N 15 120.044 0.050 . 1 . . . . . 52 SER N . 27175 1 248 . 1 1 53 53 LEU H H 1 7.721 0.005 . 1 . . . . . 53 LEU HN . 27175 1 249 . 1 1 53 53 LEU C C 13 178.109 0.050 . 1 . . . . . 53 LEU C . 27175 1 250 . 1 1 53 53 LEU CA C 13 56.730 0.050 . 1 . . . . . 53 LEU CA . 27175 1 251 . 1 1 53 53 LEU CB C 13 38.395 0.050 . 1 . . . . . 53 LEU CB . 27175 1 252 . 1 1 53 53 LEU N N 15 122.208 0.050 . 1 . . . . . 53 LEU N . 27175 1 253 . 1 1 54 54 GLN H H 1 8.199 0.005 . 1 . . . . . 54 GLN HN . 27175 1 254 . 1 1 54 54 GLN C C 13 177.050 0.050 . 1 . . . . . 54 GLN C . 27175 1 255 . 1 1 54 54 GLN CA C 13 58.159 0.050 . 1 . . . . . 54 GLN CA . 27175 1 256 . 1 1 54 54 GLN CB C 13 27.980 0.050 . 1 . . . . . 54 GLN CB . 27175 1 257 . 1 1 54 54 GLN N N 15 118.302 0.050 . 1 . . . . . 54 GLN N . 27175 1 258 . 1 1 55 55 LYS H H 1 7.663 0.005 . 1 . . . . . 55 LYS HN . 27175 1 259 . 1 1 55 55 LYS C C 13 179.343 0.050 . 1 . . . . . 55 LYS C . 27175 1 260 . 1 1 55 55 LYS CA C 13 59.309 0.050 . 1 . . . . . 55 LYS CA . 27175 1 261 . 1 1 55 55 LYS CB C 13 31.468 0.050 . 1 . . . . . 55 LYS CB . 27175 1 262 . 1 1 55 55 LYS N N 15 118.690 0.050 . 1 . . . . . 55 LYS N . 27175 1 263 . 1 1 56 56 ILE H H 1 7.582 0.005 . 1 . . . . . 56 ILE HN . 27175 1 264 . 1 1 56 56 ILE C C 13 177.356 0.050 . 1 . . . . . 56 ILE C . 27175 1 265 . 1 1 56 56 ILE CA C 13 64.858 0.050 . 1 . . . . . 56 ILE CA . 27175 1 266 . 1 1 56 56 ILE CB C 13 37.175 0.050 . 1 . . . . . 56 ILE CB . 27175 1 267 . 1 1 56 56 ILE N N 15 121.149 0.050 . 1 . . . . . 56 ILE N . 27175 1 268 . 1 1 57 57 LEU H H 1 8.494 0.005 . 1 . . . . . 57 LEU HN . 27175 1 269 . 1 1 57 57 LEU C C 13 180.927 0.050 . 1 . . . . . 57 LEU C . 27175 1 270 . 1 1 57 57 LEU CA C 13 57.624 0.050 . 1 . . . . . 57 LEU CA . 27175 1 271 . 1 1 57 57 LEU CB C 13 38.779 0.050 . 1 . . . . . 57 LEU CB . 27175 1 272 . 1 1 57 57 LEU N N 15 119.847 0.050 . 1 . . . . . 57 LEU N . 27175 1 273 . 1 1 58 58 ASP H H 1 8.685 0.005 . 1 . . . . . 58 ASP HN . 27175 1 274 . 1 1 58 58 ASP C C 13 179.126 0.050 . 1 . . . . . 58 ASP C . 27175 1 275 . 1 1 58 58 ASP CA C 13 56.225 0.050 . 1 . . . . . 58 ASP CA . 27175 1 276 . 1 1 58 58 ASP CB C 13 39.456 0.050 . 1 . . . . . 58 ASP CB . 27175 1 277 . 1 1 58 58 ASP N N 15 119.587 0.050 . 1 . . . . . 58 ASP N . 27175 1 278 . 1 1 59 59 LEU H H 1 7.726 0.005 . 1 . . . . . 59 LEU HN . 27175 1 279 . 1 1 59 59 LEU C C 13 178.231 0.050 . 1 . . . . . 59 LEU C . 27175 1 280 . 1 1 59 59 LEU CA C 13 57.240 0.050 . 1 . . . . . 59 LEU CA . 27175 1 281 . 1 1 59 59 LEU CB C 13 40.786 0.050 . 1 . . . . . 59 LEU CB . 27175 1 282 . 1 1 59 59 LEU N N 15 123.029 0.050 . 1 . . . . . 59 LEU N . 27175 1 283 . 1 1 60 60 ALA H H 1 7.119 0.005 . 1 . . . . . 60 ALA HN . 27175 1 284 . 1 1 60 60 ALA C C 13 175.839 0.050 . 1 . . . . . 60 ALA C . 27175 1 285 . 1 1 60 60 ALA CA C 13 49.970 0.050 . 1 . . . . . 60 ALA CA . 27175 1 286 . 1 1 60 60 ALA CB C 13 20.348 0.050 . 1 . . . . . 60 ALA CB . 27175 1 287 . 1 1 60 60 ALA N N 15 119.200 0.050 . 1 . . . . . 60 ALA N . 27175 1 288 . 1 1 61 61 ASP H H 1 7.870 0.005 . 1 . . . . . 61 ASP HN . 27175 1 289 . 1 1 61 61 ASP C C 13 174.597 0.050 . 1 . . . . . 61 ASP C . 27175 1 290 . 1 1 61 61 ASP CA C 13 54.925 0.050 . 1 . . . . . 61 ASP CA . 27175 1 291 . 1 1 61 61 ASP CB C 13 39.367 0.050 . 1 . . . . . 61 ASP CB . 27175 1 292 . 1 1 61 61 ASP N N 15 120.964 0.050 . 1 . . . . . 61 ASP N . 27175 1 293 . 1 1 62 62 LYS H H 1 7.797 0.005 . 1 . . . . . 62 LYS HN . 27175 1 294 . 1 1 62 62 LYS C C 13 175.382 0.050 . 1 . . . . . 62 LYS C . 27175 1 295 . 1 1 62 62 LYS CA C 13 55.450 0.050 . 1 . . . . . 62 LYS CA . 27175 1 296 . 1 1 62 62 LYS CB C 13 32.834 0.050 . 1 . . . . . 62 LYS CB . 27175 1 297 . 1 1 62 62 LYS N N 15 118.817 0.050 . 1 . . . . . 62 LYS N . 27175 1 298 . 1 1 63 63 LYS H H 1 8.552 0.005 . 1 . . . . . 63 LYS HN . 27175 1 299 . 1 1 63 63 LYS C C 13 176.129 0.050 . 1 . . . . . 63 LYS C . 27175 1 300 . 1 1 63 63 LYS CA C 13 54.236 0.050 . 1 . . . . . 63 LYS CA . 27175 1 301 . 1 1 63 63 LYS CB C 13 32.032 0.050 . 1 . . . . . 63 LYS CB . 27175 1 302 . 1 1 63 63 LYS N N 15 127.354 0.050 . 1 . . . . . 63 LYS N . 27175 1 303 . 1 1 64 64 VAL H H 1 8.438 0.005 . 1 . . . . . 64 VAL HN . 27175 1 304 . 1 1 64 64 VAL C C 13 175.620 0.050 . 1 . . . . . 64 VAL C . 27175 1 305 . 1 1 64 64 VAL CA C 13 58.097 0.050 . 1 . . . . . 64 VAL CA . 27175 1 306 . 1 1 64 64 VAL CB C 13 34.333 0.050 . 1 . . . . . 64 VAL CB . 27175 1 307 . 1 1 64 64 VAL N N 15 116.945 0.050 . 1 . . . . . 64 VAL N . 27175 1 308 . 1 1 65 65 SER H H 1 9.051 0.005 . 1 . . . . . 65 SER HN . 27175 1 309 . 1 1 65 65 SER C C 13 174.421 0.050 . 1 . . . . . 65 SER C . 27175 1 310 . 1 1 65 65 SER CA C 13 56.989 0.050 . 1 . . . . . 65 SER CA . 27175 1 311 . 1 1 65 65 SER CB C 13 64.594 0.050 . 1 . . . . . 65 SER CB . 27175 1 312 . 1 1 65 65 SER N N 15 119.904 0.050 . 1 . . . . . 65 SER N . 27175 1 313 . 1 1 66 66 ALA H H 1 8.948 0.005 . 1 . . . . . 66 ALA HN . 27175 1 314 . 1 1 66 66 ALA C C 13 180.850 0.050 . 1 . . . . . 66 ALA C . 27175 1 315 . 1 1 66 66 ALA CA C 13 54.909 0.050 . 1 . . . . . 66 ALA CA . 27175 1 316 . 1 1 66 66 ALA CB C 13 17.081 0.050 . 1 . . . . . 66 ALA CB . 27175 1 317 . 1 1 66 66 ALA N N 15 124.616 0.050 . 1 . . . . . 66 ALA N . 27175 1 318 . 1 1 67 67 GLU H H 1 8.636 0.005 . 1 . . . . . 67 GLU HN . 27175 1 319 . 1 1 67 67 GLU C C 13 179.256 0.050 . 1 . . . . . 67 GLU C . 27175 1 320 . 1 1 67 67 GLU CA C 13 59.328 0.050 . 1 . . . . . 67 GLU CA . 27175 1 321 . 1 1 67 67 GLU CB C 13 28.349 0.050 . 1 . . . . . 67 GLU CB . 27175 1 322 . 1 1 67 67 GLU N N 15 118.292 0.050 . 1 . . . . . 67 GLU N . 27175 1 323 . 1 1 68 68 GLU H H 1 7.923 0.005 . 1 . . . . . 68 GLU HN . 27175 1 324 . 1 1 68 68 GLU C C 13 178.325 0.050 . 1 . . . . . 68 GLU C . 27175 1 325 . 1 1 68 68 GLU CA C 13 58.596 0.050 . 1 . . . . . 68 GLU CA . 27175 1 326 . 1 1 68 68 GLU CB C 13 29.343 0.050 . 1 . . . . . 68 GLU CB . 27175 1 327 . 1 1 68 68 GLU N N 15 123.197 0.050 . 1 . . . . . 68 GLU N . 27175 1 328 . 1 1 69 69 PHE H H 1 8.902 0.005 . 1 . . . . . 69 PHE HN . 27175 1 329 . 1 1 69 69 PHE C C 13 176.523 0.050 . 1 . . . . . 69 PHE C . 27175 1 330 . 1 1 69 69 PHE CA C 13 61.817 0.050 . 1 . . . . . 69 PHE CA . 27175 1 331 . 1 1 69 69 PHE CB C 13 38.813 0.050 . 1 . . . . . 69 PHE CB . 27175 1 332 . 1 1 69 69 PHE N N 15 121.831 0.050 . 1 . . . . . 69 PHE N . 27175 1 333 . 1 1 70 70 LYS H H 1 7.680 0.005 . 1 . . . . . 70 LYS HN . 27175 1 334 . 1 1 70 70 LYS C C 13 179.823 0.050 . 1 . . . . . 70 LYS C . 27175 1 335 . 1 1 70 70 LYS CA C 13 58.971 0.050 . 1 . . . . . 70 LYS CA . 27175 1 336 . 1 1 70 70 LYS CB C 13 31.678 0.050 . 1 . . . . . 70 LYS CB . 27175 1 337 . 1 1 70 70 LYS N N 15 116.427 0.050 . 1 . . . . . 70 LYS N . 27175 1 338 . 1 1 71 71 GLU H H 1 7.805 0.005 . 1 . . . . . 71 GLU HN . 27175 1 339 . 1 1 71 71 GLU C C 13 178.692 0.050 . 1 . . . . . 71 GLU C . 27175 1 340 . 1 1 71 71 GLU CA C 13 58.637 0.050 . 1 . . . . . 71 GLU CA . 27175 1 341 . 1 1 71 71 GLU CB C 13 28.335 0.050 . 1 . . . . . 71 GLU CB . 27175 1 342 . 1 1 71 71 GLU N N 15 121.586 0.050 . 1 . . . . . 71 GLU N . 27175 1 343 . 1 1 72 72 LEU H H 1 8.495 0.005 . 1 . . . . . 72 LEU HN . 27175 1 344 . 1 1 72 72 LEU C C 13 178.051 0.050 . 1 . . . . . 72 LEU C . 27175 1 345 . 1 1 72 72 LEU CA C 13 57.463 0.050 . 1 . . . . . 72 LEU CA . 27175 1 346 . 1 1 72 72 LEU CB C 13 41.310 0.050 . 1 . . . . . 72 LEU CB . 27175 1 347 . 1 1 72 72 LEU N N 15 122.168 0.050 . 1 . . . . . 72 LEU N . 27175 1 348 . 1 1 73 73 ALA H H 1 7.741 0.005 . 1 . . . . . 73 ALA HN . 27175 1 349 . 1 1 73 73 ALA C C 13 178.871 0.050 . 1 . . . . . 73 ALA C . 27175 1 350 . 1 1 73 73 ALA CA C 13 54.935 0.050 . 1 . . . . . 73 ALA CA . 27175 1 351 . 1 1 73 73 ALA CB C 13 15.976 0.050 . 1 . . . . . 73 ALA CB . 27175 1 352 . 1 1 73 73 ALA N N 15 120.489 0.050 . 1 . . . . . 73 ALA N . 27175 1 353 . 1 1 74 74 LYS H H 1 7.746 0.005 . 1 . . . . . 74 LYS HN . 27175 1 354 . 1 1 74 74 LYS C C 13 178.150 0.050 . 1 . . . . . 74 LYS C . 27175 1 355 . 1 1 74 74 LYS CA C 13 58.945 0.050 . 1 . . . . . 74 LYS CA . 27175 1 356 . 1 1 74 74 LYS CB C 13 31.435 0.050 . 1 . . . . . 74 LYS CB . 27175 1 357 . 1 1 74 74 LYS N N 15 119.361 0.050 . 1 . . . . . 74 LYS N . 27175 1 358 . 1 1 75 75 ARG H H 1 8.325 0.005 . 1 . . . . . 75 ARG HN . 27175 1 359 . 1 1 75 75 ARG C C 13 179.464 0.050 . 1 . . . . . 75 ARG C . 27175 1 360 . 1 1 75 75 ARG CA C 13 59.143 0.050 . 1 . . . . . 75 ARG CA . 27175 1 361 . 1 1 75 75 ARG CB C 13 29.408 0.050 . 1 . . . . . 75 ARG CB . 27175 1 362 . 1 1 75 75 ARG N N 15 121.659 0.050 . 1 . . . . . 75 ARG N . 27175 1 363 . 1 1 76 76 LYS H H 1 7.850 0.005 . 1 . . . . . 76 LYS HN . 27175 1 364 . 1 1 76 76 LYS C C 13 179.109 0.050 . 1 . . . . . 76 LYS C . 27175 1 365 . 1 1 76 76 LYS CA C 13 58.626 0.050 . 1 . . . . . 76 LYS CA . 27175 1 366 . 1 1 76 76 LYS CB C 13 29.415 0.050 . 1 . . . . . 76 LYS CB . 27175 1 367 . 1 1 76 76 LYS N N 15 119.968 0.050 . 1 . . . . . 76 LYS N . 27175 1 368 . 1 1 77 77 ASN H H 1 8.265 0.005 . 1 . . . . . 77 ASN HN . 27175 1 369 . 1 1 77 77 ASN C C 13 175.727 0.050 . 1 . . . . . 77 ASN C . 27175 1 370 . 1 1 77 77 ASN CA C 13 56.932 0.050 . 1 . . . . . 77 ASN CA . 27175 1 371 . 1 1 77 77 ASN CB C 13 38.272 0.050 . 1 . . . . . 77 ASN CB . 27175 1 372 . 1 1 77 77 ASN N N 15 119.365 0.050 . 1 . . . . . 77 ASN N . 27175 1 373 . 1 1 78 78 ASP H H 1 8.963 0.005 . 1 . . . . . 78 ASP HN . 27175 1 374 . 1 1 78 78 ASP C C 13 178.940 0.050 . 1 . . . . . 78 ASP C . 27175 1 375 . 1 1 78 78 ASP CA C 13 56.811 0.050 . 1 . . . . . 78 ASP CA . 27175 1 376 . 1 1 78 78 ASP CB C 13 39.158 0.050 . 1 . . . . . 78 ASP CB . 27175 1 377 . 1 1 78 78 ASP N N 15 119.814 0.050 . 1 . . . . . 78 ASP N . 27175 1 378 . 1 1 79 79 ASN H H 1 7.316 0.005 . 1 . . . . . 79 ASN HN . 27175 1 379 . 1 1 79 79 ASN C C 13 176.563 0.050 . 1 . . . . . 79 ASN C . 27175 1 380 . 1 1 79 79 ASN CA C 13 54.895 0.050 . 1 . . . . . 79 ASN CA . 27175 1 381 . 1 1 79 79 ASN CB C 13 37.767 0.050 . 1 . . . . . 79 ASN CB . 27175 1 382 . 1 1 79 79 ASN N N 15 118.879 0.050 . 1 . . . . . 79 ASN N . 27175 1 383 . 1 1 80 80 TYR H H 1 8.377 0.005 . 1 . . . . . 80 TYR HN . 27175 1 384 . 1 1 80 80 TYR C C 13 176.303 0.050 . 1 . . . . . 80 TYR C . 27175 1 385 . 1 1 80 80 TYR CA C 13 61.511 0.050 . 1 . . . . . 80 TYR CA . 27175 1 386 . 1 1 80 80 TYR CB C 13 38.137 0.050 . 1 . . . . . 80 TYR CB . 27175 1 387 . 1 1 80 80 TYR N N 15 122.541 0.050 . 1 . . . . . 80 TYR N . 27175 1 388 . 1 1 81 81 VAL H H 1 9.045 0.005 . 1 . . . . . 81 VAL HN . 27175 1 389 . 1 1 81 81 VAL C C 13 178.489 0.050 . 1 . . . . . 81 VAL C . 27175 1 390 . 1 1 81 81 VAL CA C 13 65.436 0.050 . 1 . . . . . 81 VAL CA . 27175 1 391 . 1 1 81 81 VAL CB C 13 30.325 0.050 . 1 . . . . . 81 VAL CB . 27175 1 392 . 1 1 81 81 VAL N N 15 119.501 0.050 . 1 . . . . . 81 VAL N . 27175 1 393 . 1 1 82 82 LYS H H 1 7.073 0.005 . 1 . . . . . 82 LYS HN . 27175 1 394 . 1 1 82 82 LYS C C 13 179.361 0.050 . 1 . . . . . 82 LYS C . 27175 1 395 . 1 1 82 82 LYS CA C 13 58.736 0.050 . 1 . . . . . 82 LYS CA . 27175 1 396 . 1 1 82 82 LYS CB C 13 31.134 0.050 . 1 . . . . . 82 LYS CB . 27175 1 397 . 1 1 82 82 LYS N N 15 119.374 0.050 . 1 . . . . . 82 LYS N . 27175 1 398 . 1 1 83 83 MET H H 1 7.421 0.005 . 1 . . . . . 83 MET HN . 27175 1 399 . 1 1 83 83 MET C C 13 177.976 0.050 . 1 . . . . . 83 MET C . 27175 1 400 . 1 1 83 83 MET CA C 13 58.117 0.050 . 1 . . . . . 83 MET CA . 27175 1 401 . 1 1 83 83 MET CB C 13 31.741 0.050 . 1 . . . . . 83 MET CB . 27175 1 402 . 1 1 83 83 MET N N 15 118.300 0.050 . 1 . . . . . 83 MET N . 27175 1 403 . 1 1 84 84 ILE H H 1 7.193 0.005 . 1 . . . . . 84 ILE HN . 27175 1 404 . 1 1 84 84 ILE C C 13 176.082 0.050 . 1 . . . . . 84 ILE C . 27175 1 405 . 1 1 84 84 ILE CA C 13 62.247 0.050 . 1 . . . . . 84 ILE CA . 27175 1 406 . 1 1 84 84 ILE CB C 13 35.894 0.050 . 1 . . . . . 84 ILE CB . 27175 1 407 . 1 1 84 84 ILE N N 15 109.334 0.050 . 1 . . . . . 84 ILE N . 27175 1 408 . 1 1 85 85 GLN H H 1 6.954 0.005 . 1 . . . . . 85 GLN HN . 27175 1 409 . 1 1 85 85 GLN C C 13 176.090 0.050 . 1 . . . . . 85 GLN C . 27175 1 410 . 1 1 85 85 GLN CA C 13 57.377 0.050 . 1 . . . . . 85 GLN CA . 27175 1 411 . 1 1 85 85 GLN CB C 13 27.702 0.050 . 1 . . . . . 85 GLN CB . 27175 1 412 . 1 1 85 85 GLN N N 15 118.556 0.050 . 1 . . . . . 85 GLN N . 27175 1 413 . 1 1 86 86 ASP H H 1 7.378 0.005 . 1 . . . . . 86 ASP HN . 27175 1 414 . 1 1 86 86 ASP C C 13 176.818 0.050 . 1 . . . . . 86 ASP C . 27175 1 415 . 1 1 86 86 ASP CA C 13 53.561 0.050 . 1 . . . . . 86 ASP CA . 27175 1 416 . 1 1 86 86 ASP CB C 13 40.618 0.050 . 1 . . . . . 86 ASP CB . 27175 1 417 . 1 1 86 86 ASP N N 15 114.398 0.050 . 1 . . . . . 86 ASP N . 27175 1 418 . 1 1 87 87 VAL H H 1 7.173 0.005 . 1 . . . . . 87 VAL HN . 27175 1 419 . 1 1 87 87 VAL C C 13 174.130 0.050 . 1 . . . . . 87 VAL C . 27175 1 420 . 1 1 87 87 VAL CA C 13 63.516 0.050 . 1 . . . . . 87 VAL CA . 27175 1 421 . 1 1 87 87 VAL CB C 13 30.262 0.050 . 1 . . . . . 87 VAL CB . 27175 1 422 . 1 1 87 87 VAL N N 15 124.811 0.050 . 1 . . . . . 87 VAL N . 27175 1 423 . 1 1 88 88 SER H H 1 9.344 0.005 . 1 . . . . . 88 SER HN . 27175 1 424 . 1 1 88 88 SER C C 13 173.776 0.050 . 1 . . . . . 88 SER C . 27175 1 425 . 1 1 88 88 SER CA C 13 57.097 0.050 . 1 . . . . . 88 SER CA . 27175 1 426 . 1 1 88 88 SER CB C 13 65.436 0.050 . 1 . . . . . 88 SER CB . 27175 1 427 . 1 1 88 88 SER N N 15 126.525 0.050 . 1 . . . . . 88 SER N . 27175 1 428 . 1 1 89 89 PRO C C 13 177.457 0.050 . 1 . . . . . 89 PRO C . 27175 1 429 . 1 1 89 89 PRO CA C 13 64.738 0.050 . 1 . . . . . 89 PRO CA . 27175 1 430 . 1 1 90 90 ALA H H 1 7.793 0.005 . 1 . . . . . 90 ALA HN . 27175 1 431 . 1 1 90 90 ALA C C 13 177.847 0.050 . 1 . . . . . 90 ALA C . 27175 1 432 . 1 1 90 90 ALA CA C 13 53.092 0.050 . 1 . . . . . 90 ALA CA . 27175 1 433 . 1 1 90 90 ALA CB C 13 17.465 0.050 . 1 . . . . . 90 ALA CB . 27175 1 434 . 1 1 90 90 ALA N N 15 120.167 0.050 . 1 . . . . . 90 ALA N . 27175 1 435 . 1 1 91 91 ASP H H 1 8.139 0.005 . 1 . . . . . 91 ASP HN . 27175 1 436 . 1 1 91 91 ASP C C 13 176.551 0.050 . 1 . . . . . 91 ASP C . 27175 1 437 . 1 1 91 91 ASP CA C 13 55.111 0.050 . 1 . . . . . 91 ASP CA . 27175 1 438 . 1 1 91 91 ASP CB C 13 40.932 0.050 . 1 . . . . . 91 ASP CB . 27175 1 439 . 1 1 91 91 ASP N N 15 116.201 0.050 . 1 . . . . . 91 ASP N . 27175 1 440 . 1 1 92 92 VAL H H 1 7.162 0.005 . 1 . . . . . 92 VAL HN . 27175 1 441 . 1 1 92 92 VAL C C 13 176.843 0.050 . 1 . . . . . 92 VAL C . 27175 1 442 . 1 1 92 92 VAL CA C 13 63.291 0.050 . 1 . . . . . 92 VAL CA . 27175 1 443 . 1 1 92 92 VAL CB C 13 30.828 0.050 . 1 . . . . . 92 VAL CB . 27175 1 444 . 1 1 92 92 VAL N N 15 123.827 0.050 . 1 . . . . . 92 VAL N . 27175 1 445 . 1 1 93 93 TYR H H 1 9.170 0.005 . 1 . . . . . 93 TYR HN . 27175 1 446 . 1 1 93 93 TYR C C 13 175.050 0.050 . 1 . . . . . 93 TYR C . 27175 1 447 . 1 1 93 93 TYR CA C 13 54.349 0.050 . 1 . . . . . 93 TYR CA . 27175 1 448 . 1 1 93 93 TYR CB C 13 33.855 0.050 . 1 . . . . . 93 TYR CB . 27175 1 449 . 1 1 93 93 TYR N N 15 132.204 0.050 . 1 . . . . . 93 TYR N . 27175 1 450 . 1 1 94 94 PRO C C 13 177.246 0.050 . 1 . . . . . 94 PRO C . 27175 1 451 . 1 1 94 94 PRO CA C 13 63.131 0.050 . 1 . . . . . 94 PRO CA . 27175 1 452 . 1 1 94 94 PRO CB C 13 31.344 0.050 . 1 . . . . . 94 PRO CB . 27175 1 453 . 1 1 95 95 GLY H H 1 8.513 0.005 . 1 . . . . . 95 GLY HN . 27175 1 454 . 1 1 95 95 GLY C C 13 175.841 0.050 . 1 . . . . . 95 GLY C . 27175 1 455 . 1 1 95 95 GLY CA C 13 45.590 0.050 . 1 . . . . . 95 GLY CA . 27175 1 456 . 1 1 95 95 GLY N N 15 111.597 0.050 . 1 . . . . . 95 GLY N . 27175 1 457 . 1 1 96 96 ILE H H 1 7.237 0.005 . 1 . . . . . 96 ILE HN . 27175 1 458 . 1 1 96 96 ILE C C 13 176.798 0.050 . 1 . . . . . 96 ILE C . 27175 1 459 . 1 1 96 96 ILE CA C 13 61.048 0.050 . 1 . . . . . 96 ILE CA . 27175 1 460 . 1 1 96 96 ILE CB C 13 33.682 0.050 . 1 . . . . . 96 ILE CB . 27175 1 461 . 1 1 96 96 ILE N N 15 122.110 0.050 . 1 . . . . . 96 ILE N . 27175 1 462 . 1 1 97 97 LEU H H 1 8.833 0.005 . 1 . . . . . 97 LEU HN . 27175 1 463 . 1 1 97 97 LEU C C 13 177.883 0.050 . 1 . . . . . 97 LEU C . 27175 1 464 . 1 1 97 97 LEU CA C 13 58.008 0.050 . 1 . . . . . 97 LEU CA . 27175 1 465 . 1 1 97 97 LEU CB C 13 40.285 0.050 . 1 . . . . . 97 LEU CB . 27175 1 466 . 1 1 97 97 LEU N N 15 121.706 0.050 . 1 . . . . . 97 LEU N . 27175 1 467 . 1 1 98 98 GLN H H 1 8.663 0.005 . 1 . . . . . 98 GLN HN . 27175 1 468 . 1 1 98 98 GLN C C 13 177.262 0.050 . 1 . . . . . 98 GLN C . 27175 1 469 . 1 1 98 98 GLN CA C 13 57.498 0.050 . 1 . . . . . 98 GLN CA . 27175 1 470 . 1 1 98 98 GLN CB C 13 27.544 0.050 . 1 . . . . . 98 GLN CB . 27175 1 471 . 1 1 98 98 GLN N N 15 117.975 0.050 . 1 . . . . . 98 GLN N . 27175 1 472 . 1 1 99 99 LEU H H 1 7.885 0.005 . 1 . . . . . 99 LEU HN . 27175 1 473 . 1 1 99 99 LEU C C 13 178.359 0.050 . 1 . . . . . 99 LEU C . 27175 1 474 . 1 1 99 99 LEU CA C 13 57.699 0.050 . 1 . . . . . 99 LEU CA . 27175 1 475 . 1 1 99 99 LEU CB C 13 39.690 0.050 . 1 . . . . . 99 LEU CB . 27175 1 476 . 1 1 99 99 LEU N N 15 120.253 0.050 . 1 . . . . . 99 LEU N . 27175 1 477 . 1 1 100 100 LEU H H 1 8.405 0.005 . 1 . . . . . 100 LEU HN . 27175 1 478 . 1 1 100 100 LEU C C 13 178.929 0.050 . 1 . . . . . 100 LEU C . 27175 1 479 . 1 1 100 100 LEU CA C 13 57.828 0.050 . 1 . . . . . 100 LEU CA . 27175 1 480 . 1 1 100 100 LEU CB C 13 39.618 0.050 . 1 . . . . . 100 LEU CB . 27175 1 481 . 1 1 100 100 LEU N N 15 119.592 0.050 . 1 . . . . . 100 LEU N . 27175 1 482 . 1 1 101 101 LYS H H 1 7.936 0.005 . 1 . . . . . 101 LYS HN . 27175 1 483 . 1 1 101 101 LYS C C 13 180.108 0.050 . 1 . . . . . 101 LYS C . 27175 1 484 . 1 1 101 101 LYS CA C 13 59.883 0.050 . 1 . . . . . 101 LYS CA . 27175 1 485 . 1 1 101 101 LYS CB C 13 31.792 0.050 . 1 . . . . . 101 LYS CB . 27175 1 486 . 1 1 101 101 LYS N N 15 118.185 0.050 . 1 . . . . . 101 LYS N . 27175 1 487 . 1 1 102 102 ASP H H 1 8.850 0.005 . 1 . . . . . 102 ASP HN . 27175 1 488 . 1 1 102 102 ASP C C 13 179.675 0.050 . 1 . . . . . 102 ASP C . 27175 1 489 . 1 1 102 102 ASP CA C 13 56.986 0.050 . 1 . . . . . 102 ASP CA . 27175 1 490 . 1 1 102 102 ASP CB C 13 39.419 0.050 . 1 . . . . . 102 ASP CB . 27175 1 491 . 1 1 102 102 ASP N N 15 123.189 0.050 . 1 . . . . . 102 ASP N . 27175 1 492 . 1 1 103 103 LEU H H 1 9.391 0.005 . 1 . . . . . 103 LEU HN . 27175 1 493 . 1 1 103 103 LEU C C 13 178.930 0.050 . 1 . . . . . 103 LEU C . 27175 1 494 . 1 1 103 103 LEU CA C 13 58.150 0.050 . 1 . . . . . 103 LEU CA . 27175 1 495 . 1 1 103 103 LEU CB C 13 39.719 0.050 . 1 . . . . . 103 LEU CB . 27175 1 496 . 1 1 103 103 LEU N N 15 124.033 0.050 . 1 . . . . . 103 LEU N . 27175 1 497 . 1 1 104 104 ARG H H 1 8.319 0.005 . 1 . . . . . 104 ARG HN . 27175 1 498 . 1 1 104 104 ARG C C 13 181.743 0.050 . 1 . . . . . 104 ARG C . 27175 1 499 . 1 1 104 104 ARG CA C 13 59.156 0.050 . 1 . . . . . 104 ARG CA . 27175 1 500 . 1 1 104 104 ARG CB C 13 28.503 0.050 . 1 . . . . . 104 ARG CB . 27175 1 501 . 1 1 104 104 ARG N N 15 120.405 0.050 . 1 . . . . . 104 ARG N . 27175 1 502 . 1 1 105 105 SER H H 1 8.746 0.005 . 1 . . . . . 105 SER HN . 27175 1 503 . 1 1 105 105 SER C C 13 174.990 0.050 . 1 . . . . . 105 SER C . 27175 1 504 . 1 1 105 105 SER CA C 13 61.042 0.050 . 1 . . . . . 105 SER CA . 27175 1 505 . 1 1 105 105 SER CB C 13 62.147 0.050 . 1 . . . . . 105 SER CB . 27175 1 506 . 1 1 105 105 SER N N 15 117.633 0.050 . 1 . . . . . 105 SER N . 27175 1 507 . 1 1 106 106 ASN H H 1 7.468 0.005 . 1 . . . . . 106 ASN HN . 27175 1 508 . 1 1 106 106 ASN C C 13 172.214 0.050 . 1 . . . . . 106 ASN C . 27175 1 509 . 1 1 106 106 ASN CA C 13 53.517 0.050 . 1 . . . . . 106 ASN CA . 27175 1 510 . 1 1 106 106 ASN CB C 13 39.346 0.050 . 1 . . . . . 106 ASN CB . 27175 1 511 . 1 1 106 106 ASN N N 15 118.621 0.050 . 1 . . . . . 106 ASN N . 27175 1 512 . 1 1 107 107 LYS H H 1 7.937 0.005 . 1 . . . . . 107 LYS HN . 27175 1 513 . 1 1 107 107 LYS C C 13 174.911 0.050 . 1 . . . . . 107 LYS C . 27175 1 514 . 1 1 107 107 LYS CA C 13 56.740 0.050 . 1 . . . . . 107 LYS CA . 27175 1 515 . 1 1 107 107 LYS CB C 13 27.310 0.050 . 1 . . . . . 107 LYS CB . 27175 1 516 . 1 1 107 107 LYS N N 15 115.263 0.050 . 1 . . . . . 107 LYS N . 27175 1 517 . 1 1 108 108 ILE H H 1 8.033 0.005 . 1 . . . . . 108 ILE HN . 27175 1 518 . 1 1 108 108 ILE C C 13 175.589 0.050 . 1 . . . . . 108 ILE C . 27175 1 519 . 1 1 108 108 ILE CA C 13 59.830 0.050 . 1 . . . . . 108 ILE CA . 27175 1 520 . 1 1 108 108 ILE CB C 13 36.871 0.050 . 1 . . . . . 108 ILE CB . 27175 1 521 . 1 1 108 108 ILE N N 15 122.847 0.050 . 1 . . . . . 108 ILE N . 27175 1 522 . 1 1 109 109 LYS H H 1 7.717 0.005 . 1 . . . . . 109 LYS HN . 27175 1 523 . 1 1 109 109 LYS C C 13 175.534 0.050 . 1 . . . . . 109 LYS C . 27175 1 524 . 1 1 109 109 LYS CA C 13 54.724 0.050 . 1 . . . . . 109 LYS CA . 27175 1 525 . 1 1 109 109 LYS CB C 13 32.498 0.050 . 1 . . . . . 109 LYS CB . 27175 1 526 . 1 1 109 109 LYS N N 15 125.510 0.050 . 1 . . . . . 109 LYS N . 27175 1 527 . 1 1 110 110 ILE H H 1 9.314 0.005 . 1 . . . . . 110 ILE HN . 27175 1 528 . 1 1 110 110 ILE C C 13 175.593 0.050 . 1 . . . . . 110 ILE C . 27175 1 529 . 1 1 110 110 ILE CA C 13 60.870 0.050 . 1 . . . . . 110 ILE CA . 27175 1 530 . 1 1 110 110 ILE CB C 13 40.115 0.050 . 1 . . . . . 110 ILE CB . 27175 1 531 . 1 1 110 110 ILE N N 15 122.555 0.050 . 1 . . . . . 110 ILE N . 27175 1 532 . 1 1 111 111 ALA H H 1 8.771 0.005 . 1 . . . . . 111 ALA HN . 27175 1 533 . 1 1 111 111 ALA C C 13 175.855 0.050 . 1 . . . . . 111 ALA C . 27175 1 534 . 1 1 111 111 ALA CA C 13 48.833 0.050 . 1 . . . . . 111 ALA CA . 27175 1 535 . 1 1 111 111 ALA CB C 13 23.729 0.050 . 1 . . . . . 111 ALA CB . 27175 1 536 . 1 1 111 111 ALA N N 15 128.672 0.050 . 1 . . . . . 111 ALA N . 27175 1 537 . 1 1 112 112 LEU H H 1 8.479 0.005 . 1 . . . . . 112 LEU HN . 27175 1 538 . 1 1 112 112 LEU C C 13 173.535 0.050 . 1 . . . . . 112 LEU C . 27175 1 539 . 1 1 112 112 LEU CA C 13 54.144 0.050 . 1 . . . . . 112 LEU CA . 27175 1 540 . 1 1 112 112 LEU CB C 13 43.507 0.050 . 1 . . . . . 112 LEU CB . 27175 1 541 . 1 1 112 112 LEU N N 15 124.350 0.050 . 1 . . . . . 112 LEU N . 27175 1 542 . 1 1 113 113 ALA H H 1 9.347 0.005 . 1 . . . . . 113 ALA HN . 27175 1 543 . 1 1 113 113 ALA C C 13 174.457 0.050 . 1 . . . . . 113 ALA C . 27175 1 544 . 1 1 113 113 ALA CA C 13 49.388 0.050 . 1 . . . . . 113 ALA CA . 27175 1 545 . 1 1 113 113 ALA CB C 13 19.049 0.050 . 1 . . . . . 113 ALA CB . 27175 1 546 . 1 1 113 113 ALA N N 15 134.088 0.050 . 1 . . . . . 113 ALA N . 27175 1 547 . 1 1 114 114 SER H H 1 7.472 0.005 . 1 . . . . . 114 SER HN . 27175 1 548 . 1 1 114 114 SER C C 13 175.948 0.050 . 1 . . . . . 114 SER C . 27175 1 549 . 1 1 114 114 SER CA C 13 55.709 0.050 . 1 . . . . . 114 SER CA . 27175 1 550 . 1 1 114 114 SER CB C 13 64.306 0.050 . 1 . . . . . 114 SER CB . 27175 1 551 . 1 1 114 114 SER N N 15 114.752 0.050 . 1 . . . . . 114 SER N . 27175 1 552 . 1 1 115 115 ALA H H 1 11.081 0.005 . 1 . . . . . 115 ALA HN . 27175 1 553 . 1 1 115 115 ALA C C 13 176.892 0.050 . 1 . . . . . 115 ALA C . 27175 1 554 . 1 1 115 115 ALA CA C 13 52.059 0.050 . 1 . . . . . 115 ALA CA . 27175 1 555 . 1 1 115 115 ALA CB C 13 17.828 0.050 . 1 . . . . . 115 ALA CB . 27175 1 556 . 1 1 115 115 ALA N N 15 131.257 0.050 . 1 . . . . . 115 ALA N . 27175 1 557 . 1 1 116 116 SER H H 1 9.081 0.005 . 1 . . . . . 116 SER HN . 27175 1 558 . 1 1 116 116 SER C C 13 179.389 0.050 . 1 . . . . . 116 SER C . 27175 1 559 . 1 1 116 116 SER CA C 13 55.877 0.050 . 1 . . . . . 116 SER CA . 27175 1 560 . 1 1 116 116 SER CB C 13 62.837 0.050 . 1 . . . . . 116 SER CB . 27175 1 561 . 1 1 116 116 SER N N 15 114.365 0.050 . 1 . . . . . 116 SER N . 27175 1 562 . 1 1 117 117 LYS H H 1 11.398 0.005 . 1 . . . . . 117 LYS HN . 27175 1 563 . 1 1 117 117 LYS C C 13 177.459 0.050 . 1 . . . . . 117 LYS C . 27175 1 564 . 1 1 117 117 LYS CA C 13 57.977 0.050 . 1 . . . . . 117 LYS CA . 27175 1 565 . 1 1 117 117 LYS CB C 13 31.093 0.050 . 1 . . . . . 117 LYS CB . 27175 1 566 . 1 1 117 117 LYS N N 15 137.859 0.050 . 1 . . . . . 117 LYS N . 27175 1 567 . 1 1 118 118 ASN H H 1 8.223 0.005 . 1 . . . . . 118 ASN HN . 27175 1 568 . 1 1 118 118 ASN C C 13 174.176 0.050 . 1 . . . . . 118 ASN C . 27175 1 569 . 1 1 118 118 ASN CA C 13 54.312 0.050 . 1 . . . . . 118 ASN CA . 27175 1 570 . 1 1 118 118 ASN CB C 13 39.467 0.050 . 1 . . . . . 118 ASN CB . 27175 1 571 . 1 1 118 118 ASN N N 15 117.397 0.050 . 1 . . . . . 118 ASN N . 27175 1 572 . 1 1 119 119 GLY H H 1 7.592 0.005 . 1 . . . . . 119 GLY HN . 27175 1 573 . 1 1 119 119 GLY C C 13 172.066 0.050 . 1 . . . . . 119 GLY C . 27175 1 574 . 1 1 119 119 GLY CA C 13 47.862 0.050 . 1 . . . . . 119 GLY CA . 27175 1 575 . 1 1 119 119 GLY N N 15 107.274 0.050 . 1 . . . . . 119 GLY N . 27175 1 576 . 1 1 120 120 PRO C C 13 179.005 0.050 . 1 . . . . . 120 PRO C . 27175 1 577 . 1 1 120 120 PRO CA C 13 65.768 0.050 . 1 . . . . . 120 PRO CA . 27175 1 578 . 1 1 120 120 PRO CB C 13 30.449 0.050 . 1 . . . . . 120 PRO CB . 27175 1 579 . 1 1 121 121 PHE H H 1 7.724 0.005 . 1 . . . . . 121 PHE HN . 27175 1 580 . 1 1 121 121 PHE C C 13 177.286 0.050 . 1 . . . . . 121 PHE C . 27175 1 581 . 1 1 121 121 PHE CA C 13 60.185 0.050 . 1 . . . . . 121 PHE CA . 27175 1 582 . 1 1 121 121 PHE CB C 13 38.678 0.050 . 1 . . . . . 121 PHE CB . 27175 1 583 . 1 1 121 121 PHE N N 15 120.090 0.050 . 1 . . . . . 121 PHE N . 27175 1 584 . 1 1 122 122 LEU H H 1 8.017 0.005 . 1 . . . . . 122 LEU HN . 27175 1 585 . 1 1 122 122 LEU C C 13 173.769 0.050 . 1 . . . . . 122 LEU C . 27175 1 586 . 1 1 122 122 LEU CA C 13 57.713 0.050 . 1 . . . . . 122 LEU CA . 27175 1 587 . 1 1 122 122 LEU CB C 13 40.768 0.050 . 1 . . . . . 122 LEU CB . 27175 1 588 . 1 1 122 122 LEU N N 15 120.598 0.050 . 1 . . . . . 122 LEU N . 27175 1 589 . 1 1 123 123 LEU H H 1 8.757 0.005 . 1 . . . . . 123 LEU HN . 27175 1 590 . 1 1 123 123 LEU C C 13 176.440 0.050 . 1 . . . . . 123 LEU C . 27175 1 591 . 1 1 123 123 LEU CA C 13 55.541 0.050 . 1 . . . . . 123 LEU CA . 27175 1 592 . 1 1 123 123 LEU CB C 13 35.555 0.050 . 1 . . . . . 123 LEU CB . 27175 1 593 . 1 1 123 123 LEU N N 15 116.633 0.050 . 1 . . . . . 123 LEU N . 27175 1 594 . 1 1 124 124 GLU H H 1 7.699 0.005 . 1 . . . . . 124 GLU HN . 27175 1 595 . 1 1 124 124 GLU C C 13 180.689 0.050 . 1 . . . . . 124 GLU C . 27175 1 596 . 1 1 124 124 GLU CA C 13 58.628 0.050 . 1 . . . . . 124 GLU CA . 27175 1 597 . 1 1 124 124 GLU CB C 13 28.004 0.050 . 1 . . . . . 124 GLU CB . 27175 1 598 . 1 1 124 124 GLU N N 15 121.503 0.050 . 1 . . . . . 124 GLU N . 27175 1 599 . 1 1 125 125 ARG H H 1 8.201 0.005 . 1 . . . . . 125 ARG HN . 27175 1 600 . 1 1 125 125 ARG C C 13 178.245 0.050 . 1 . . . . . 125 ARG C . 27175 1 601 . 1 1 125 125 ARG CA C 13 56.694 0.050 . 1 . . . . . 125 ARG CA . 27175 1 602 . 1 1 125 125 ARG CB C 13 28.288 0.050 . 1 . . . . . 125 ARG CB . 27175 1 603 . 1 1 125 125 ARG N N 15 121.520 0.050 . 1 . . . . . 125 ARG N . 27175 1 604 . 1 1 126 126 MET H H 1 7.323 0.005 . 1 . . . . . 126 MET HN . 27175 1 605 . 1 1 126 126 MET C C 13 173.431 0.050 . 1 . . . . . 126 MET C . 27175 1 606 . 1 1 126 126 MET CA C 13 55.836 0.050 . 1 . . . . . 126 MET CA . 27175 1 607 . 1 1 126 126 MET CB C 13 32.286 0.050 . 1 . . . . . 126 MET CB . 27175 1 608 . 1 1 126 126 MET N N 15 113.727 0.050 . 1 . . . . . 126 MET N . 27175 1 609 . 1 1 127 127 ASN H H 1 8.050 0.005 . 1 . . . . . 127 ASN HN . 27175 1 610 . 1 1 127 127 ASN C C 13 175.750 0.050 . 1 . . . . . 127 ASN C . 27175 1 611 . 1 1 127 127 ASN CA C 13 53.332 0.050 . 1 . . . . . 127 ASN CA . 27175 1 612 . 1 1 127 127 ASN CB C 13 36.385 0.050 . 1 . . . . . 127 ASN CB . 27175 1 613 . 1 1 127 127 ASN N N 15 117.552 0.050 . 1 . . . . . 127 ASN N . 27175 1 614 . 1 1 128 128 LEU H H 1 8.741 0.005 . 1 . . . . . 128 LEU HN . 27175 1 615 . 1 1 128 128 LEU C C 13 177.662 0.050 . 1 . . . . . 128 LEU C . 27175 1 616 . 1 1 128 128 LEU CA C 13 53.561 0.050 . 1 . . . . . 128 LEU CA . 27175 1 617 . 1 1 128 128 LEU CB C 13 44.457 0.050 . 1 . . . . . 128 LEU CB . 27175 1 618 . 1 1 128 128 LEU N N 15 114.751 0.050 . 1 . . . . . 128 LEU N . 27175 1 619 . 1 1 129 129 THR H H 1 7.466 0.005 . 1 . . . . . 129 THR HN . 27175 1 620 . 1 1 129 129 THR C C 13 176.231 0.050 . 1 . . . . . 129 THR C . 27175 1 621 . 1 1 129 129 THR CA C 13 66.938 0.050 . 1 . . . . . 129 THR CA . 27175 1 622 . 1 1 129 129 THR CB C 13 68.347 0.050 . 1 . . . . . 129 THR CB . 27175 1 623 . 1 1 129 129 THR N N 15 116.108 0.050 . 1 . . . . . 129 THR N . 27175 1 624 . 1 1 130 130 GLY H H 1 8.648 0.005 . 1 . . . . . 130 GLY HN . 27175 1 625 . 1 1 130 130 GLY C C 13 174.786 0.050 . 1 . . . . . 130 GLY C . 27175 1 626 . 1 1 130 130 GLY CA C 13 45.474 0.050 . 1 . . . . . 130 GLY CA . 27175 1 627 . 1 1 130 130 GLY N N 15 106.633 0.050 . 1 . . . . . 130 GLY N . 27175 1 628 . 1 1 131 131 TYR H H 1 7.805 0.005 . 1 . . . . . 131 TYR HN . 27175 1 629 . 1 1 131 131 TYR C C 13 174.317 0.050 . 1 . . . . . 131 TYR C . 27175 1 630 . 1 1 131 131 TYR CA C 13 59.633 0.050 . 1 . . . . . 131 TYR CA . 27175 1 631 . 1 1 131 131 TYR CB C 13 38.582 0.050 . 1 . . . . . 131 TYR CB . 27175 1 632 . 1 1 131 131 TYR N N 15 116.687 0.050 . 1 . . . . . 131 TYR N . 27175 1 633 . 1 1 132 132 PHE H H 1 7.387 0.005 . 1 . . . . . 132 PHE HN . 27175 1 634 . 1 1 132 132 PHE C C 13 175.714 0.050 . 1 . . . . . 132 PHE C . 27175 1 635 . 1 1 132 132 PHE CA C 13 58.222 0.050 . 1 . . . . . 132 PHE CA . 27175 1 636 . 1 1 132 132 PHE CB C 13 38.745 0.050 . 1 . . . . . 132 PHE CB . 27175 1 637 . 1 1 132 132 PHE N N 15 115.843 0.050 . 1 . . . . . 132 PHE N . 27175 1 638 . 1 1 133 133 ASP H H 1 9.196 0.005 . 1 . . . . . 133 ASP HN . 27175 1 639 . 1 1 133 133 ASP C C 13 176.281 0.050 . 1 . . . . . 133 ASP C . 27175 1 640 . 1 1 133 133 ASP CA C 13 56.577 0.050 . 1 . . . . . 133 ASP CA . 27175 1 641 . 1 1 133 133 ASP CB C 13 42.169 0.050 . 1 . . . . . 133 ASP CB . 27175 1 642 . 1 1 133 133 ASP N N 15 125.414 0.050 . 1 . . . . . 133 ASP N . 27175 1 643 . 1 1 134 134 ALA H H 1 7.740 0.005 . 1 . . . . . 134 ALA HN . 27175 1 644 . 1 1 134 134 ALA C C 13 175.233 0.050 . 1 . . . . . 134 ALA C . 27175 1 645 . 1 1 134 134 ALA CA C 13 51.562 0.050 . 1 . . . . . 134 ALA CA . 27175 1 646 . 1 1 134 134 ALA CB C 13 23.491 0.050 . 1 . . . . . 134 ALA CB . 27175 1 647 . 1 1 134 134 ALA N N 15 115.923 0.050 . 1 . . . . . 134 ALA N . 27175 1 648 . 1 1 135 135 ILE H H 1 8.653 0.005 . 1 . . . . . 135 ILE HN . 27175 1 649 . 1 1 135 135 ILE C C 13 175.678 0.050 . 1 . . . . . 135 ILE C . 27175 1 650 . 1 1 135 135 ILE CA C 13 60.268 0.050 . 1 . . . . . 135 ILE CA . 27175 1 651 . 1 1 135 135 ILE CB C 13 40.072 0.050 . 1 . . . . . 135 ILE CB . 27175 1 652 . 1 1 135 135 ILE N N 15 121.874 0.050 . 1 . . . . . 135 ILE N . 27175 1 653 . 1 1 136 136 ALA H H 1 8.535 0.005 . 1 . . . . . 136 ALA HN . 27175 1 654 . 1 1 136 136 ALA C C 13 175.368 0.050 . 1 . . . . . 136 ALA C . 27175 1 655 . 1 1 136 136 ALA CA C 13 51.539 0.050 . 1 . . . . . 136 ALA CA . 27175 1 656 . 1 1 136 136 ALA CB C 13 17.869 0.050 . 1 . . . . . 136 ALA CB . 27175 1 657 . 1 1 136 136 ALA N N 15 131.552 0.050 . 1 . . . . . 136 ALA N . 27175 1 658 . 1 1 137 137 ASP H H 1 8.413 0.005 . 1 . . . . . 137 ASP HN . 27175 1 659 . 1 1 137 137 ASP C C 13 176.444 0.050 . 1 . . . . . 137 ASP C . 27175 1 660 . 1 1 137 137 ASP CA C 13 50.490 0.050 . 1 . . . . . 137 ASP CA . 27175 1 661 . 1 1 137 137 ASP CB C 13 41.250 0.050 . 1 . . . . . 137 ASP CB . 27175 1 662 . 1 1 137 137 ASP N N 15 125.321 0.050 . 1 . . . . . 137 ASP N . 27175 1 663 . 1 1 138 138 PRO C C 13 177.995 0.050 . 1 . . . . . 138 PRO C . 27175 1 664 . 1 1 138 138 PRO CA C 13 63.279 0.050 . 1 . . . . . 138 PRO CA . 27175 1 665 . 1 1 138 138 PRO CB C 13 31.430 0.050 . 1 . . . . . 138 PRO CB . 27175 1 666 . 1 1 139 139 ALA H H 1 8.765 0.005 . 1 . . . . . 139 ALA HN . 27175 1 667 . 1 1 139 139 ALA C C 13 178.773 0.050 . 1 . . . . . 139 ALA C . 27175 1 668 . 1 1 139 139 ALA CA C 13 52.894 0.050 . 1 . . . . . 139 ALA CA . 27175 1 669 . 1 1 139 139 ALA CB C 13 17.872 0.050 . 1 . . . . . 139 ALA CB . 27175 1 670 . 1 1 139 139 ALA N N 15 120.228 0.050 . 1 . . . . . 139 ALA N . 27175 1 671 . 1 1 140 140 GLU H H 1 7.487 0.005 . 1 . . . . . 140 GLU HN . 27175 1 672 . 1 1 140 140 GLU C C 13 176.666 0.050 . 1 . . . . . 140 GLU C . 27175 1 673 . 1 1 140 140 GLU CA C 13 55.572 0.050 . 1 . . . . . 140 GLU CA . 27175 1 674 . 1 1 140 140 GLU CB C 13 29.747 0.050 . 1 . . . . . 140 GLU CB . 27175 1 675 . 1 1 140 140 GLU N N 15 116.590 0.050 . 1 . . . . . 140 GLU N . 27175 1 676 . 1 1 141 141 VAL H H 1 7.212 0.005 . 1 . . . . . 141 VAL HN . 27175 1 677 . 1 1 141 141 VAL C C 13 175.355 0.050 . 1 . . . . . 141 VAL C . 27175 1 678 . 1 1 141 141 VAL CA C 13 59.817 0.050 . 1 . . . . . 141 VAL CA . 27175 1 679 . 1 1 141 141 VAL CB C 13 31.624 0.050 . 1 . . . . . 141 VAL CB . 27175 1 680 . 1 1 141 141 VAL N N 15 115.464 0.050 . 1 . . . . . 141 VAL N . 27175 1 681 . 1 1 142 142 ALA H H 1 8.345 0.005 . 1 . . . . . 142 ALA HN . 27175 1 682 . 1 1 142 142 ALA C C 13 177.529 0.050 . 1 . . . . . 142 ALA C . 27175 1 683 . 1 1 142 142 ALA CA C 13 53.126 0.050 . 1 . . . . . 142 ALA CA . 27175 1 684 . 1 1 142 142 ALA CB C 13 17.861 0.050 . 1 . . . . . 142 ALA CB . 27175 1 685 . 1 1 142 142 ALA N N 15 124.775 0.050 . 1 . . . . . 142 ALA N . 27175 1 686 . 1 1 143 143 ALA H H 1 7.413 0.005 . 1 . . . . . 143 ALA HN . 27175 1 687 . 1 1 143 143 ALA C C 13 176.648 0.050 . 1 . . . . . 143 ALA C . 27175 1 688 . 1 1 143 143 ALA CA C 13 51.151 0.050 . 1 . . . . . 143 ALA CA . 27175 1 689 . 1 1 143 143 ALA CB C 13 20.311 0.050 . 1 . . . . . 143 ALA CB . 27175 1 690 . 1 1 143 143 ALA N N 15 119.899 0.050 . 1 . . . . . 143 ALA N . 27175 1 691 . 1 1 144 144 SER H H 1 8.685 0.005 . 1 . . . . . 144 SER HN . 27175 1 692 . 1 1 144 144 SER C C 13 175.762 0.050 . 1 . . . . . 144 SER C . 27175 1 693 . 1 1 144 144 SER CA C 13 57.289 0.050 . 1 . . . . . 144 SER CA . 27175 1 694 . 1 1 144 144 SER CB C 13 62.755 0.050 . 1 . . . . . 144 SER CB . 27175 1 695 . 1 1 144 144 SER N N 15 119.085 0.050 . 1 . . . . . 144 SER N . 27175 1 696 . 1 1 145 145 LYS H H 1 8.142 0.005 . 1 . . . . . 145 LYS HN . 27175 1 697 . 1 1 145 145 LYS C C 13 174.960 0.050 . 1 . . . . . 145 LYS C . 27175 1 698 . 1 1 145 145 LYS CA C 13 57.051 0.050 . 1 . . . . . 145 LYS CA . 27175 1 699 . 1 1 145 145 LYS CB C 13 29.578 0.050 . 1 . . . . . 145 LYS CB . 27175 1 700 . 1 1 145 145 LYS N N 15 126.165 0.050 . 1 . . . . . 145 LYS N . 27175 1 701 . 1 1 146 146 PRO C C 13 176.036 0.050 . 1 . . . . . 146 PRO C . 27175 1 702 . 1 1 146 146 PRO CA C 13 62.788 0.050 . 1 . . . . . 146 PRO CA . 27175 1 703 . 1 1 146 146 PRO CB C 13 35.419 0.050 . 1 . . . . . 146 PRO CB . 27175 1 704 . 1 1 147 147 ALA H H 1 9.138 0.005 . 1 . . . . . 147 ALA HN . 27175 1 705 . 1 1 147 147 ALA C C 13 177.932 0.050 . 1 . . . . . 147 ALA C . 27175 1 706 . 1 1 147 147 ALA CA C 13 51.435 0.050 . 1 . . . . . 147 ALA CA . 27175 1 707 . 1 1 147 147 ALA CB C 13 16.407 0.050 . 1 . . . . . 147 ALA CB . 27175 1 708 . 1 1 147 147 ALA N N 15 132.237 0.050 . 1 . . . . . 147 ALA N . 27175 1 709 . 1 1 148 148 PRO C C 13 177.007 0.050 . 1 . . . . . 148 PRO C . 27175 1 710 . 1 1 148 148 PRO CA C 13 63.341 0.050 . 1 . . . . . 148 PRO CA . 27175 1 711 . 1 1 148 148 PRO CB C 13 31.660 0.050 . 1 . . . . . 148 PRO CB . 27175 1 712 . 1 1 149 149 ASP H H 1 9.391 0.005 . 1 . . . . . 149 ASP HN . 27175 1 713 . 1 1 149 149 ASP C C 13 177.914 0.050 . 1 . . . . . 149 ASP C . 27175 1 714 . 1 1 149 149 ASP CA C 13 57.864 0.050 . 1 . . . . . 149 ASP CA . 27175 1 715 . 1 1 149 149 ASP CB C 13 38.670 0.050 . 1 . . . . . 149 ASP CB . 27175 1 716 . 1 1 149 149 ASP N N 15 121.024 0.050 . 1 . . . . . 149 ASP N . 27175 1 717 . 1 1 150 150 ILE H H 1 10.012 0.005 . 1 . . . . . 150 ILE HN . 27175 1 718 . 1 1 150 150 ILE C C 13 175.475 0.050 . 1 . . . . . 150 ILE C . 27175 1 719 . 1 1 150 150 ILE CA C 13 62.118 0.050 . 1 . . . . . 150 ILE CA . 27175 1 720 . 1 1 150 150 ILE CB C 13 37.543 0.050 . 1 . . . . . 150 ILE CB . 27175 1 721 . 1 1 150 150 ILE N N 15 121.282 0.050 . 1 . . . . . 150 ILE N . 27175 1 722 . 1 1 151 151 PHE H H 1 7.237 0.005 . 1 . . . . . 151 PHE HN . 27175 1 723 . 1 1 151 151 PHE C C 13 177.566 0.050 . 1 . . . . . 151 PHE C . 27175 1 724 . 1 1 151 151 PHE CA C 13 62.842 0.050 . 1 . . . . . 151 PHE CA . 27175 1 725 . 1 1 151 151 PHE CB C 13 38.408 0.050 . 1 . . . . . 151 PHE CB . 27175 1 726 . 1 1 151 151 PHE N N 15 121.074 0.050 . 1 . . . . . 151 PHE N . 27175 1 727 . 1 1 152 152 ILE H H 1 7.926 0.005 . 1 . . . . . 152 ILE HN . 27175 1 728 . 1 1 152 152 ILE C C 13 177.481 0.050 . 1 . . . . . 152 ILE C . 27175 1 729 . 1 1 152 152 ILE CA C 13 65.583 0.050 . 1 . . . . . 152 ILE CA . 27175 1 730 . 1 1 152 152 ILE CB C 13 37.260 0.050 . 1 . . . . . 152 ILE CB . 27175 1 731 . 1 1 152 152 ILE N N 15 120.819 0.050 . 1 . . . . . 152 ILE N . 27175 1 732 . 1 1 153 153 ALA H H 1 8.499 0.005 . 1 . . . . . 153 ALA HN . 27175 1 733 . 1 1 153 153 ALA C C 13 180.629 0.050 . 1 . . . . . 153 ALA C . 27175 1 734 . 1 1 153 153 ALA CA C 13 54.096 0.050 . 1 . . . . . 153 ALA CA . 27175 1 735 . 1 1 153 153 ALA CB C 13 17.438 0.050 . 1 . . . . . 153 ALA CB . 27175 1 736 . 1 1 153 153 ALA N N 15 120.498 0.050 . 1 . . . . . 153 ALA N . 27175 1 737 . 1 1 154 154 ALA H H 1 7.798 0.005 . 1 . . . . . 154 ALA HN . 27175 1 738 . 1 1 154 154 ALA C C 13 176.405 0.050 . 1 . . . . . 154 ALA C . 27175 1 739 . 1 1 154 154 ALA CA C 13 54.982 0.050 . 1 . . . . . 154 ALA CA . 27175 1 740 . 1 1 154 154 ALA CB C 13 17.587 0.050 . 1 . . . . . 154 ALA CB . 27175 1 741 . 1 1 154 154 ALA N N 15 122.851 0.050 . 1 . . . . . 154 ALA N . 27175 1 742 . 1 1 155 155 ALA H H 1 7.590 0.005 . 1 . . . . . 155 ALA HN . 27175 1 743 . 1 1 155 155 ALA C C 13 179.558 0.050 . 1 . . . . . 155 ALA C . 27175 1 744 . 1 1 155 155 ALA CA C 13 54.089 0.050 . 1 . . . . . 155 ALA CA . 27175 1 745 . 1 1 155 155 ALA CB C 13 15.982 0.050 . 1 . . . . . 155 ALA CB . 27175 1 746 . 1 1 155 155 ALA N N 15 118.898 0.050 . 1 . . . . . 155 ALA N . 27175 1 747 . 1 1 156 156 HIS H H 1 8.549 0.005 . 1 . . . . . 156 HIS HN . 27175 1 748 . 1 1 156 156 HIS C C 13 179.653 0.050 . 1 . . . . . 156 HIS C . 27175 1 749 . 1 1 156 156 HIS CA C 13 58.156 0.050 . 1 . . . . . 156 HIS CA . 27175 1 750 . 1 1 156 156 HIS CB C 13 29.037 0.050 . 1 . . . . . 156 HIS CB . 27175 1 751 . 1 1 156 156 HIS N N 15 117.462 0.050 . 1 . . . . . 156 HIS N . 27175 1 752 . 1 1 157 157 ALA H H 1 8.312 0.005 . 1 . . . . . 157 ALA HN . 27175 1 753 . 1 1 157 157 ALA C C 13 179.160 0.050 . 1 . . . . . 157 ALA C . 27175 1 754 . 1 1 157 157 ALA CA C 13 53.933 0.050 . 1 . . . . . 157 ALA CA . 27175 1 755 . 1 1 157 157 ALA CB C 13 17.557 0.050 . 1 . . . . . 157 ALA CB . 27175 1 756 . 1 1 157 157 ALA N N 15 122.223 0.050 . 1 . . . . . 157 ALA N . 27175 1 757 . 1 1 158 158 VAL H H 1 7.271 0.005 . 1 . . . . . 158 VAL HN . 27175 1 758 . 1 1 158 158 VAL C C 13 175.390 0.050 . 1 . . . . . 158 VAL C . 27175 1 759 . 1 1 158 158 VAL CA C 13 59.236 0.050 . 1 . . . . . 158 VAL CA . 27175 1 760 . 1 1 158 158 VAL CB C 13 30.206 0.050 . 1 . . . . . 158 VAL CB . 27175 1 761 . 1 1 158 158 VAL N N 15 107.906 0.050 . 1 . . . . . 158 VAL N . 27175 1 762 . 1 1 159 159 GLY H H 1 7.837 0.005 . 1 . . . . . 159 GLY HN . 27175 1 763 . 1 1 159 159 GLY C C 13 174.447 0.050 . 1 . . . . . 159 GLY C . 27175 1 764 . 1 1 159 159 GLY CA C 13 45.873 0.050 . 1 . . . . . 159 GLY CA . 27175 1 765 . 1 1 159 159 GLY N N 15 110.566 0.050 . 1 . . . . . 159 GLY N . 27175 1 766 . 1 1 160 160 VAL H H 1 7.707 0.005 . 1 . . . . . 160 VAL HN . 27175 1 767 . 1 1 160 160 VAL C C 13 174.055 0.050 . 1 . . . . . 160 VAL C . 27175 1 768 . 1 1 160 160 VAL CA C 13 58.738 0.050 . 1 . . . . . 160 VAL CA . 27175 1 769 . 1 1 160 160 VAL CB C 13 33.839 0.050 . 1 . . . . . 160 VAL CB . 27175 1 770 . 1 1 160 160 VAL N N 15 117.332 0.050 . 1 . . . . . 160 VAL N . 27175 1 771 . 1 1 161 161 ALA H H 1 8.711 0.005 . 1 . . . . . 161 ALA HN . 27175 1 772 . 1 1 161 161 ALA C C 13 178.661 0.050 . 1 . . . . . 161 ALA C . 27175 1 773 . 1 1 161 161 ALA CA C 13 49.382 0.050 . 1 . . . . . 161 ALA CA . 27175 1 774 . 1 1 161 161 ALA CB C 13 17.092 0.050 . 1 . . . . . 161 ALA CB . 27175 1 775 . 1 1 161 161 ALA N N 15 126.227 0.050 . 1 . . . . . 161 ALA N . 27175 1 776 . 1 1 162 162 PRO C C 13 177.263 0.050 . 1 . . . . . 162 PRO C . 27175 1 777 . 1 1 162 162 PRO CA C 13 65.585 0.050 . 1 . . . . . 162 PRO CA . 27175 1 778 . 1 1 162 162 PRO CB C 13 30.825 0.050 . 1 . . . . . 162 PRO CB . 27175 1 779 . 1 1 163 163 SER H H 1 7.787 0.005 . 1 . . . . . 163 SER HN . 27175 1 780 . 1 1 163 163 SER C C 13 175.800 0.050 . 1 . . . . . 163 SER C . 27175 1 781 . 1 1 163 163 SER CA C 13 59.722 0.050 . 1 . . . . . 163 SER CA . 27175 1 782 . 1 1 163 163 SER CB C 13 61.737 0.050 . 1 . . . . . 163 SER CB . 27175 1 783 . 1 1 163 163 SER N N 15 107.253 0.050 . 1 . . . . . 163 SER N . 27175 1 784 . 1 1 164 164 GLU H H 1 7.877 0.005 . 1 . . . . . 164 GLU HN . 27175 1 785 . 1 1 164 164 GLU C C 13 174.498 0.050 . 1 . . . . . 164 GLU C . 27175 1 786 . 1 1 164 164 GLU CA C 13 55.541 0.050 . 1 . . . . . 164 GLU CA . 27175 1 787 . 1 1 164 164 GLU CB C 13 29.155 0.050 . 1 . . . . . 164 GLU CB . 27175 1 788 . 1 1 164 164 GLU N N 15 122.334 0.050 . 1 . . . . . 164 GLU N . 27175 1 789 . 1 1 165 165 SER H H 1 8.051 0.005 . 1 . . . . . 165 SER HN . 27175 1 790 . 1 1 165 165 SER C C 13 172.049 0.050 . 1 . . . . . 165 SER C . 27175 1 791 . 1 1 165 165 SER CA C 13 57.344 0.050 . 1 . . . . . 165 SER CA . 27175 1 792 . 1 1 165 165 SER CB C 13 65.181 0.050 . 1 . . . . . 165 SER CB . 27175 1 793 . 1 1 165 165 SER N N 15 115.069 0.050 . 1 . . . . . 165 SER N . 27175 1 794 . 1 1 166 166 ILE H H 1 7.686 0.005 . 1 . . . . . 166 ILE HN . 27175 1 795 . 1 1 166 166 ILE C C 13 175.024 0.050 . 1 . . . . . 166 ILE C . 27175 1 796 . 1 1 166 166 ILE CA C 13 58.882 0.050 . 1 . . . . . 166 ILE CA . 27175 1 797 . 1 1 166 166 ILE CB C 13 40.908 0.050 . 1 . . . . . 166 ILE CB . 27175 1 798 . 1 1 166 166 ILE N N 15 122.196 0.050 . 1 . . . . . 166 ILE N . 27175 1 799 . 1 1 167 167 GLY H H 1 8.877 0.005 . 1 . . . . . 167 GLY HN . 27175 1 800 . 1 1 167 167 GLY C C 13 169.924 0.050 . 1 . . . . . 167 GLY C . 27175 1 801 . 1 1 167 167 GLY CA C 13 43.316 0.050 . 1 . . . . . 167 GLY CA . 27175 1 802 . 1 1 167 167 GLY N N 15 113.330 0.050 . 1 . . . . . 167 GLY N . 27175 1 803 . 1 1 168 168 LEU H H 1 7.851 0.005 . 1 . . . . . 168 LEU HN . 27175 1 804 . 1 1 168 168 LEU C C 13 175.774 0.050 . 1 . . . . . 168 LEU C . 27175 1 805 . 1 1 168 168 LEU CA C 13 52.680 0.050 . 1 . . . . . 168 LEU CA . 27175 1 806 . 1 1 168 168 LEU CB C 13 40.987 0.050 . 1 . . . . . 168 LEU CB . 27175 1 807 . 1 1 168 168 LEU N N 15 124.881 0.050 . 1 . . . . . 168 LEU N . 27175 1 808 . 1 1 169 169 GLU H H 1 7.050 0.005 . 1 . . . . . 169 GLU HN . 27175 1 809 . 1 1 169 169 GLU C C 13 174.566 0.050 . 1 . . . . . 169 GLU C . 27175 1 810 . 1 1 169 169 GLU CA C 13 55.987 0.050 . 1 . . . . . 169 GLU CA . 27175 1 811 . 1 1 169 169 GLU CB C 13 39.353 0.050 . 1 . . . . . 169 GLU CB . 27175 1 812 . 1 1 169 169 GLU N N 15 125.681 0.050 . 1 . . . . . 169 GLU N . 27175 1 813 . 1 1 170 170 ASP H H 1 8.765 0.005 . 1 . . . . . 170 ASP HN . 27175 1 814 . 1 1 170 170 ASP C C 13 176.762 0.050 . 1 . . . . . 170 ASP C . 27175 1 815 . 1 1 170 170 ASP CA C 13 51.962 0.050 . 1 . . . . . 170 ASP CA . 27175 1 816 . 1 1 170 170 ASP CB C 13 43.440 0.050 . 1 . . . . . 170 ASP CB . 27175 1 817 . 1 1 170 170 ASP N N 15 119.137 0.050 . 1 . . . . . 170 ASP N . 27175 1 818 . 1 1 171 171 SER H H 1 9.061 0.005 . 1 . . . . . 171 SER HN . 27175 1 819 . 1 1 171 171 SER C C 13 173.367 0.050 . 1 . . . . . 171 SER C . 27175 1 820 . 1 1 171 171 SER CA C 13 56.481 0.050 . 1 . . . . . 171 SER CA . 27175 1 821 . 1 1 171 171 SER CB C 13 68.513 0.050 . 1 . . . . . 171 SER CB . 27175 1 822 . 1 1 171 171 SER N N 15 117.787 0.050 . 1 . . . . . 171 SER N . 27175 1 823 . 1 1 172 172 GLN H H 1 9.234 0.005 . 1 . . . . . 172 GLN HN . 27175 1 824 . 1 1 172 172 GLN C C 13 178.859 0.050 . 1 . . . . . 172 GLN C . 27175 1 825 . 1 1 172 172 GLN CA C 13 59.273 0.050 . 1 . . . . . 172 GLN CA . 27175 1 826 . 1 1 172 172 GLN CB C 13 27.283 0.050 . 1 . . . . . 172 GLN CB . 27175 1 827 . 1 1 172 172 GLN N N 15 125.039 0.050 . 1 . . . . . 172 GLN N . 27175 1 828 . 1 1 173 173 ALA H H 1 8.693 0.005 . 1 . . . . . 173 ALA HN . 27175 1 829 . 1 1 173 173 ALA C C 13 179.962 0.050 . 1 . . . . . 173 ALA C . 27175 1 830 . 1 1 173 173 ALA CA C 13 53.839 0.050 . 1 . . . . . 173 ALA CA . 27175 1 831 . 1 1 173 173 ALA CB C 13 17.124 0.050 . 1 . . . . . 173 ALA CB . 27175 1 832 . 1 1 173 173 ALA N N 15 120.874 0.050 . 1 . . . . . 173 ALA N . 27175 1 833 . 1 1 174 174 GLY H H 1 8.313 0.005 . 1 . . . . . 174 GLY HN . 27175 1 834 . 1 1 174 174 GLY C C 13 175.817 0.050 . 1 . . . . . 174 GLY C . 27175 1 835 . 1 1 174 174 GLY CA C 13 45.294 0.050 . 1 . . . . . 174 GLY CA . 27175 1 836 . 1 1 174 174 GLY N N 15 107.327 0.050 . 1 . . . . . 174 GLY N . 27175 1 837 . 1 1 175 175 ILE H H 1 8.612 0.005 . 1 . . . . . 175 ILE HN . 27175 1 838 . 1 1 175 175 ILE C C 13 177.784 0.050 . 1 . . . . . 175 ILE C . 27175 1 839 . 1 1 175 175 ILE CA C 13 62.016 0.050 . 1 . . . . . 175 ILE CA . 27175 1 840 . 1 1 175 175 ILE CB C 13 34.252 0.050 . 1 . . . . . 175 ILE CB . 27175 1 841 . 1 1 175 175 ILE N N 15 123.773 0.050 . 1 . . . . . 175 ILE N . 27175 1 842 . 1 1 176 176 GLN H H 1 7.800 0.005 . 1 . . . . . 176 GLN HN . 27175 1 843 . 1 1 176 176 GLN C C 13 176.897 0.050 . 1 . . . . . 176 GLN C . 27175 1 844 . 1 1 176 176 GLN CA C 13 58.120 0.050 . 1 . . . . . 176 GLN CA . 27175 1 845 . 1 1 176 176 GLN CB C 13 27.020 0.050 . 1 . . . . . 176 GLN CB . 27175 1 846 . 1 1 176 176 GLN N N 15 121.215 0.050 . 1 . . . . . 176 GLN N . 27175 1 847 . 1 1 177 177 ALA H H 1 7.725 0.005 . 1 . . . . . 177 ALA HN . 27175 1 848 . 1 1 177 177 ALA C C 13 179.616 0.050 . 1 . . . . . 177 ALA C . 27175 1 849 . 1 1 177 177 ALA CA C 13 54.757 0.050 . 1 . . . . . 177 ALA CA . 27175 1 850 . 1 1 177 177 ALA CB C 13 19.020 0.050 . 1 . . . . . 177 ALA CB . 27175 1 851 . 1 1 177 177 ALA N N 15 123.115 0.050 . 1 . . . . . 177 ALA N . 27175 1 852 . 1 1 178 178 ILE H H 1 8.093 0.005 . 1 . . . . . 178 ILE HN . 27175 1 853 . 1 1 178 178 ILE C C 13 180.487 0.050 . 1 . . . . . 178 ILE C . 27175 1 854 . 1 1 178 178 ILE CA C 13 64.704 0.050 . 1 . . . . . 178 ILE CA . 27175 1 855 . 1 1 178 178 ILE CB C 13 36.221 0.050 . 1 . . . . . 178 ILE CB . 27175 1 856 . 1 1 178 178 ILE N N 15 118.426 0.050 . 1 . . . . . 178 ILE N . 27175 1 857 . 1 1 179 179 LYS H H 1 8.644 0.005 . 1 . . . . . 179 LYS HN . 27175 1 858 . 1 1 179 179 LYS C C 13 180.806 0.050 . 1 . . . . . 179 LYS C . 27175 1 859 . 1 1 179 179 LYS CA C 13 59.755 0.050 . 1 . . . . . 179 LYS CA . 27175 1 860 . 1 1 179 179 LYS CB C 13 31.772 0.050 . 1 . . . . . 179 LYS CB . 27175 1 861 . 1 1 179 179 LYS N N 15 121.449 0.050 . 1 . . . . . 179 LYS N . 27175 1 862 . 1 1 180 180 ASP H H 1 8.618 0.005 . 1 . . . . . 180 ASP HN . 27175 1 863 . 1 1 180 180 ASP C C 13 177.117 0.050 . 1 . . . . . 180 ASP C . 27175 1 864 . 1 1 180 180 ASP CA C 13 56.156 0.050 . 1 . . . . . 180 ASP CA . 27175 1 865 . 1 1 180 180 ASP CB C 13 38.785 0.050 . 1 . . . . . 180 ASP CB . 27175 1 866 . 1 1 180 180 ASP N N 15 119.587 0.050 . 1 . . . . . 180 ASP N . 27175 1 867 . 1 1 181 181 SER H H 1 8.189 0.005 . 1 . . . . . 181 SER HN . 27175 1 868 . 1 1 181 181 SER C C 13 173.690 0.050 . 1 . . . . . 181 SER C . 27175 1 869 . 1 1 181 181 SER CA C 13 60.369 0.050 . 1 . . . . . 181 SER CA . 27175 1 870 . 1 1 181 181 SER CB C 13 64.218 0.050 . 1 . . . . . 181 SER CB . 27175 1 871 . 1 1 181 181 SER N N 15 117.821 0.050 . 1 . . . . . 181 SER N . 27175 1 872 . 1 1 182 182 GLY H H 1 7.287 0.005 . 1 . . . . . 182 GLY HN . 27175 1 873 . 1 1 182 182 GLY C C 13 173.339 0.050 . 1 . . . . . 182 GLY C . 27175 1 874 . 1 1 182 182 GLY CA C 13 44.113 0.050 . 1 . . . . . 182 GLY CA . 27175 1 875 . 1 1 182 182 GLY N N 15 109.257 0.050 . 1 . . . . . 182 GLY N . 27175 1 876 . 1 1 183 183 ALA H H 1 7.218 0.005 . 1 . . . . . 183 ALA HN . 27175 1 877 . 1 1 183 183 ALA C C 13 174.605 0.050 . 1 . . . . . 183 ALA C . 27175 1 878 . 1 1 183 183 ALA CA C 13 50.706 0.050 . 1 . . . . . 183 ALA CA . 27175 1 879 . 1 1 183 183 ALA CB C 13 19.389 0.050 . 1 . . . . . 183 ALA CB . 27175 1 880 . 1 1 183 183 ALA N N 15 124.671 0.050 . 1 . . . . . 183 ALA N . 27175 1 881 . 1 1 184 184 LEU H H 1 8.067 0.005 . 1 . . . . . 184 LEU HN . 27175 1 882 . 1 1 184 184 LEU C C 13 174.693 0.050 . 1 . . . . . 184 LEU C . 27175 1 883 . 1 1 184 184 LEU CA C 13 51.799 0.050 . 1 . . . . . 184 LEU CA . 27175 1 884 . 1 1 184 184 LEU N N 15 123.131 0.050 . 1 . . . . . 184 LEU N . 27175 1 885 . 1 1 185 185 PRO C C 13 176.591 0.050 . 1 . . . . . 185 PRO C . 27175 1 886 . 1 1 185 185 PRO CA C 13 60.692 0.050 . 1 . . . . . 185 PRO CA . 27175 1 887 . 1 1 186 186 ILE H H 1 8.429 0.005 . 1 . . . . . 186 ILE HN . 27175 1 888 . 1 1 186 186 ILE C C 13 178.449 0.050 . 1 . . . . . 186 ILE C . 27175 1 889 . 1 1 186 186 ILE CA C 13 61.353 0.050 . 1 . . . . . 186 ILE CA . 27175 1 890 . 1 1 186 186 ILE CB C 13 37.928 0.050 . 1 . . . . . 186 ILE CB . 27175 1 891 . 1 1 186 186 ILE N N 15 119.984 0.050 . 1 . . . . . 186 ILE N . 27175 1 892 . 1 1 187 187 GLY H H 1 8.861 0.005 . 1 . . . . . 187 GLY HN . 27175 1 893 . 1 1 187 187 GLY C C 13 170.832 0.050 . 1 . . . . . 187 GLY C . 27175 1 894 . 1 1 187 187 GLY CA C 13 44.757 0.050 . 1 . . . . . 187 GLY CA . 27175 1 895 . 1 1 187 187 GLY N N 15 116.373 0.050 . 1 . . . . . 187 GLY N . 27175 1 896 . 1 1 188 188 VAL H H 1 8.179 0.005 . 1 . . . . . 188 VAL HN . 27175 1 897 . 1 1 188 188 VAL C C 13 173.798 0.050 . 1 . . . . . 188 VAL C . 27175 1 898 . 1 1 188 188 VAL CA C 13 57.048 0.050 . 1 . . . . . 188 VAL CA . 27175 1 899 . 1 1 188 188 VAL CB C 13 31.817 0.050 . 1 . . . . . 188 VAL CB . 27175 1 900 . 1 1 188 188 VAL N N 15 119.661 0.050 . 1 . . . . . 188 VAL N . 27175 1 901 . 1 1 189 189 GLY H H 1 8.275 0.005 . 1 . . . . . 189 GLY HN . 27175 1 902 . 1 1 189 189 GLY C C 13 171.043 0.050 . 1 . . . . . 189 GLY C . 27175 1 903 . 1 1 189 189 GLY CA C 13 44.053 0.050 . 1 . . . . . 189 GLY CA . 27175 1 904 . 1 1 189 189 GLY N N 15 113.527 0.050 . 1 . . . . . 189 GLY N . 27175 1 905 . 1 1 190 190 ARG H H 1 8.574 0.005 . 1 . . . . . 190 ARG HN . 27175 1 906 . 1 1 190 190 ARG CA C 13 52.343 0.050 . 1 . . . . . 190 ARG CA . 27175 1 907 . 1 1 190 190 ARG CB C 13 30.017 0.050 . 1 . . . . . 190 ARG CB . 27175 1 908 . 1 1 190 190 ARG N N 15 121.326 0.050 . 1 . . . . . 190 ARG N . 27175 1 909 . 1 1 191 191 PRO C C 13 178.554 0.050 . 1 . . . . . 191 PRO C . 27175 1 910 . 1 1 191 191 PRO CA C 13 64.230 0.050 . 1 . . . . . 191 PRO CA . 27175 1 911 . 1 1 191 191 PRO CB C 13 30.784 0.050 . 1 . . . . . 191 PRO CB . 27175 1 912 . 1 1 192 192 GLU H H 1 9.684 0.005 . 1 . . . . . 192 GLU HN . 27175 1 913 . 1 1 192 192 GLU C C 13 176.566 0.050 . 1 . . . . . 192 GLU C . 27175 1 914 . 1 1 192 192 GLU CA C 13 59.222 0.050 . 1 . . . . . 192 GLU CA . 27175 1 915 . 1 1 192 192 GLU CB C 13 27.535 0.050 . 1 . . . . . 192 GLU CB . 27175 1 916 . 1 1 192 192 GLU N N 15 119.123 0.050 . 1 . . . . . 192 GLU N . 27175 1 917 . 1 1 193 193 ASP H H 1 7.189 0.005 . 1 . . . . . 193 ASP HN . 27175 1 918 . 1 1 193 193 ASP C C 13 176.585 0.050 . 1 . . . . . 193 ASP C . 27175 1 919 . 1 1 193 193 ASP CA C 13 54.785 0.050 . 1 . . . . . 193 ASP CA . 27175 1 920 . 1 1 193 193 ASP CB C 13 41.653 0.050 . 1 . . . . . 193 ASP CB . 27175 1 921 . 1 1 193 193 ASP N N 15 116.210 0.050 . 1 . . . . . 193 ASP N . 27175 1 922 . 1 1 194 194 LEU H H 1 7.597 0.005 . 1 . . . . . 194 LEU HN . 27175 1 923 . 1 1 194 194 LEU C C 13 176.144 0.050 . 1 . . . . . 194 LEU C . 27175 1 924 . 1 1 194 194 LEU CA C 13 55.693 0.050 . 1 . . . . . 194 LEU CA . 27175 1 925 . 1 1 194 194 LEU CB C 13 42.541 0.050 . 1 . . . . . 194 LEU CB . 27175 1 926 . 1 1 194 194 LEU N N 15 117.364 0.050 . 1 . . . . . 194 LEU N . 27175 1 927 . 1 1 195 195 GLY H H 1 7.999 0.005 . 1 . . . . . 195 GLY HN . 27175 1 928 . 1 1 195 195 GLY C C 13 172.492 0.050 . 1 . . . . . 195 GLY C . 27175 1 929 . 1 1 195 195 GLY CA C 13 43.486 0.050 . 1 . . . . . 195 GLY CA . 27175 1 930 . 1 1 195 195 GLY N N 15 107.724 0.050 . 1 . . . . . 195 GLY N . 27175 1 931 . 1 1 196 196 ASP H H 1 7.976 0.005 . 1 . . . . . 196 ASP HN . 27175 1 932 . 1 1 196 196 ASP C C 13 176.752 0.050 . 1 . . . . . 196 ASP C . 27175 1 933 . 1 1 196 196 ASP CA C 13 53.599 0.050 . 1 . . . . . 196 ASP CA . 27175 1 934 . 1 1 196 196 ASP CB C 13 40.956 0.050 . 1 . . . . . 196 ASP CB . 27175 1 935 . 1 1 196 196 ASP N N 15 117.290 0.050 . 1 . . . . . 196 ASP N . 27175 1 936 . 1 1 197 197 ASP H H 1 8.913 0.005 . 1 . . . . . 197 ASP HN . 27175 1 937 . 1 1 197 197 ASP C C 13 175.173 0.050 . 1 . . . . . 197 ASP C . 27175 1 938 . 1 1 197 197 ASP CA C 13 53.414 0.050 . 1 . . . . . 197 ASP CA . 27175 1 939 . 1 1 197 197 ASP CB C 13 39.453 0.050 . 1 . . . . . 197 ASP CB . 27175 1 940 . 1 1 197 197 ASP N N 15 117.596 0.050 . 1 . . . . . 197 ASP N . 27175 1 941 . 1 1 198 198 ILE H H 1 6.889 0.005 . 1 . . . . . 198 ILE HN . 27175 1 942 . 1 1 198 198 ILE C C 13 175.218 0.050 . 1 . . . . . 198 ILE C . 27175 1 943 . 1 1 198 198 ILE CA C 13 58.103 0.050 . 1 . . . . . 198 ILE CA . 27175 1 944 . 1 1 198 198 ILE CB C 13 40.472 0.050 . 1 . . . . . 198 ILE CB . 27175 1 945 . 1 1 198 198 ILE N N 15 114.038 0.050 . 1 . . . . . 198 ILE N . 27175 1 946 . 1 1 199 199 VAL H H 1 8.960 0.005 . 1 . . . . . 199 VAL HN . 27175 1 947 . 1 1 199 199 VAL C C 13 174.104 0.050 . 1 . . . . . 199 VAL C . 27175 1 948 . 1 1 199 199 VAL CA C 13 63.586 0.050 . 1 . . . . . 199 VAL CA . 27175 1 949 . 1 1 199 199 VAL CB C 13 30.203 0.050 . 1 . . . . . 199 VAL CB . 27175 1 950 . 1 1 199 199 VAL N N 15 126.138 0.050 . 1 . . . . . 199 VAL N . 27175 1 951 . 1 1 200 200 ILE H H 1 7.986 0.005 . 1 . . . . . 200 ILE HN . 27175 1 952 . 1 1 200 200 ILE C C 13 175.984 0.050 . 1 . . . . . 200 ILE C . 27175 1 953 . 1 1 200 200 ILE CA C 13 57.975 0.050 . 1 . . . . . 200 ILE CA . 27175 1 954 . 1 1 200 200 ILE CB C 13 40.983 0.050 . 1 . . . . . 200 ILE CB . 27175 1 955 . 1 1 200 200 ILE N N 15 126.487 0.050 . 1 . . . . . 200 ILE N . 27175 1 956 . 1 1 201 201 VAL H H 1 8.865 0.005 . 1 . . . . . 201 VAL HN . 27175 1 957 . 1 1 201 201 VAL C C 13 174.201 0.050 . 1 . . . . . 201 VAL C . 27175 1 958 . 1 1 201 201 VAL CA C 13 56.072 0.050 . 1 . . . . . 201 VAL CA . 27175 1 959 . 1 1 201 201 VAL CB C 13 31.427 0.050 . 1 . . . . . 201 VAL CB . 27175 1 960 . 1 1 201 201 VAL N N 15 120.653 0.050 . 1 . . . . . 201 VAL N . 27175 1 961 . 1 1 202 202 PRO C C 13 177.058 0.050 . 1 . . . . . 202 PRO C . 27175 1 962 . 1 1 202 202 PRO CA C 13 63.713 0.050 . 1 . . . . . 202 PRO CA . 27175 1 963 . 1 1 202 202 PRO CB C 13 31.150 0.050 . 1 . . . . . 202 PRO CB . 27175 1 964 . 1 1 203 203 ASP H H 1 6.867 0.005 . 1 . . . . . 203 ASP HN . 27175 1 965 . 1 1 203 203 ASP C C 13 175.479 0.050 . 1 . . . . . 203 ASP C . 27175 1 966 . 1 1 203 203 ASP CA C 13 53.045 0.050 . 1 . . . . . 203 ASP CA . 27175 1 967 . 1 1 203 203 ASP CB C 13 41.347 0.050 . 1 . . . . . 203 ASP CB . 27175 1 968 . 1 1 203 203 ASP N N 15 110.688 0.050 . 1 . . . . . 203 ASP N . 27175 1 969 . 1 1 204 204 THR H H 1 8.257 0.005 . 1 . . . . . 204 THR HN . 27175 1 970 . 1 1 204 204 THR C C 13 176.353 0.050 . 1 . . . . . 204 THR C . 27175 1 971 . 1 1 204 204 THR CA C 13 65.106 0.050 . 1 . . . . . 204 THR CA . 27175 1 972 . 1 1 204 204 THR CB C 13 68.832 0.050 . 1 . . . . . 204 THR CB . 27175 1 973 . 1 1 204 204 THR N N 15 109.335 0.050 . 1 . . . . . 204 THR N . 27175 1 974 . 1 1 205 205 SER H H 1 8.943 0.005 . 1 . . . . . 205 SER HN . 27175 1 975 . 1 1 205 205 SER C C 13 175.501 0.050 . 1 . . . . . 205 SER C . 27175 1 976 . 1 1 205 205 SER CA C 13 61.102 0.050 . 1 . . . . . 205 SER CA . 27175 1 977 . 1 1 205 205 SER CB C 13 61.839 0.050 . 1 . . . . . 205 SER CB . 27175 1 978 . 1 1 205 205 SER N N 15 119.898 0.050 . 1 . . . . . 205 SER N . 27175 1 979 . 1 1 206 206 HIS H H 1 7.199 0.005 . 1 . . . . . 206 HIS HN . 27175 1 980 . 1 1 206 206 HIS C C 13 176.642 0.050 . 1 . . . . . 206 HIS C . 27175 1 981 . 1 1 206 206 HIS CA C 13 56.776 0.050 . 1 . . . . . 206 HIS CA . 27175 1 982 . 1 1 206 206 HIS CB C 13 30.308 0.050 . 1 . . . . . 206 HIS CB . 27175 1 983 . 1 1 206 206 HIS N N 15 119.030 0.050 . 1 . . . . . 206 HIS N . 27175 1 984 . 1 1 207 207 TYR H H 1 7.843 0.005 . 1 . . . . . 207 TYR HN . 27175 1 985 . 1 1 207 207 TYR C C 13 173.350 0.050 . 1 . . . . . 207 TYR C . 27175 1 986 . 1 1 207 207 TYR CA C 13 54.106 0.050 . 1 . . . . . 207 TYR CA . 27175 1 987 . 1 1 207 207 TYR CB C 13 35.107 0.050 . 1 . . . . . 207 TYR CB . 27175 1 988 . 1 1 207 207 TYR N N 15 120.155 0.050 . 1 . . . . . 207 TYR N . 27175 1 989 . 1 1 208 208 THR H H 1 7.438 0.005 . 1 . . . . . 208 THR HN . 27175 1 990 . 1 1 208 208 THR C C 13 174.540 0.050 . 1 . . . . . 208 THR C . 27175 1 991 . 1 1 208 208 THR CA C 13 57.821 0.050 . 1 . . . . . 208 THR CA . 27175 1 992 . 1 1 208 208 THR CB C 13 71.025 0.050 . 1 . . . . . 208 THR CB . 27175 1 993 . 1 1 208 208 THR N N 15 115.198 0.050 . 1 . . . . . 208 THR N . 27175 1 994 . 1 1 209 209 LEU H H 1 9.514 0.005 . 1 . . . . . 209 LEU HN . 27175 1 995 . 1 1 209 209 LEU C C 13 177.676 0.050 . 1 . . . . . 209 LEU C . 27175 1 996 . 1 1 209 209 LEU CA C 13 58.203 0.050 . 1 . . . . . 209 LEU CA . 27175 1 997 . 1 1 209 209 LEU CB C 13 39.686 0.050 . 1 . . . . . 209 LEU CB . 27175 1 998 . 1 1 209 209 LEU N N 15 125.461 0.050 . 1 . . . . . 209 LEU N . 27175 1 999 . 1 1 210 210 GLU H H 1 8.614 0.005 . 1 . . . . . 210 GLU HN . 27175 1 1000 . 1 1 210 210 GLU C C 13 178.671 0.050 . 1 . . . . . 210 GLU C . 27175 1 1001 . 1 1 210 210 GLU CA C 13 59.399 0.050 . 1 . . . . . 210 GLU CA . 27175 1 1002 . 1 1 210 210 GLU CB C 13 28.433 0.050 . 1 . . . . . 210 GLU CB . 27175 1 1003 . 1 1 210 210 GLU N N 15 117.053 0.050 . 1 . . . . . 210 GLU N . 27175 1 1004 . 1 1 211 211 PHE H H 1 8.224 0.005 . 1 . . . . . 211 PHE HN . 27175 1 1005 . 1 1 211 211 PHE C C 13 176.625 0.050 . 1 . . . . . 211 PHE C . 27175 1 1006 . 1 1 211 211 PHE CA C 13 60.703 0.050 . 1 . . . . . 211 PHE CA . 27175 1 1007 . 1 1 211 211 PHE CB C 13 39.368 0.050 . 1 . . . . . 211 PHE CB . 27175 1 1008 . 1 1 211 211 PHE N N 15 122.734 0.050 . 1 . . . . . 211 PHE N . 27175 1 1009 . 1 1 212 212 LEU H H 1 8.424 0.005 . 1 . . . . . 212 LEU HN . 27175 1 1010 . 1 1 212 212 LEU C C 13 178.907 0.050 . 1 . . . . . 212 LEU C . 27175 1 1011 . 1 1 212 212 LEU CA C 13 58.708 0.050 . 1 . . . . . 212 LEU CA . 27175 1 1012 . 1 1 212 212 LEU CB C 13 39.566 0.050 . 1 . . . . . 212 LEU CB . 27175 1 1013 . 1 1 212 212 LEU N N 15 119.981 0.050 . 1 . . . . . 212 LEU N . 27175 1 1014 . 1 1 213 213 LYS H H 1 8.411 0.005 . 1 . . . . . 213 LYS HN . 27175 1 1015 . 1 1 213 213 LYS C C 13 177.930 0.050 . 1 . . . . . 213 LYS C . 27175 1 1016 . 1 1 213 213 LYS CA C 13 60.434 0.050 . 1 . . . . . 213 LYS CA . 27175 1 1017 . 1 1 213 213 LYS CB C 13 31.812 0.050 . 1 . . . . . 213 LYS CB . 27175 1 1018 . 1 1 213 213 LYS N N 15 116.667 0.050 . 1 . . . . . 213 LYS N . 27175 1 1019 . 1 1 214 214 GLU H H 1 7.819 0.005 . 1 . . . . . 214 GLU HN . 27175 1 1020 . 1 1 214 214 GLU C C 13 179.422 0.050 . 1 . . . . . 214 GLU C . 27175 1 1021 . 1 1 214 214 GLU CA C 13 58.994 0.050 . 1 . . . . . 214 GLU CA . 27175 1 1022 . 1 1 214 214 GLU CB C 13 28.521 0.050 . 1 . . . . . 214 GLU CB . 27175 1 1023 . 1 1 214 214 GLU N N 15 120.878 0.050 . 1 . . . . . 214 GLU N . 27175 1 1024 . 1 1 215 215 VAL H H 1 8.267 0.005 . 1 . . . . . 215 VAL HN . 27175 1 1025 . 1 1 215 215 VAL C C 13 178.256 0.050 . 1 . . . . . 215 VAL C . 27175 1 1026 . 1 1 215 215 VAL CA C 13 65.656 0.050 . 1 . . . . . 215 VAL CA . 27175 1 1027 . 1 1 215 215 VAL CB C 13 30.512 0.050 . 1 . . . . . 215 VAL CB . 27175 1 1028 . 1 1 215 215 VAL N N 15 120.752 0.050 . 1 . . . . . 215 VAL N . 27175 1 1029 . 1 1 216 216 TRP H H 1 8.482 0.005 . 1 . . . . . 216 TRP HN . 27175 1 1030 . 1 1 216 216 TRP CA C 13 60.447 0.050 . 1 . . . . . 216 TRP CA . 27175 1 1031 . 1 1 216 216 TRP CB C 13 28.526 0.050 . 1 . . . . . 216 TRP CB . 27175 1 1032 . 1 1 216 216 TRP N N 15 120.995 0.050 . 1 . . . . . 216 TRP N . 27175 1 1033 . 1 1 217 217 LEU H H 1 8.262 0.005 . 1 . . . . . 217 LEU HN . 27175 1 1034 . 1 1 217 217 LEU C C 13 179.748 0.050 . 1 . . . . . 217 LEU C . 27175 1 1035 . 1 1 217 217 LEU CA C 13 56.887 0.050 . 1 . . . . . 217 LEU CA . 27175 1 1036 . 1 1 217 217 LEU CB C 13 40.680 0.050 . 1 . . . . . 217 LEU CB . 27175 1 1037 . 1 1 217 217 LEU N N 15 117.464 0.050 . 1 . . . . . 217 LEU N . 27175 1 1038 . 1 1 218 218 GLN H H 1 7.870 0.005 . 1 . . . . . 218 GLN HN . 27175 1 1039 . 1 1 218 218 GLN C C 13 177.543 0.050 . 1 . . . . . 218 GLN C . 27175 1 1040 . 1 1 218 218 GLN CA C 13 56.992 0.050 . 1 . . . . . 218 GLN CA . 27175 1 1041 . 1 1 218 218 GLN CB C 13 27.750 0.050 . 1 . . . . . 218 GLN CB . 27175 1 1042 . 1 1 218 218 GLN N N 15 118.557 0.050 . 1 . . . . . 218 GLN N . 27175 1 1043 . 1 1 219 219 LYS H H 1 7.566 0.005 . 1 . . . . . 219 LYS HN . 27175 1 1044 . 1 1 219 219 LYS C C 13 176.444 0.050 . 1 . . . . . 219 LYS C . 27175 1 1045 . 1 1 219 219 LYS CA C 13 55.327 0.050 . 1 . . . . . 219 LYS CA . 27175 1 1046 . 1 1 219 219 LYS CB C 13 31.180 0.050 . 1 . . . . . 219 LYS CB . 27175 1 1047 . 1 1 219 219 LYS N N 15 118.462 0.050 . 1 . . . . . 219 LYS N . 27175 1 1048 . 1 1 220 220 GLN H H 1 7.680 0.005 . 1 . . . . . 220 GLN HN . 27175 1 1049 . 1 1 220 220 GLN C C 13 174.925 0.050 . 1 . . . . . 220 GLN C . 27175 1 1050 . 1 1 220 220 GLN CA C 13 55.005 0.050 . 1 . . . . . 220 GLN CA . 27175 1 1051 . 1 1 220 220 GLN CB C 13 27.696 0.050 . 1 . . . . . 220 GLN CB . 27175 1 1052 . 1 1 220 220 GLN N N 15 120.250 0.050 . 1 . . . . . 220 GLN N . 27175 1 1053 . 1 1 221 221 LYS H H 1 7.591 0.005 . 1 . . . . . 221 LYS HN . 27175 1 1054 . 1 1 221 221 LYS C C 13 181.351 0.050 . 1 . . . . . 221 LYS C . 27175 1 1055 . 1 1 221 221 LYS CA C 13 57.115 0.050 . 1 . . . . . 221 LYS CA . 27175 1 1056 . 1 1 221 221 LYS CB C 13 32.227 0.050 . 1 . . . . . 221 LYS CB . 27175 1 1057 . 1 1 221 221 LYS N N 15 127.828 0.050 . 1 . . . . . 221 LYS N . 27175 1 stop_ save_