data_6935 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6935 _Entry.Title ; Comparative NMR study on the impact of point mutations on protein stability of Pseudomonas mendocina lipase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-01-11 _Entry.Accession_date 2006-01-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Adrien Favier . . . 6935 2 Nathalie Sibille . . . 6935 3 Nico 'van Nuland' . A.J. . 6935 4 Rolf Boelens . . . 6935 5 Grant Ganshaw . . . 6935 6 Rick Bott . . . 6935 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Utrecht University' . 6935 . . Softlink . 6935 . . Genencor . 6935 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6935 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 435 6935 '15N chemical shifts' 235 6935 '1H chemical shifts' 235 6935 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2007-11-15 2006-01-11 update BMRB 'complete entry citation' 6935 1 . . 2006-08-07 2006-01-11 original author 'original release' 6935 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 6832 mutant 6935 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6935 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16823035 _Citation.Full_citation . _Citation.Title ; Comparative NMR study on the impact of point mutations on protein stability of Pseudomonas mendocina lipase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 8 _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 1915 _Citation.Page_last 1927 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 Nathalie Sibille . . . 6935 1 2 Adrien Favier . . . 6935 1 3 Ana Azuaga . I. . 6935 1 4 Grant Ganshaw . . . 6935 1 5 Rick Bott . . . 6935 1 6 Alexandre Bonvin . M.J.J. . 6935 1 7 Rolf Boelens . . . 6935 1 8 Nico 'van Nuland' . A.J. . 6935 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'backbone assignment' 6935 1 'H/D exchange' 6935 1 'Industrial enzymes' 6935 1 NMR 6935 1 'reduced spectral density mapping' 6935 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6935 _Assembly.ID 1 _Assembly.Name 'lipase WT' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 28000 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-inhibitor complex' 6935 1 stop_ 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 'lipase WT' 1 $WT . . yes native no no . . . 6935 1 2 e600 2 $EPP . . yes native no no . . . 6935 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 . . 'Extremely slow exchange' 6935 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'hydrolyze a range of complex ester-linked triglycerides' 6935 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WT _Entity.Sf_category entity _Entity.Sf_framecode WT _Entity.Entry_ID 6935 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Pseudomonas mendocina lipase enzyme' _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 ; APLPDTPGAPFPAVANFDRS GPYTVSSQSEGPSCRIYRPR DLGQGGVRHPVILWGNGTGA GPSTYAGLLSHWASHGFVVA AAETSNAGTGREMLACLDYL VRENDTPYGTYSGKLNTGRV GTSGHSQGGGGSIMAGQDTR VRTTAPIQPYTLGLGHDSAS QRRQQGPMFLMSGGGDTIAF PYLNAQPVYRRANVPVFWGE RRYVSHFEPVGSGGAYRGPS TAWFRFQLMDDQDARATFYG AQCSLCTSLLWSVERRGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 258 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no BMRB 6832 . PG . . . . . 100.00 258 99.22 99.22 0.00e+00 . . . . 6935 1 no PDB 2FX5 . "Pseudomonas Mendocina Lipase" . . . . . 100.00 258 100.00 100.00 0.00e+00 . . . . 6935 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID e600 . 6935 1 lipase . 6935 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID lipase BMRB 6935 1 e600 BMRB 6935 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 . ALA . 6935 1 2 . PRO . 6935 1 3 . LEU . 6935 1 4 . PRO . 6935 1 5 . ASP . 6935 1 6 . THR . 6935 1 7 . PRO . 6935 1 8 . GLY . 6935 1 9 . ALA . 6935 1 10 . PRO . 6935 1 11 . PHE . 6935 1 12 . PRO . 6935 1 13 . ALA . 6935 1 14 . VAL . 6935 1 15 . ALA . 6935 1 16 . ASN . 6935 1 17 . PHE . 6935 1 18 . ASP . 6935 1 19 . ARG . 6935 1 20 . SER . 6935 1 21 . GLY . 6935 1 22 . PRO . 6935 1 23 . TYR . 6935 1 24 . THR . 6935 1 25 . VAL . 6935 1 26 . SER . 6935 1 27 . SER . 6935 1 28 . GLN . 6935 1 29 . SER . 6935 1 30 . GLU . 6935 1 31 . GLY . 6935 1 32 . PRO . 6935 1 33 . SER . 6935 1 34 . CYS . 6935 1 35 . ARG . 6935 1 36 . ILE . 6935 1 37 . TYR . 6935 1 38 . ARG . 6935 1 39 . PRO . 6935 1 40 . ARG . 6935 1 41 . ASP . 6935 1 42 . LEU . 6935 1 43 . GLY . 6935 1 44 . GLN . 6935 1 45 . GLY . 6935 1 46 . GLY . 6935 1 47 . VAL . 6935 1 48 . ARG . 6935 1 49 . HIS . 6935 1 50 . PRO . 6935 1 51 . VAL . 6935 1 52 . ILE . 6935 1 53 . LEU . 6935 1 54 . TRP . 6935 1 55 . GLY . 6935 1 56 . ASN . 6935 1 57 . GLY . 6935 1 58 . THR . 6935 1 59 . GLY . 6935 1 60 . ALA . 6935 1 61 . GLY . 6935 1 62 . PRO . 6935 1 63 . SER . 6935 1 64 . THR . 6935 1 65 . TYR . 6935 1 66 . ALA . 6935 1 67 . GLY . 6935 1 68 . LEU . 6935 1 69 . LEU . 6935 1 70 . SER . 6935 1 71 . HIS . 6935 1 72 . TRP . 6935 1 73 . ALA . 6935 1 74 . SER . 6935 1 75 . HIS . 6935 1 76 . GLY . 6935 1 77 . PHE . 6935 1 78 . VAL . 6935 1 79 . VAL . 6935 1 80 . ALA . 6935 1 81 . ALA . 6935 1 82 . ALA . 6935 1 83 . GLU . 6935 1 84 . THR . 6935 1 85 . SER . 6935 1 86 . ASN . 6935 1 87 . ALA . 6935 1 88 . GLY . 6935 1 89 . THR . 6935 1 90 . GLY . 6935 1 91 . ARG . 6935 1 92 . GLU . 6935 1 93 . MET . 6935 1 94 . LEU . 6935 1 95 . ALA . 6935 1 96 . CYS . 6935 1 97 . LEU . 6935 1 98 . ASP . 6935 1 99 . TYR . 6935 1 100 . LEU . 6935 1 101 . VAL . 6935 1 102 . ARG . 6935 1 103 . GLU . 6935 1 104 . ASN . 6935 1 105 . ASP . 6935 1 106 . THR . 6935 1 107 . PRO . 6935 1 108 . TYR . 6935 1 109 . GLY . 6935 1 110 . THR . 6935 1 111 . TYR . 6935 1 112 . SER . 6935 1 113 . GLY . 6935 1 114 . LYS . 6935 1 115 . LEU . 6935 1 116 . ASN . 6935 1 117 . THR . 6935 1 118 . GLY . 6935 1 119 . ARG . 6935 1 120 . VAL . 6935 1 121 . GLY . 6935 1 122 . THR . 6935 1 123 . SER . 6935 1 124 . GLY . 6935 1 125 . HIS . 6935 1 126 . SER . 6935 1 127 . GLN . 6935 1 128 . GLY . 6935 1 129 . GLY . 6935 1 130 . GLY . 6935 1 131 . GLY . 6935 1 132 . SER . 6935 1 133 . ILE . 6935 1 134 . MET . 6935 1 135 . ALA . 6935 1 136 . GLY . 6935 1 137 . GLN . 6935 1 138 . ASP . 6935 1 139 . THR . 6935 1 140 . ARG . 6935 1 141 . VAL . 6935 1 142 . ARG . 6935 1 143 . THR . 6935 1 144 . THR . 6935 1 145 . ALA . 6935 1 146 . PRO . 6935 1 147 . ILE . 6935 1 148 . GLN . 6935 1 149 . PRO . 6935 1 150 . TYR . 6935 1 151 . THR . 6935 1 152 . LEU . 6935 1 153 . GLY . 6935 1 154 . LEU . 6935 1 155 . GLY . 6935 1 156 . HIS . 6935 1 157 . ASP . 6935 1 158 . SER . 6935 1 159 . ALA . 6935 1 160 . SER . 6935 1 161 . GLN . 6935 1 162 . ARG . 6935 1 163 . ARG . 6935 1 164 . GLN . 6935 1 165 . GLN . 6935 1 166 . GLY . 6935 1 167 . PRO . 6935 1 168 . MET . 6935 1 169 . PHE . 6935 1 170 . LEU . 6935 1 171 . MET . 6935 1 172 . SER . 6935 1 173 . GLY . 6935 1 174 . GLY . 6935 1 175 . GLY . 6935 1 176 . ASP . 6935 1 177 . THR . 6935 1 178 . ILE . 6935 1 179 . ALA . 6935 1 180 . PHE . 6935 1 181 . PRO . 6935 1 182 . TYR . 6935 1 183 . LEU . 6935 1 184 . ASN . 6935 1 185 . ALA . 6935 1 186 . GLN . 6935 1 187 . PRO . 6935 1 188 . VAL . 6935 1 189 . TYR . 6935 1 190 . ARG . 6935 1 191 . ARG . 6935 1 192 . ALA . 6935 1 193 . ASN . 6935 1 194 . VAL . 6935 1 195 . PRO . 6935 1 196 . VAL . 6935 1 197 . PHE . 6935 1 198 . TRP . 6935 1 199 . GLY . 6935 1 200 . GLU . 6935 1 201 . ARG . 6935 1 202 . ARG . 6935 1 203 . TYR . 6935 1 204 . VAL . 6935 1 205 . SER . 6935 1 206 . HIS . 6935 1 207 . PHE . 6935 1 208 . GLU . 6935 1 209 . PRO . 6935 1 210 . VAL . 6935 1 211 . GLY . 6935 1 212 . SER . 6935 1 213 . GLY . 6935 1 214 . GLY . 6935 1 215 . ALA . 6935 1 216 . TYR . 6935 1 217 . ARG . 6935 1 218 . GLY . 6935 1 219 . PRO . 6935 1 220 . SER . 6935 1 221 . THR . 6935 1 222 . ALA . 6935 1 223 . TRP . 6935 1 224 . PHE . 6935 1 225 . ARG . 6935 1 226 . PHE . 6935 1 227 . GLN . 6935 1 228 . LEU . 6935 1 229 . MET . 6935 1 230 . ASP . 6935 1 231 . ASP . 6935 1 232 . GLN . 6935 1 233 . ASP . 6935 1 234 . ALA . 6935 1 235 . ARG . 6935 1 236 . ALA . 6935 1 237 . THR . 6935 1 238 . PHE . 6935 1 239 . TYR . 6935 1 240 . GLY . 6935 1 241 . ALA . 6935 1 242 . GLN . 6935 1 243 . CYS . 6935 1 244 . SER . 6935 1 245 . LEU . 6935 1 246 . CYS . 6935 1 247 . THR . 6935 1 248 . SER . 6935 1 249 . LEU . 6935 1 250 . LEU . 6935 1 251 . TRP . 6935 1 252 . SER . 6935 1 253 . VAL . 6935 1 254 . GLU . 6935 1 255 . ARG . 6935 1 256 . ARG . 6935 1 257 . GLY . 6935 1 258 . LEU . 6935 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 . ALA 1 1 6935 1 . PRO 2 2 6935 1 . LEU 3 3 6935 1 . PRO 4 4 6935 1 . ASP 5 5 6935 1 . THR 6 6 6935 1 . PRO 7 7 6935 1 . GLY 8 8 6935 1 . ALA 9 9 6935 1 . PRO 10 10 6935 1 . PHE 11 11 6935 1 . PRO 12 12 6935 1 . ALA 13 13 6935 1 . VAL 14 14 6935 1 . ALA 15 15 6935 1 . ASN 16 16 6935 1 . PHE 17 17 6935 1 . ASP 18 18 6935 1 . ARG 19 19 6935 1 . SER 20 20 6935 1 . GLY 21 21 6935 1 . PRO 22 22 6935 1 . TYR 23 23 6935 1 . THR 24 24 6935 1 . VAL 25 25 6935 1 . SER 26 26 6935 1 . SER 27 27 6935 1 . GLN 28 28 6935 1 . SER 29 29 6935 1 . GLU 30 30 6935 1 . GLY 31 31 6935 1 . PRO 32 32 6935 1 . SER 33 33 6935 1 . CYS 34 34 6935 1 . ARG 35 35 6935 1 . ILE 36 36 6935 1 . TYR 37 37 6935 1 . ARG 38 38 6935 1 . PRO 39 39 6935 1 . ARG 40 40 6935 1 . ASP 41 41 6935 1 . LEU 42 42 6935 1 . GLY 43 43 6935 1 . GLN 44 44 6935 1 . GLY 45 45 6935 1 . GLY 46 46 6935 1 . VAL 47 47 6935 1 . ARG 48 48 6935 1 . HIS 49 49 6935 1 . PRO 50 50 6935 1 . VAL 51 51 6935 1 . ILE 52 52 6935 1 . LEU 53 53 6935 1 . TRP 54 54 6935 1 . GLY 55 55 6935 1 . ASN 56 56 6935 1 . GLY 57 57 6935 1 . THR 58 58 6935 1 . GLY 59 59 6935 1 . ALA 60 60 6935 1 . GLY 61 61 6935 1 . PRO 62 62 6935 1 . SER 63 63 6935 1 . THR 64 64 6935 1 . TYR 65 65 6935 1 . ALA 66 66 6935 1 . GLY 67 67 6935 1 . LEU 68 68 6935 1 . LEU 69 69 6935 1 . SER 70 70 6935 1 . HIS 71 71 6935 1 . TRP 72 72 6935 1 . ALA 73 73 6935 1 . SER 74 74 6935 1 . HIS 75 75 6935 1 . GLY 76 76 6935 1 . PHE 77 77 6935 1 . VAL 78 78 6935 1 . VAL 79 79 6935 1 . ALA 80 80 6935 1 . ALA 81 81 6935 1 . ALA 82 82 6935 1 . GLU 83 83 6935 1 . THR 84 84 6935 1 . SER 85 85 6935 1 . ASN 86 86 6935 1 . ALA 87 87 6935 1 . GLY 88 88 6935 1 . THR 89 89 6935 1 . GLY 90 90 6935 1 . ARG 91 91 6935 1 . GLU 92 92 6935 1 . MET 93 93 6935 1 . LEU 94 94 6935 1 . ALA 95 95 6935 1 . CYS 96 96 6935 1 . LEU 97 97 6935 1 . ASP 98 98 6935 1 . TYR 99 99 6935 1 . LEU 100 100 6935 1 . VAL 101 101 6935 1 . ARG 102 102 6935 1 . GLU 103 103 6935 1 . ASN 104 104 6935 1 . ASP 105 105 6935 1 . THR 106 106 6935 1 . PRO 107 107 6935 1 . TYR 108 108 6935 1 . GLY 109 109 6935 1 . THR 110 110 6935 1 . TYR 111 111 6935 1 . SER 112 112 6935 1 . GLY 113 113 6935 1 . LYS 114 114 6935 1 . LEU 115 115 6935 1 . ASN 116 116 6935 1 . THR 117 117 6935 1 . GLY 118 118 6935 1 . ARG 119 119 6935 1 . VAL 120 120 6935 1 . GLY 121 121 6935 1 . THR 122 122 6935 1 . SER 123 123 6935 1 . GLY 124 124 6935 1 . HIS 125 125 6935 1 . SER 126 126 6935 1 . GLN 127 127 6935 1 . GLY 128 128 6935 1 . GLY 129 129 6935 1 . GLY 130 130 6935 1 . GLY 131 131 6935 1 . SER 132 132 6935 1 . ILE 133 133 6935 1 . MET 134 134 6935 1 . ALA 135 135 6935 1 . GLY 136 136 6935 1 . GLN 137 137 6935 1 . ASP 138 138 6935 1 . THR 139 139 6935 1 . ARG 140 140 6935 1 . VAL 141 141 6935 1 . ARG 142 142 6935 1 . THR 143 143 6935 1 . THR 144 144 6935 1 . ALA 145 145 6935 1 . PRO 146 146 6935 1 . ILE 147 147 6935 1 . GLN 148 148 6935 1 . PRO 149 149 6935 1 . TYR 150 150 6935 1 . THR 151 151 6935 1 . LEU 152 152 6935 1 . GLY 153 153 6935 1 . LEU 154 154 6935 1 . GLY 155 155 6935 1 . HIS 156 156 6935 1 . ASP 157 157 6935 1 . SER 158 158 6935 1 . ALA 159 159 6935 1 . SER 160 160 6935 1 . GLN 161 161 6935 1 . ARG 162 162 6935 1 . ARG 163 163 6935 1 . GLN 164 164 6935 1 . GLN 165 165 6935 1 . GLY 166 166 6935 1 . PRO 167 167 6935 1 . MET 168 168 6935 1 . PHE 169 169 6935 1 . LEU 170 170 6935 1 . MET 171 171 6935 1 . SER 172 172 6935 1 . GLY 173 173 6935 1 . GLY 174 174 6935 1 . GLY 175 175 6935 1 . ASP 176 176 6935 1 . THR 177 177 6935 1 . ILE 178 178 6935 1 . ALA 179 179 6935 1 . PHE 180 180 6935 1 . PRO 181 181 6935 1 . TYR 182 182 6935 1 . LEU 183 183 6935 1 . ASN 184 184 6935 1 . ALA 185 185 6935 1 . GLN 186 186 6935 1 . PRO 187 187 6935 1 . VAL 188 188 6935 1 . TYR 189 189 6935 1 . ARG 190 190 6935 1 . ARG 191 191 6935 1 . ALA 192 192 6935 1 . ASN 193 193 6935 1 . VAL 194 194 6935 1 . PRO 195 195 6935 1 . VAL 196 196 6935 1 . PHE 197 197 6935 1 . TRP 198 198 6935 1 . GLY 199 199 6935 1 . GLU 200 200 6935 1 . ARG 201 201 6935 1 . ARG 202 202 6935 1 . TYR 203 203 6935 1 . VAL 204 204 6935 1 . SER 205 205 6935 1 . HIS 206 206 6935 1 . PHE 207 207 6935 1 . GLU 208 208 6935 1 . PRO 209 209 6935 1 . VAL 210 210 6935 1 . GLY 211 211 6935 1 . SER 212 212 6935 1 . GLY 213 213 6935 1 . GLY 214 214 6935 1 . ALA 215 215 6935 1 . TYR 216 216 6935 1 . ARG 217 217 6935 1 . GLY 218 218 6935 1 . PRO 219 219 6935 1 . SER 220 220 6935 1 . THR 221 221 6935 1 . ALA 222 222 6935 1 . TRP 223 223 6935 1 . PHE 224 224 6935 1 . ARG 225 225 6935 1 . PHE 226 226 6935 1 . GLN 227 227 6935 1 . LEU 228 228 6935 1 . MET 229 229 6935 1 . ASP 230 230 6935 1 . ASP 231 231 6935 1 . GLN 232 232 6935 1 . ASP 233 233 6935 1 . ALA 234 234 6935 1 . ARG 235 235 6935 1 . ALA 236 236 6935 1 . THR 237 237 6935 1 . PHE 238 238 6935 1 . TYR 239 239 6935 1 . GLY 240 240 6935 1 . ALA 241 241 6935 1 . GLN 242 242 6935 1 . CYS 243 243 6935 1 . SER 244 244 6935 1 . LEU 245 245 6935 1 . CYS 246 246 6935 1 . THR 247 247 6935 1 . SER 248 248 6935 1 . LEU 249 249 6935 1 . LEU 250 250 6935 1 . TRP 251 251 6935 1 . SER 252 252 6935 1 . VAL 253 253 6935 1 . GLU 254 254 6935 1 . ARG 255 255 6935 1 . ARG 256 256 6935 1 . GLY 257 257 6935 1 . LEU 258 258 6935 1 stop_ save_ save_EPP _Entity.Sf_category entity _Entity.Sf_framecode EPP _Entity.Entry_ID 6935 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name EPP _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID EPP _Entity.Nonpolymer_comp_label $chem_comp_EPP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . EPP . 6935 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 6935 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $WT . 300 organism . 'Pseudomonas mendocina' 'Pseudomonas mendocina' . . Bacteria . Pseudomonas mendocina . . . . . . . . . . . . . . . . . . . . . 6935 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 6935 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $WT . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6935 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EPP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EPP _Chem_comp.Entry_ID 6935 _Chem_comp.ID EPP _Chem_comp.Provenance . _Chem_comp.Name 'DIETHYL P-NITROPHENYL PHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code EPP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EPP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 yes _Chem_comp.Formula 'C10 H14 N O6 P' _Chem_comp.Formula_weight 275.195 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 1 13:00:38 2011 ; _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 CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 6935 EPP CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6935 EPP CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O SMILES CACTVS 2.87 6935 EPP CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O SMILES_CANONICAL CACTVS 2.87 6935 EPP InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 InChI InChI 1.03 6935 EPP WYMSBXTXOHUIGT-UHFFFAOYSA-N InChIKey InChI 1.03 6935 EPP 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 'diethyl (4-nitrophenyl) phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6935 EPP 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 . . N 0 . . . . no no . . . . . . . . . . 1.732 0.410 0.035 1 . 6935 EPP O1 . O1 . . O . . N 0 . . . . no no . . . . . . . . . . 3.266 0.662 0.452 2 . 6935 EPP O2 . O2 . . O . . N 0 . . . . no no . . . . . . . . . . 1.597 -1.032 -0.669 3 . 6935 EPP O3 . O3 . . O . . N 0 . . . . no no . . . . . . . . . . 0.804 0.453 1.350 4 . 6935 EPP O4 . O4 . . O . . N 0 . . . . no no . . . . . . . . . . 1.298 1.463 -0.910 5 . 6935 EPP C11 . C11 . . C . . N 0 . . . . no no . . . . . . . . . . 4.018 0.729 -0.761 6 . 6935 EPP C12 . C12 . . C . . N 0 . . . . no no . . . . . . . . . . 5.493 0.968 -0.434 7 . 6935 EPP C21 . C21 . . C . . N 0 . . . . no no . . . . . . . . . . 2.028 -2.001 0.288 8 . 6935 EPP C22 . C22 . . C . . N 0 . . . . no no . . . . . . . . . . 1.924 -3.401 -0.321 9 . 6935 EPP C1 . C1 . . C . . N 0 . . . . yes no . . . . . . . . . . -0.483 0.348 0.927 10 . 6935 EPP C2 . C2 . . C . . N 0 . . . . yes no . . . . . . . . . . -1.072 -0.901 0.799 11 . 6935 EPP C3 . C3 . . C . . N 0 . . . . yes no . . . . . . . . . . -2.381 -1.006 0.369 12 . 6935 EPP C4 . C4 . . C . . N 0 . . . . yes no . . . . . . . . . . -3.103 0.134 0.066 13 . 6935 EPP C5 . C5 . . C . . N 0 . . . . yes no . . . . . . . . . . -2.518 1.380 0.193 14 . 6935 EPP C6 . C6 . . C . . N 0 . . . . yes no . . . . . . . . . . -1.212 1.490 0.628 15 . 6935 EPP N4 . N4 . . N . . N 1 . . . . no no . . . . . . . . . . -4.505 0.019 -0.396 16 . 6935 EPP O5 . O5 . . O . . N -1 . . . . no no . . . . . . . . . . -5.021 -1.079 -0.508 17 . 6935 EPP O6 . O6 . . O . . N 0 . . . . no no . . . . . . . . . . -5.142 1.022 -0.663 18 . 6935 EPP H111 . H111 . . H . . N 0 . . . . no no . . . . . . . . . . 3.644 1.548 -1.375 19 . 6935 EPP H112 . H112 . . H . . N 0 . . . . no no . . . . . . . . . . 3.914 -0.210 -1.306 20 . 6935 EPP H121 . H121 . . H . . N 0 . . . . no no . . . . . . . . . . 5.597 1.907 0.110 21 . 6935 EPP H122 . H122 . . H . . N 0 . . . . no no . . . . . . . . . . 5.867 0.149 0.180 22 . 6935 EPP H123 . H123 . . H . . N 0 . . . . no no . . . . . . . . . . 6.067 1.020 -1.360 23 . 6935 EPP H211 . H211 . . H . . N 0 . . . . no no . . . . . . . . . . 3.063 -1.802 0.566 24 . 6935 EPP H212 . H212 . . H . . N 0 . . . . no no . . . . . . . . . . 1.396 -1.943 1.174 25 . 6935 EPP H221 . H221 . . H . . N 0 . . . . no no . . . . . . . . . . 2.556 -3.459 -1.207 26 . 6935 EPP H222 . H222 . . H . . N 0 . . . . no no . . . . . . . . . . 2.253 -4.140 0.409 27 . 6935 EPP H223 . H223 . . H . . N 0 . . . . no no . . . . . . . . . . 0.889 -3.600 -0.599 28 . 6935 EPP H2 . H2 . . H . . N 0 . . . . no no . . . . . . . . . . -0.508 -1.792 1.035 29 . 6935 EPP H3 . H3 . . H . . N 0 . . . . no no . . . . . . . . . . -2.840 -1.978 0.269 30 . 6935 EPP H5 . H5 . . H . . N 0 . . . . no no . . . . . . . . . . -3.084 2.268 -0.045 31 . 6935 EPP H6 . H6 . . H . . N 0 . . . . no no . . . . . . . . . . -0.755 2.464 0.727 32 . 6935 EPP 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 O1 no N 1 . 6935 EPP 2 . SING P O2 no N 2 . 6935 EPP 3 . SING P O3 no N 3 . 6935 EPP 4 . DOUB P O4 no N 4 . 6935 EPP 5 . SING O1 C11 no N 5 . 6935 EPP 6 . SING O2 C21 no N 6 . 6935 EPP 7 . SING O3 C1 no N 7 . 6935 EPP 8 . SING C11 C12 no N 8 . 6935 EPP 9 . SING C11 H111 no N 9 . 6935 EPP 10 . SING C11 H112 no N 10 . 6935 EPP 11 . SING C12 H121 no N 11 . 6935 EPP 12 . SING C12 H122 no N 12 . 6935 EPP 13 . SING C12 H123 no N 13 . 6935 EPP 14 . SING C21 C22 no N 14 . 6935 EPP 15 . SING C21 H211 no N 15 . 6935 EPP 16 . SING C21 H212 no N 16 . 6935 EPP 17 . SING C22 H221 no N 17 . 6935 EPP 18 . SING C22 H222 no N 18 . 6935 EPP 19 . SING C22 H223 no N 19 . 6935 EPP 20 . DOUB C1 C2 yes N 20 . 6935 EPP 21 . SING C1 C6 yes N 21 . 6935 EPP 22 . SING C2 C3 yes N 22 . 6935 EPP 23 . SING C2 H2 no N 23 . 6935 EPP 24 . DOUB C3 C4 yes N 24 . 6935 EPP 25 . SING C3 H3 no N 25 . 6935 EPP 26 . SING C4 C5 yes N 26 . 6935 EPP 27 . SING C4 N4 no N 27 . 6935 EPP 28 . DOUB C5 C6 yes N 28 . 6935 EPP 29 . SING C5 H5 no N 29 . 6935 EPP 30 . SING C6 H6 no N 30 . 6935 EPP 31 . SING N4 O5 no N 31 . 6935 EPP 32 . DOUB N4 O6 no N 32 . 6935 EPP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6935 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Pseudomonas mendocina lipase enzyme' '[U-95% 13C; U-90% 15N]' . . 1 $WT . . 0.8 . . mM 0.1 . . . 6935 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6935 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Pseudomonas mendocina lipase enzyme' '[U-90% 15N]' . . 1 $WT . . 0.4 . . mM 0.1 . . . 6935 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6935 _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 pH 5.8 0.1 pH 6935 1 temperature 313 0.1 K 6935 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6935 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6935 _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 1H15N_HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6935 1 2 HNCA no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6935 1 3 CBCACONH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6935 1 4 HNCACB no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6935 1 5 HNCO no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6935 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6935 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6935 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6935 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6935 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6935 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.015 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . 1H15N_HSQC 1 $sample_1 isotropic 6935 1 . HNCA 1 $sample_1 isotropic 6935 1 . CBCACONH 1 $sample_1 isotropic 6935 1 . HNCACB 1 $sample_1 isotropic 6935 1 . HNCO 1 $sample_1 isotropic 6935 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 62.60 0.2 . 1 . . . . 2 PRO CA . 6935 1 2 . 1 1 2 2 PRO CB C 13 31.92 0.2 . 1 . . . . 2 PRO CB . 6935 1 3 . 1 1 3 3 LEU H H 1 8.50 0.015 . 1 . . . . 3 LEU HN . 6935 1 4 . 1 1 3 3 LEU N N 15 121.57 0.2 . 1 . . . . 3 LEU N . 6935 1 5 . 1 1 4 4 PRO CA C 13 62.77 0.2 . 1 . . . . 4 PRO CA . 6935 1 6 . 1 1 4 4 PRO CB C 13 31.97 0.2 . 1 . . . . 4 PRO CB . 6935 1 7 . 1 1 5 5 ASP H H 1 8.37 0.015 . 1 . . . . 5 ASP HN . 6935 1 8 . 1 1 5 5 ASP CA C 13 53.83 0.2 . 1 . . . . 5 ASP CA . 6935 1 9 . 1 1 5 5 ASP CB C 13 41.31 0.2 . 1 . . . . 5 ASP CB . 6935 1 10 . 1 1 5 5 ASP N N 15 123.18 0.2 . 1 . . . . 5 ASP N . 6935 1 11 . 1 1 6 6 THR H H 1 8.25 0.015 . 1 . . . . 6 THR HN . 6935 1 12 . 1 1 6 6 THR N N 15 117.37 0.2 . 1 . . . . 6 THR N . 6935 1 13 . 1 1 7 7 PRO CA C 13 62.62 0.2 . 1 . . . . 7 PRO CA . 6935 1 14 . 1 1 7 7 PRO CB C 13 32.28 0.2 . 1 . . . . 7 PRO CB . 6935 1 15 . 1 1 8 8 GLY H H 1 7.80 0.015 . 1 . . . . 8 GLY HN . 6935 1 16 . 1 1 8 8 GLY CA C 13 43.82 0.2 . 1 . . . . 8 GLY CA . 6935 1 17 . 1 1 8 8 GLY N N 15 108.64 0.2 . 1 . . . . 8 GLY N . 6935 1 18 . 1 1 9 9 ALA H H 1 7.41 0.015 . 1 . . . . 9 ALA HN . 6935 1 19 . 1 1 9 9 ALA N N 15 128.04 0.2 . 1 . . . . 9 ALA N . 6935 1 20 . 1 1 10 10 PRO CA C 13 62.60 0.2 . 1 . . . . 10 PRO CA . 6935 1 21 . 1 1 10 10 PRO CB C 13 31.92 0.2 . 1 . . . . 10 PRO CB . 6935 1 22 . 1 1 11 11 PHE H H 1 8.59 0.015 . 1 . . . . 11 PHE HN . 6935 1 23 . 1 1 11 11 PHE N N 15 120.92 0.2 . 1 . . . . 11 PHE N . 6935 1 24 . 1 1 12 12 PRO CA C 13 62.80 0.2 . 1 . . . . 12 PRO CA . 6935 1 25 . 1 1 12 12 PRO CB C 13 32.40 0.2 . 1 . . . . 12 PRO CB . 6935 1 26 . 1 1 13 13 ALA H H 1 8.25 0.015 . 1 . . . . 13 ALA HN . 6935 1 27 . 1 1 13 13 ALA CA C 13 52.00 0.2 . 1 . . . . 13 ALA CA . 6935 1 28 . 1 1 13 13 ALA CB C 13 20.18 0.2 . 1 . . . . 13 ALA CB . 6935 1 29 . 1 1 13 13 ALA N N 15 121.03 0.2 . 1 . . . . 13 ALA N . 6935 1 30 . 1 1 14 14 VAL H H 1 8.81 0.015 . 1 . . . . 14 VAL HN . 6935 1 31 . 1 1 14 14 VAL CA C 13 59.18 0.2 . 1 . . . . 14 VAL CA . 6935 1 32 . 1 1 14 14 VAL CB C 13 34.78 0.2 . 1 . . . . 14 VAL CB . 6935 1 33 . 1 1 14 14 VAL N N 15 113.33 0.2 . 1 . . . . 14 VAL N . 6935 1 34 . 1 1 15 15 ALA H H 1 8.43 0.015 . 1 . . . . 15 ALA HN . 6935 1 35 . 1 1 15 15 ALA CA C 13 52.91 0.2 . 1 . . . . 15 ALA CA . 6935 1 36 . 1 1 15 15 ALA CB C 13 19.49 0.2 . 1 . . . . 15 ALA CB . 6935 1 37 . 1 1 15 15 ALA N N 15 122.69 0.2 . 1 . . . . 15 ALA N . 6935 1 38 . 1 1 16 16 ASN H H 1 7.11 0.015 . 1 . . . . 16 ASN HN . 6935 1 39 . 1 1 16 16 ASN CA C 13 52.11 0.2 . 1 . . . . 16 ASN CA . 6935 1 40 . 1 1 16 16 ASN CB C 13 40.89 0.2 . 1 . . . . 16 ASN CB . 6935 1 41 . 1 1 16 16 ASN N N 15 112.19 0.2 . 1 . . . . 16 ASN N . 6935 1 42 . 1 1 17 17 PHE H H 1 8.63 0.015 . 1 . . . . 17 PHE HN . 6935 1 43 . 1 1 17 17 PHE CA C 13 58.91 0.2 . 1 . . . . 17 PHE CA . 6935 1 44 . 1 1 17 17 PHE CB C 13 39.12 0.2 . 1 . . . . 17 PHE CB . 6935 1 45 . 1 1 17 17 PHE N N 15 122.62 0.2 . 1 . . . . 17 PHE N . 6935 1 46 . 1 1 18 18 ASP H H 1 8.77 0.015 . 1 . . . . 18 ASP HN . 6935 1 47 . 1 1 18 18 ASP CA C 13 54.25 0.2 . 1 . . . . 18 ASP CA . 6935 1 48 . 1 1 18 18 ASP CB C 13 42.02 0.2 . 1 . . . . 18 ASP CB . 6935 1 49 . 1 1 18 18 ASP N N 15 115.85 0.2 . 1 . . . . 18 ASP N . 6935 1 50 . 1 1 19 19 ARG H H 1 7.49 0.015 . 1 . . . . 19 ARG HN . 6935 1 51 . 1 1 19 19 ARG CA C 13 54.04 0.2 . 1 . . . . 19 ARG CA . 6935 1 52 . 1 1 19 19 ARG CB C 13 33.01 0.2 . 1 . . . . 19 ARG CB . 6935 1 53 . 1 1 19 19 ARG N N 15 118.74 0.2 . 1 . . . . 19 ARG N . 6935 1 54 . 1 1 20 20 SER H H 1 8.63 0.015 . 1 . . . . 20 SER HN . 6935 1 55 . 1 1 20 20 SER CA C 13 60.28 0.2 . 1 . . . . 20 SER CA . 6935 1 56 . 1 1 20 20 SER CB C 13 63.66 0.2 . 1 . . . . 20 SER CB . 6935 1 57 . 1 1 20 20 SER N N 15 117.81 0.2 . 1 . . . . 20 SER N . 6935 1 58 . 1 1 21 21 GLY H H 1 8.53 0.015 . 1 . . . . 21 GLY HN . 6935 1 59 . 1 1 21 21 GLY N N 15 111.92 0.2 . 1 . . . . 21 GLY N . 6935 1 60 . 1 1 22 22 PRO CA C 13 63.72 0.2 . 1 . . . . 22 PRO CA . 6935 1 61 . 1 1 22 22 PRO CB C 13 32.45 0.2 . 1 . . . . 22 PRO CB . 6935 1 62 . 1 1 23 23 TYR H H 1 8.30 0.015 . 1 . . . . 23 TYR HN . 6935 1 63 . 1 1 23 23 TYR CA C 13 58.03 0.2 . 1 . . . . 23 TYR CA . 6935 1 64 . 1 1 23 23 TYR CB C 13 38.32 0.2 . 1 . . . . 23 TYR CB . 6935 1 65 . 1 1 23 23 TYR N N 15 119.14 0.2 . 1 . . . . 23 TYR N . 6935 1 66 . 1 1 24 24 THR H H 1 8.43 0.015 . 1 . . . . 24 THR HN . 6935 1 67 . 1 1 24 24 THR CA C 13 62.73 0.2 . 1 . . . . 24 THR CA . 6935 1 68 . 1 1 24 24 THR CB C 13 69.60 0.2 . 1 . . . . 24 THR CB . 6935 1 69 . 1 1 24 24 THR N N 15 118.75 0.2 . 1 . . . . 24 THR N . 6935 1 70 . 1 1 25 25 VAL H H 1 8.60 0.015 . 1 . . . . 25 VAL HN . 6935 1 71 . 1 1 25 25 VAL CA C 13 61.16 0.2 . 1 . . . . 25 VAL CA . 6935 1 72 . 1 1 25 25 VAL N N 15 115.44 0.2 . 1 . . . . 25 VAL N . 6935 1 73 . 1 1 26 26 SER H H 1 9.19 0.015 . 1 . . . . 26 SER HN . 6935 1 74 . 1 1 26 26 SER CA C 13 57.00 0.2 . 1 . . . . 26 SER CA . 6935 1 75 . 1 1 26 26 SER CB C 13 66.40 0.2 . 1 . . . . 26 SER CB . 6935 1 76 . 1 1 26 26 SER N N 15 114.88 0.2 . 1 . . . . 26 SER N . 6935 1 77 . 1 1 27 27 SER H H 1 8.03 0.015 . 1 . . . . 27 SER HN . 6935 1 78 . 1 1 27 27 SER CA C 13 56.66 0.2 . 1 . . . . 27 SER CA . 6935 1 79 . 1 1 27 27 SER CB C 13 66.50 0.2 . 1 . . . . 27 SER CB . 6935 1 80 . 1 1 27 27 SER N N 15 113.61 0.2 . 1 . . . . 27 SER N . 6935 1 81 . 1 1 28 28 GLN H H 1 7.75 0.015 . 1 . . . . 28 GLN HN . 6935 1 82 . 1 1 28 28 GLN CA C 13 54.97 0.2 . 1 . . . . 28 GLN CA . 6935 1 83 . 1 1 28 28 GLN CB C 13 31.88 0.2 . 1 . . . . 28 GLN CB . 6935 1 84 . 1 1 28 28 GLN N N 15 118.28 0.2 . 1 . . . . 28 GLN N . 6935 1 85 . 1 1 29 29 SER H H 1 8.73 0.015 . 1 . . . . 29 SER HN . 6935 1 86 . 1 1 29 29 SER CA C 13 58.22 0.2 . 1 . . . . 29 SER CA . 6935 1 87 . 1 1 29 29 SER CB C 13 62.78 0.2 . 1 . . . . 29 SER CB . 6935 1 88 . 1 1 29 29 SER N N 15 120.37 0.2 . 1 . . . . 29 SER N . 6935 1 89 . 1 1 30 30 GLU H H 1 9.09 0.015 . 1 . . . . 30 GLU HN . 6935 1 90 . 1 1 30 30 GLU CA C 13 54.97 0.2 . 1 . . . . 30 GLU CA . 6935 1 91 . 1 1 30 30 GLU CB C 13 33.41 0.2 . 1 . . . . 30 GLU CB . 6935 1 92 . 1 1 30 30 GLU N N 15 124.49 0.2 . 1 . . . . 30 GLU N . 6935 1 93 . 1 1 31 31 GLY H H 1 8.32 0.015 . 1 . . . . 31 GLY HN . 6935 1 94 . 1 1 31 31 GLY N N 15 106.99 0.2 . 1 . . . . 31 GLY N . 6935 1 95 . 1 1 32 32 PRO CA C 13 61.28 0.2 . 1 . . . . 32 PRO CA . 6935 1 96 . 1 1 32 32 PRO CB C 13 27.94 0.2 . 1 . . . . 32 PRO CB . 6935 1 97 . 1 1 33 33 SER H H 1 8.20 0.015 . 1 . . . . 33 SER HN . 6935 1 98 . 1 1 33 33 SER CA C 13 58.11 0.2 . 1 . . . . 33 SER CA . 6935 1 99 . 1 1 33 33 SER CB C 13 61.00 0.2 . 1 . . . . 33 SER CB . 6935 1 100 . 1 1 33 33 SER N N 15 113.91 0.2 . 1 . . . . 33 SER N . 6935 1 101 . 1 1 34 34 CYS H H 1 7.28 0.015 . 1 . . . . 34 CYS HN . 6935 1 102 . 1 1 34 34 CYS CA C 13 54.06 0.2 . 1 . . . . 34 CYS CA . 6935 1 103 . 1 1 34 34 CYS CB C 13 45.64 0.2 . 1 . . . . 34 CYS CB . 6935 1 104 . 1 1 34 34 CYS N N 15 116.89 0.2 . 1 . . . . 34 CYS N . 6935 1 105 . 1 1 35 35 ARG H H 1 9.95 0.015 . 1 . . . . 35 ARG HN . 6935 1 106 . 1 1 35 35 ARG CA C 13 54.71 0.2 . 1 . . . . 35 ARG CA . 6935 1 107 . 1 1 35 35 ARG CB C 13 30.68 0.2 . 1 . . . . 35 ARG CB . 6935 1 108 . 1 1 35 35 ARG N N 15 126.79 0.2 . 1 . . . . 35 ARG N . 6935 1 109 . 1 1 36 36 ILE H H 1 8.73 0.015 . 1 . . . . 36 ILE HN . 6935 1 110 . 1 1 36 36 ILE CA C 13 58.98 0.2 . 1 . . . . 36 ILE CA . 6935 1 111 . 1 1 36 36 ILE CB C 13 37.86 0.2 . 1 . . . . 36 ILE CB . 6935 1 112 . 1 1 36 36 ILE N N 15 128.32 0.2 . 1 . . . . 36 ILE N . 6935 1 113 . 1 1 37 37 TYR H H 1 9.76 0.015 . 1 . . . . 37 TYR HN . 6935 1 114 . 1 1 37 37 TYR CA C 13 56.43 0.2 . 1 . . . . 37 TYR CA . 6935 1 115 . 1 1 37 37 TYR CB C 13 40.34 0.2 . 1 . . . . 37 TYR CB . 6935 1 116 . 1 1 37 37 TYR N N 15 129.41 0.2 . 1 . . . . 37 TYR N . 6935 1 117 . 1 1 38 38 ARG H H 1 8.88 0.015 . 1 . . . . 38 ARG HN . 6935 1 118 . 1 1 38 38 ARG N N 15 116.77 0.2 . 1 . . . . 38 ARG N . 6935 1 119 . 1 1 39 39 PRO CA C 13 62.72 0.2 . 1 . . . . 39 PRO CA . 6935 1 120 . 1 1 39 39 PRO CB C 13 33.53 0.2 . 1 . . . . 39 PRO CB . 6935 1 121 . 1 1 40 40 ARG H H 1 8.75 0.015 . 1 . . . . 40 ARG HN . 6935 1 122 . 1 1 40 40 ARG CA C 13 58.86 0.2 . 1 . . . . 40 ARG CA . 6935 1 123 . 1 1 40 40 ARG CB C 13 30.64 0.2 . 1 . . . . 40 ARG CB . 6935 1 124 . 1 1 40 40 ARG N N 15 125.86 0.2 . 1 . . . . 40 ARG N . 6935 1 125 . 1 1 41 41 ASP H H 1 8.47 0.015 . 1 . . . . 41 ASP HN . 6935 1 126 . 1 1 41 41 ASP CA C 13 51.88 0.2 . 1 . . . . 41 ASP CA . 6935 1 127 . 1 1 41 41 ASP CB C 13 40.81 0.2 . 1 . . . . 41 ASP CB . 6935 1 128 . 1 1 41 41 ASP N N 15 118.88 0.2 . 1 . . . . 41 ASP N . 6935 1 129 . 1 1 42 42 LEU H H 1 7.97 0.015 . 1 . . . . 42 LEU HN . 6935 1 130 . 1 1 42 42 LEU CA C 13 54.94 0.2 . 1 . . . . 42 LEU CA . 6935 1 131 . 1 1 42 42 LEU CB C 13 43.73 0.2 . 1 . . . . 42 LEU CB . 6935 1 132 . 1 1 42 42 LEU N N 15 121.78 0.2 . 1 . . . . 42 LEU N . 6935 1 133 . 1 1 43 43 GLY H H 1 12.67 0.015 . 1 . . . . 43 GLY HN . 6935 1 134 . 1 1 43 43 GLY CA C 13 45.06 0.2 . 1 . . . . 43 GLY CA . 6935 1 135 . 1 1 43 43 GLY N N 15 115.97 0.2 . 1 . . . . 43 GLY N . 6935 1 136 . 1 1 44 44 GLN H H 1 7.87 0.015 . 1 . . . . 44 GLN HN . 6935 1 137 . 1 1 44 44 GLN CA C 13 57.76 0.2 . 1 . . . . 44 GLN CA . 6935 1 138 . 1 1 44 44 GLN CB C 13 29.22 0.2 . 1 . . . . 44 GLN CB . 6935 1 139 . 1 1 44 44 GLN N N 15 121.77 0.2 . 1 . . . . 44 GLN N . 6935 1 140 . 1 1 45 45 GLY H H 1 9.21 0.015 . 1 . . . . 45 GLY HN . 6935 1 141 . 1 1 45 45 GLY CA C 13 45.97 0.2 . 1 . . . . 45 GLY CA . 6935 1 142 . 1 1 45 45 GLY N N 15 115.28 0.2 . 1 . . . . 45 GLY N . 6935 1 143 . 1 1 46 46 GLY H H 1 8.31 0.015 . 1 . . . . 46 GLY HN . 6935 1 144 . 1 1 46 46 GLY CA C 13 45.33 0.2 . 1 . . . . 46 GLY CA . 6935 1 145 . 1 1 46 46 GLY N N 15 105.90 0.2 . 1 . . . . 46 GLY N . 6935 1 146 . 1 1 47 47 VAL H H 1 6.40 0.015 . 1 . . . . 47 VAL HN . 6935 1 147 . 1 1 47 47 VAL CA C 13 61.06 0.2 . 1 . . . . 47 VAL CA . 6935 1 148 . 1 1 47 47 VAL CB C 13 32.24 0.2 . 1 . . . . 47 VAL CB . 6935 1 149 . 1 1 47 47 VAL N N 15 114.88 0.2 . 1 . . . . 47 VAL N . 6935 1 150 . 1 1 48 48 ARG H H 1 8.11 0.015 . 1 . . . . 48 ARG HN . 6935 1 151 . 1 1 48 48 ARG CA C 13 54.78 0.2 . 1 . . . . 48 ARG CA . 6935 1 152 . 1 1 48 48 ARG CB C 13 32.65 0.2 . 1 . . . . 48 ARG CB . 6935 1 153 . 1 1 48 48 ARG N N 15 117.48 0.2 . 1 . . . . 48 ARG N . 6935 1 154 . 1 1 49 49 HIS H H 1 8.64 0.015 . 1 . . . . 49 HIS HN . 6935 1 155 . 1 1 49 49 HIS N N 15 123.12 0.2 . 1 . . . . 49 HIS N . 6935 1 156 . 1 1 50 50 PRO CA C 13 61.81 0.2 . 1 . . . . 50 PRO CA . 6935 1 157 . 1 1 50 50 PRO CB C 13 33.88 0.2 . 1 . . . . 50 PRO CB . 6935 1 158 . 1 1 51 51 VAL H H 1 8.04 0.015 . 1 . . . . 51 VAL HN . 6935 1 159 . 1 1 51 51 VAL CA C 13 60.38 0.2 . 1 . . . . 51 VAL CA . 6935 1 160 . 1 1 51 51 VAL CB C 13 36.27 0.2 . 1 . . . . 51 VAL CB . 6935 1 161 . 1 1 51 51 VAL N N 15 118.15 0.2 . 1 . . . . 51 VAL N . 6935 1 162 . 1 1 52 52 ILE H H 1 8.76 0.015 . 1 . . . . 52 ILE HN . 6935 1 163 . 1 1 52 52 ILE CA C 13 58.95 0.2 . 1 . . . . 52 ILE CA . 6935 1 164 . 1 1 52 52 ILE CB C 13 41.96 0.2 . 1 . . . . 52 ILE CB . 6935 1 165 . 1 1 52 52 ILE N N 15 123.94 0.2 . 1 . . . . 52 ILE N . 6935 1 166 . 1 1 53 53 LEU H H 1 8.68 0.015 . 1 . . . . 53 LEU HN . 6935 1 167 . 1 1 53 53 LEU CA C 13 52.22 0.2 . 1 . . . . 53 LEU CA . 6935 1 168 . 1 1 53 53 LEU CB C 13 43.63 0.2 . 1 . . . . 53 LEU CB . 6935 1 169 . 1 1 53 53 LEU N N 15 124.88 0.2 . 1 . . . . 53 LEU N . 6935 1 170 . 1 1 54 54 TRP H H 1 8.85 0.015 . 1 . . . . 54 TRP HN . 6935 1 171 . 1 1 54 54 TRP CA C 13 55.66 0.2 . 1 . . . . 54 TRP CA . 6935 1 172 . 1 1 54 54 TRP CB C 13 32.75 0.2 . 1 . . . . 54 TRP CB . 6935 1 173 . 1 1 54 54 TRP N N 15 122.60 0.2 . 1 . . . . 54 TRP N . 6935 1 174 . 1 1 55 55 GLY H H 1 7.16 0.015 . 1 . . . . 55 GLY HN . 6935 1 175 . 1 1 55 55 GLY CA C 13 43.71 0.2 . 1 . . . . 55 GLY CA . 6935 1 176 . 1 1 55 55 GLY N N 15 114.22 0.2 . 1 . . . . 55 GLY N . 6935 1 177 . 1 1 56 56 ASN H H 1 9.24 0.015 . 1 . . . . 56 ASN HN . 6935 1 178 . 1 1 56 56 ASN CA C 13 53.98 0.2 . 1 . . . . 56 ASN CA . 6935 1 179 . 1 1 56 56 ASN CB C 13 41.85 0.2 . 1 . . . . 56 ASN CB . 6935 1 180 . 1 1 56 56 ASN N N 15 122.68 0.2 . 1 . . . . 56 ASN N . 6935 1 181 . 1 1 57 57 GLY H H 1 7.34 0.015 . 1 . . . . 57 GLY HN . 6935 1 182 . 1 1 57 57 GLY CA C 13 45.60 0.2 . 1 . . . . 57 GLY CA . 6935 1 183 . 1 1 57 57 GLY N N 15 106.72 0.2 . 1 . . . . 57 GLY N . 6935 1 184 . 1 1 58 58 THR H H 1 9.14 0.015 . 1 . . . . 58 THR HN . 6935 1 185 . 1 1 58 58 THR CA C 13 66.30 0.2 . 1 . . . . 58 THR CA . 6935 1 186 . 1 1 58 58 THR N N 15 117.31 0.2 . 1 . . . . 58 THR N . 6935 1 187 . 1 1 59 59 GLY H H 1 8.68 0.015 . 1 . . . . 59 GLY HN . 6935 1 188 . 1 1 59 59 GLY CA C 13 45.78 0.2 . 1 . . . . 59 GLY CA . 6935 1 189 . 1 1 59 59 GLY N N 15 114.85 0.2 . 1 . . . . 59 GLY N . 6935 1 190 . 1 1 60 60 ALA H H 1 8.15 0.015 . 1 . . . . 60 ALA HN . 6935 1 191 . 1 1 60 60 ALA CA C 13 50.83 0.2 . 1 . . . . 60 ALA CA . 6935 1 192 . 1 1 60 60 ALA CB C 13 22.05 0.2 . 1 . . . . 60 ALA CB . 6935 1 193 . 1 1 60 60 ALA N N 15 123.94 0.2 . 1 . . . . 60 ALA N . 6935 1 194 . 1 1 61 61 GLY H H 1 7.61 0.015 . 1 . . . . 61 GLY HN . 6935 1 195 . 1 1 61 61 GLY N N 15 105.08 0.2 . 1 . . . . 61 GLY N . 6935 1 196 . 1 1 62 62 PRO CA C 13 65.63 0.2 . 1 . . . . 62 PRO CA . 6935 1 197 . 1 1 62 62 PRO CB C 13 32.61 0.2 . 1 . . . . 62 PRO CB . 6935 1 198 . 1 1 63 63 SER H H 1 8.19 0.015 . 1 . . . . 63 SER HN . 6935 1 199 . 1 1 63 63 SER CA C 13 61.09 0.2 . 1 . . . . 63 SER CA . 6935 1 200 . 1 1 63 63 SER CB C 13 62.56 0.2 . 1 . . . . 63 SER CB . 6935 1 201 . 1 1 63 63 SER N N 15 108.36 0.2 . 1 . . . . 63 SER N . 6935 1 202 . 1 1 64 64 THR H H 1 8.10 0.015 . 1 . . . . 64 THR HN . 6935 1 203 . 1 1 64 64 THR CA C 13 66.16 0.2 . 1 . . . . 64 THR CA . 6935 1 204 . 1 1 64 64 THR CB C 13 68.79 0.2 . 1 . . . . 64 THR CB . 6935 1 205 . 1 1 64 64 THR N N 15 120.86 0.2 . 1 . . . . 64 THR N . 6935 1 206 . 1 1 65 65 TYR H H 1 7.85 0.015 . 1 . . . . 65 TYR HN . 6935 1 207 . 1 1 65 65 TYR CA C 13 55.41 0.2 . 1 . . . . 65 TYR CA . 6935 1 208 . 1 1 65 65 TYR CB C 13 38.32 0.2 . 1 . . . . 65 TYR CB . 6935 1 209 . 1 1 65 65 TYR N N 15 119.05 0.2 . 1 . . . . 65 TYR N . 6935 1 210 . 1 1 66 66 ALA H H 1 7.12 0.015 . 1 . . . . 66 ALA HN . 6935 1 211 . 1 1 66 66 ALA CA C 13 55.70 0.2 . 1 . . . . 66 ALA CA . 6935 1 212 . 1 1 66 66 ALA CB C 13 19.68 0.2 . 1 . . . . 66 ALA CB . 6935 1 213 . 1 1 66 66 ALA N N 15 121.27 0.2 . 1 . . . . 66 ALA N . 6935 1 214 . 1 1 67 67 GLY H H 1 7.79 0.015 . 1 . . . . 67 GLY HN . 6935 1 215 . 1 1 67 67 GLY CA C 13 47.22 0.2 . 1 . . . . 67 GLY CA . 6935 1 216 . 1 1 67 67 GLY N N 15 107.00 0.2 . 1 . . . . 67 GLY N . 6935 1 217 . 1 1 68 68 LEU H H 1 7.52 0.015 . 1 . . . . 68 LEU HN . 6935 1 218 . 1 1 68 68 LEU CA C 13 57.19 0.2 . 1 . . . . 68 LEU CA . 6935 1 219 . 1 1 68 68 LEU CB C 13 41.81 0.2 . 1 . . . . 68 LEU CB . 6935 1 220 . 1 1 68 68 LEU N N 15 126.58 0.2 . 1 . . . . 68 LEU N . 6935 1 221 . 1 1 69 69 LEU H H 1 7.31 0.015 . 1 . . . . 69 LEU HN . 6935 1 222 . 1 1 69 69 LEU CA C 13 57.56 0.2 . 1 . . . . 69 LEU CA . 6935 1 223 . 1 1 69 69 LEU CB C 13 38.23 0.2 . 1 . . . . 69 LEU CB . 6935 1 224 . 1 1 69 69 LEU N N 15 116.27 0.2 . 1 . . . . 69 LEU N . 6935 1 225 . 1 1 70 70 SER H H 1 8.09 0.015 . 1 . . . . 70 SER HN . 6935 1 226 . 1 1 70 70 SER CA C 13 62.00 0.2 . 1 . . . . 70 SER CA . 6935 1 227 . 1 1 70 70 SER CB C 13 63.20 0.2 . 1 . . . . 70 SER CB . 6935 1 228 . 1 1 70 70 SER N N 15 112.42 0.2 . 1 . . . . 70 SER N . 6935 1 229 . 1 1 71 71 HIS H H 1 7.64 0.015 . 1 . . . . 71 HIS HN . 6935 1 230 . 1 1 71 71 HIS CA C 13 60.25 0.2 . 1 . . . . 71 HIS CA . 6935 1 231 . 1 1 71 71 HIS CB C 13 30.11 0.2 . 1 . . . . 71 HIS CB . 6935 1 232 . 1 1 71 71 HIS N N 15 123.96 0.2 . 1 . . . . 71 HIS N . 6935 1 233 . 1 1 72 72 TRP H H 1 8.39 0.015 . 1 . . . . 72 TRP HN . 6935 1 234 . 1 1 72 72 TRP CA C 13 59.16 0.2 . 1 . . . . 72 TRP CA . 6935 1 235 . 1 1 72 72 TRP CB C 13 28.89 0.2 . 1 . . . . 72 TRP CB . 6935 1 236 . 1 1 72 72 TRP N N 15 121.88 0.2 . 1 . . . . 72 TRP N . 6935 1 237 . 1 1 73 73 ALA H H 1 8.17 0.015 . 1 . . . . 73 ALA HN . 6935 1 238 . 1 1 73 73 ALA CA C 13 54.36 0.2 . 1 . . . . 73 ALA CA . 6935 1 239 . 1 1 73 73 ALA CB C 13 17.80 0.2 . 1 . . . . 73 ALA CB . 6935 1 240 . 1 1 73 73 ALA N N 15 123.12 0.2 . 1 . . . . 73 ALA N . 6935 1 241 . 1 1 74 74 SER H H 1 8.74 0.015 . 1 . . . . 74 SER HN . 6935 1 242 . 1 1 74 74 SER CA C 13 61.24 0.2 . 1 . . . . 74 SER CA . 6935 1 243 . 1 1 74 74 SER CB C 13 62.95 0.2 . 1 . . . . 74 SER CB . 6935 1 244 . 1 1 74 74 SER N N 15 117.22 0.2 . 1 . . . . 74 SER N . 6935 1 245 . 1 1 75 75 HIS H H 1 7.80 0.015 . 1 . . . . 75 HIS HN . 6935 1 246 . 1 1 75 75 HIS CA C 13 59.98 0.2 . 1 . . . . 75 HIS CA . 6935 1 247 . 1 1 75 75 HIS CB C 13 32.85 0.2 . 1 . . . . 75 HIS CB . 6935 1 248 . 1 1 75 75 HIS N N 15 119.67 0.2 . 1 . . . . 75 HIS N . 6935 1 249 . 1 1 76 76 GLY H H 1 8.23 0.015 . 1 . . . . 76 GLY HN . 6935 1 250 . 1 1 76 76 GLY CA C 13 45.14 0.2 . 1 . . . . 76 GLY CA . 6935 1 251 . 1 1 76 76 GLY N N 15 105.09 0.2 . 1 . . . . 76 GLY N . 6935 1 252 . 1 1 77 77 PHE H H 1 7.24 0.015 . 1 . . . . 77 PHE HN . 6935 1 253 . 1 1 77 77 PHE CA C 13 58.95 0.2 . 1 . . . . 77 PHE CA . 6935 1 254 . 1 1 77 77 PHE CB C 13 39.67 0.2 . 1 . . . . 77 PHE CB . 6935 1 255 . 1 1 77 77 PHE N N 15 118.82 0.2 . 1 . . . . 77 PHE N . 6935 1 256 . 1 1 78 78 VAL H H 1 8.44 0.015 . 1 . . . . 78 VAL HN . 6935 1 257 . 1 1 78 78 VAL CA C 13 63.26 0.2 . 1 . . . . 78 VAL CA . 6935 1 258 . 1 1 78 78 VAL CB C 13 31.72 0.2 . 1 . . . . 78 VAL CB . 6935 1 259 . 1 1 78 78 VAL N N 15 119.82 0.2 . 1 . . . . 78 VAL N . 6935 1 260 . 1 1 79 79 VAL H H 1 9.33 0.015 . 1 . . . . 79 VAL HN . 6935 1 261 . 1 1 79 79 VAL CA C 13 59.98 0.2 . 1 . . . . 79 VAL CA . 6935 1 262 . 1 1 79 79 VAL CB C 13 33.26 0.2 . 1 . . . . 79 VAL CB . 6935 1 263 . 1 1 79 79 VAL N N 15 128.59 0.2 . 1 . . . . 79 VAL N . 6935 1 264 . 1 1 80 80 ALA H H 1 9.65 0.015 . 1 . . . . 80 ALA HN . 6935 1 265 . 1 1 80 80 ALA CA C 13 49.63 0.2 . 1 . . . . 80 ALA CA . 6935 1 266 . 1 1 80 80 ALA CB C 13 20.86 0.2 . 1 . . . . 80 ALA CB . 6935 1 267 . 1 1 80 80 ALA N N 15 128.86 0.2 . 1 . . . . 80 ALA N . 6935 1 268 . 1 1 81 81 ALA H H 1 9.49 0.015 . 1 . . . . 81 ALA HN . 6935 1 269 . 1 1 81 81 ALA CA C 13 49.63 0.2 . 1 . . . . 81 ALA CA . 6935 1 270 . 1 1 81 81 ALA CB C 13 20.98 0.2 . 1 . . . . 81 ALA CB . 6935 1 271 . 1 1 81 81 ALA N N 15 126.40 0.2 . 1 . . . . 81 ALA N . 6935 1 272 . 1 1 82 82 ALA H H 1 8.37 0.015 . 1 . . . . 82 ALA HN . 6935 1 273 . 1 1 82 82 ALA CA C 13 53.18 0.2 . 1 . . . . 82 ALA CA . 6935 1 274 . 1 1 82 82 ALA CB C 13 18.09 0.2 . 1 . . . . 82 ALA CB . 6935 1 275 . 1 1 82 82 ALA N N 15 127.50 0.2 . 1 . . . . 82 ALA N . 6935 1 276 . 1 1 83 83 GLU H H 1 8.67 0.015 . 1 . . . . 83 GLU HN . 6935 1 277 . 1 1 83 83 GLU CA C 13 58.95 0.2 . 1 . . . . 83 GLU CA . 6935 1 278 . 1 1 83 83 GLU CB C 13 29.76 0.2 . 1 . . . . 83 GLU CB . 6935 1 279 . 1 1 83 83 GLU N N 15 123.94 0.2 . 1 . . . . 83 GLU N . 6935 1 280 . 1 1 84 84 THR H H 1 8.10 0.015 . 1 . . . . 84 THR HN . 6935 1 281 . 1 1 84 84 THR CA C 13 61.62 0.2 . 1 . . . . 84 THR CA . 6935 1 282 . 1 1 84 84 THR CB C 13 67.79 0.2 . 1 . . . . 84 THR CB . 6935 1 283 . 1 1 84 84 THR N N 15 110.82 0.2 . 1 . . . . 84 THR N . 6935 1 284 . 1 1 85 85 SER H H 1 8.38 0.015 . 1 . . . . 85 SER HN . 6935 1 285 . 1 1 85 85 SER CA C 13 58.52 0.2 . 1 . . . . 85 SER CA . 6935 1 286 . 1 1 85 85 SER CB C 13 64.36 0.2 . 1 . . . . 85 SER CB . 6935 1 287 . 1 1 85 85 SER N N 15 122.30 0.2 . 1 . . . . 85 SER N . 6935 1 288 . 1 1 86 86 ASN H H 1 8.76 0.015 . 1 . . . . 86 ASN HN . 6935 1 289 . 1 1 86 86 ASN CA C 13 52.42 0.2 . 1 . . . . 86 ASN CA . 6935 1 290 . 1 1 86 86 ASN CB C 13 40.45 0.2 . 1 . . . . 86 ASN CB . 6935 1 291 . 1 1 86 86 ASN N N 15 124.50 0.2 . 1 . . . . 86 ASN N . 6935 1 292 . 1 1 87 87 ALA H H 1 9.55 0.015 . 1 . . . . 87 ALA HN . 6935 1 293 . 1 1 87 87 ALA CA C 13 52.55 0.2 . 1 . . . . 87 ALA CA . 6935 1 294 . 1 1 87 87 ALA CB C 13 19.95 0.2 . 1 . . . . 87 ALA CB . 6935 1 295 . 1 1 87 87 ALA N N 15 123.94 0.2 . 1 . . . . 87 ALA N . 6935 1 296 . 1 1 88 88 GLY H H 1 9.76 0.015 . 1 . . . . 88 GLY HN . 6935 1 297 . 1 1 88 88 GLY CA C 13 47.37 0.2 . 1 . . . . 88 GLY CA . 6935 1 298 . 1 1 88 88 GLY N N 15 110.28 0.2 . 1 . . . . 88 GLY N . 6935 1 299 . 1 1 89 89 THR H H 1 9.41 0.015 . 1 . . . . 89 THR HN . 6935 1 300 . 1 1 89 89 THR CA C 13 64.06 0.2 . 1 . . . . 89 THR CA . 6935 1 301 . 1 1 89 89 THR CB C 13 70.89 0.2 . 1 . . . . 89 THR CB . 6935 1 302 . 1 1 89 89 THR N N 15 110.55 0.2 . 1 . . . . 89 THR N . 6935 1 303 . 1 1 90 90 GLY H H 1 8.03 0.015 . 1 . . . . 90 GLY HN . 6935 1 304 . 1 1 90 90 GLY CA C 13 46.07 0.2 . 1 . . . . 90 GLY CA . 6935 1 305 . 1 1 90 90 GLY N N 15 108.09 0.2 . 1 . . . . 90 GLY N . 6935 1 306 . 1 1 91 91 ARG H H 1 7.82 0.015 . 1 . . . . 91 ARG HN . 6935 1 307 . 1 1 91 91 ARG CA C 13 60.44 0.2 . 1 . . . . 91 ARG CA . 6935 1 308 . 1 1 91 91 ARG CB C 13 30.19 0.2 . 1 . . . . 91 ARG CB . 6935 1 309 . 1 1 91 91 ARG N N 15 119.57 0.2 . 1 . . . . 91 ARG N . 6935 1 310 . 1 1 92 92 GLU H H 1 9.17 0.015 . 1 . . . . 92 GLU HN . 6935 1 311 . 1 1 92 92 GLU CA C 13 60.40 0.2 . 1 . . . . 92 GLU CA . 6935 1 312 . 1 1 92 92 GLU CB C 13 27.05 0.2 . 1 . . . . 92 GLU CB . 6935 1 313 . 1 1 92 92 GLU N N 15 119.38 0.2 . 1 . . . . 92 GLU N . 6935 1 314 . 1 1 93 93 MET H H 1 7.46 0.015 . 1 . . . . 93 MET HN . 6935 1 315 . 1 1 93 93 MET CA C 13 59.79 0.2 . 1 . . . . 93 MET CA . 6935 1 316 . 1 1 93 93 MET CB C 13 34.49 0.2 . 1 . . . . 93 MET CB . 6935 1 317 . 1 1 93 93 MET N N 15 119.10 0.2 . 1 . . . . 93 MET N . 6935 1 318 . 1 1 94 94 LEU H H 1 7.74 0.015 . 1 . . . . 94 LEU HN . 6935 1 319 . 1 1 94 94 LEU CA C 13 57.30 0.2 . 1 . . . . 94 LEU CA . 6935 1 320 . 1 1 94 94 LEU CB C 13 41.54 0.2 . 1 . . . . 94 LEU CB . 6935 1 321 . 1 1 94 94 LEU N N 15 118.11 0.2 . 1 . . . . 94 LEU N . 6935 1 322 . 1 1 95 95 ALA H H 1 8.24 0.015 . 1 . . . . 95 ALA HN . 6935 1 323 . 1 1 95 95 ALA CA C 13 55.05 0.2 . 1 . . . . 95 ALA CA . 6935 1 324 . 1 1 95 95 ALA CB C 13 17.44 0.2 . 1 . . . . 95 ALA CB . 6935 1 325 . 1 1 95 95 ALA N N 15 123.11 0.2 . 1 . . . . 95 ALA N . 6935 1 326 . 1 1 96 96 CYS H H 1 7.44 0.015 . 1 . . . . 96 CYS HN . 6935 1 327 . 1 1 96 96 CYS CA C 13 58.14 0.2 . 1 . . . . 96 CYS CA . 6935 1 328 . 1 1 96 96 CYS CB C 13 41.24 0.2 . 1 . . . . 96 CYS CB . 6935 1 329 . 1 1 96 96 CYS N N 15 114.94 0.2 . 1 . . . . 96 CYS N . 6935 1 330 . 1 1 97 97 LEU H H 1 7.46 0.015 . 1 . . . . 97 LEU HN . 6935 1 331 . 1 1 97 97 LEU CA C 13 58.03 0.2 . 1 . . . . 97 LEU CA . 6935 1 332 . 1 1 97 97 LEU CB C 13 40.12 0.2 . 1 . . . . 97 LEU CB . 6935 1 333 . 1 1 97 97 LEU N N 15 121.48 0.2 . 1 . . . . 97 LEU N . 6935 1 334 . 1 1 98 98 ASP H H 1 8.51 0.015 . 1 . . . . 98 ASP HN . 6935 1 335 . 1 1 98 98 ASP CA C 13 57.95 0.2 . 1 . . . . 98 ASP CA . 6935 1 336 . 1 1 98 98 ASP CB C 13 40.18 0.2 . 1 . . . . 98 ASP CB . 6935 1 337 . 1 1 98 98 ASP N N 15 119.21 0.2 . 1 . . . . 98 ASP N . 6935 1 338 . 1 1 99 99 TYR H H 1 7.47 0.015 . 1 . . . . 99 TYR HN . 6935 1 339 . 1 1 99 99 TYR CA C 13 60.30 0.2 . 1 . . . . 99 TYR CA . 6935 1 340 . 1 1 99 99 TYR CB C 13 38.26 0.2 . 1 . . . . 99 TYR CB . 6935 1 341 . 1 1 99 99 TYR N N 15 119.11 0.2 . 1 . . . . 99 TYR N . 6935 1 342 . 1 1 100 100 LEU H H 1 7.52 0.015 . 1 . . . . 100 LEU HN . 6935 1 343 . 1 1 100 100 LEU CA C 13 57.63 0.2 . 1 . . . . 100 LEU CA . 6935 1 344 . 1 1 100 100 LEU CB C 13 41.49 0.2 . 1 . . . . 100 LEU CB . 6935 1 345 . 1 1 100 100 LEU N N 15 119.57 0.2 . 1 . . . . 100 LEU N . 6935 1 346 . 1 1 101 101 VAL H H 1 8.84 0.015 . 1 . . . . 101 VAL HN . 6935 1 347 . 1 1 101 101 VAL CA C 13 66.70 0.2 . 1 . . . . 101 VAL CA . 6935 1 348 . 1 1 101 101 VAL CB C 13 31.81 0.2 . 1 . . . . 101 VAL CB . 6935 1 349 . 1 1 101 101 VAL N N 15 119.11 0.2 . 1 . . . . 101 VAL N . 6935 1 350 . 1 1 102 102 ARG H H 1 7.43 0.015 . 1 . . . . 102 ARG HN . 6935 1 351 . 1 1 102 102 ARG CA C 13 59.02 0.2 . 1 . . . . 102 ARG CA . 6935 1 352 . 1 1 102 102 ARG CB C 13 30.07 0.2 . 1 . . . . 102 ARG CB . 6935 1 353 . 1 1 102 102 ARG N N 15 118.31 0.2 . 1 . . . . 102 ARG N . 6935 1 354 . 1 1 103 103 GLU H H 1 8.19 0.015 . 1 . . . . 103 GLU HN . 6935 1 355 . 1 1 103 103 GLU CA C 13 58.64 0.2 . 1 . . . . 103 GLU CA . 6935 1 356 . 1 1 103 103 GLU CB C 13 29.29 0.2 . 1 . . . . 103 GLU CB . 6935 1 357 . 1 1 103 103 GLU N N 15 119.14 0.2 . 1 . . . . 103 GLU N . 6935 1 358 . 1 1 104 104 ASN H H 1 8.16 0.015 . 1 . . . . 104 ASN HN . 6935 1 359 . 1 1 104 104 ASN CA C 13 55.20 0.2 . 1 . . . . 104 ASN CA . 6935 1 360 . 1 1 104 104 ASN CB C 13 40.77 0.2 . 1 . . . . 104 ASN CB . 6935 1 361 . 1 1 104 104 ASN N N 15 117.67 0.2 . 1 . . . . 104 ASN N . 6935 1 362 . 1 1 105 105 ASP H H 1 7.29 0.015 . 1 . . . . 105 ASP HN . 6935 1 363 . 1 1 105 105 ASP CA C 13 54.72 0.2 . 1 . . . . 105 ASP CA . 6935 1 364 . 1 1 105 105 ASP CB C 13 41.89 0.2 . 1 . . . . 105 ASP CB . 6935 1 365 . 1 1 105 105 ASP N N 15 116.25 0.2 . 1 . . . . 105 ASP N . 6935 1 366 . 1 1 106 106 THR H H 1 7.33 0.015 . 1 . . . . 106 THR HN . 6935 1 367 . 1 1 106 106 THR N N 15 117.93 0.2 . 1 . . . . 106 THR N . 6935 1 368 . 1 1 107 107 PRO CA C 13 64.03 0.2 . 1 . . . . 107 PRO CA . 6935 1 369 . 1 1 107 107 PRO CB C 13 31.88 0.2 . 1 . . . . 107 PRO CB . 6935 1 370 . 1 1 108 108 TYR H H 1 7.81 0.015 . 1 . . . . 108 TYR HN . 6935 1 371 . 1 1 108 108 TYR CA C 13 57.38 0.2 . 1 . . . . 108 TYR CA . 6935 1 372 . 1 1 108 108 TYR CB C 13 37.87 0.2 . 1 . . . . 108 TYR CB . 6935 1 373 . 1 1 108 108 TYR N N 15 113.74 0.2 . 1 . . . . 108 TYR N . 6935 1 374 . 1 1 109 109 GLY H H 1 8.42 0.015 . 1 . . . . 109 GLY HN . 6935 1 375 . 1 1 109 109 GLY CA C 13 44.30 0.2 . 1 . . . . 109 GLY CA . 6935 1 376 . 1 1 109 109 GLY N N 15 110.00 0.2 . 1 . . . . 109 GLY N . 6935 1 377 . 1 1 110 110 THR H H 1 8.57 0.015 . 1 . . . . 110 THR HN . 6935 1 378 . 1 1 110 110 THR CA C 13 66.20 0.2 . 1 . . . . 110 THR CA . 6935 1 379 . 1 1 110 110 THR CB C 13 70.04 0.2 . 1 . . . . 110 THR CB . 6935 1 380 . 1 1 110 110 THR N N 15 116.75 0.2 . 1 . . . . 110 THR N . 6935 1 381 . 1 1 111 111 TYR H H 1 8.57 0.015 . 1 . . . . 111 TYR HN . 6935 1 382 . 1 1 111 111 TYR CA C 13 58.64 0.2 . 1 . . . . 111 TYR CA . 6935 1 383 . 1 1 111 111 TYR CB C 13 38.84 0.2 . 1 . . . . 111 TYR CB . 6935 1 384 . 1 1 111 111 TYR N N 15 114.08 0.2 . 1 . . . . 111 TYR N . 6935 1 385 . 1 1 112 112 SER H H 1 6.87 0.015 . 1 . . . . 112 SER HN . 6935 1 386 . 1 1 112 112 SER CA C 13 59.48 0.2 . 1 . . . . 112 SER CA . 6935 1 387 . 1 1 112 112 SER CB C 13 63.26 0.2 . 1 . . . . 112 SER CB . 6935 1 388 . 1 1 112 112 SER N N 15 113.56 0.2 . 1 . . . . 112 SER N . 6935 1 389 . 1 1 113 113 GLY H H 1 9.14 0.015 . 1 . . . . 113 GLY HN . 6935 1 390 . 1 1 113 113 GLY CA C 13 46.94 0.2 . 1 . . . . 113 GLY CA . 6935 1 391 . 1 1 113 113 GLY N N 15 117.84 0.2 . 1 . . . . 113 GLY N . 6935 1 392 . 1 1 114 114 LYS H H 1 8.63 0.015 . 1 . . . . 114 LYS HN . 6935 1 393 . 1 1 114 114 LYS CA C 13 55.01 0.2 . 1 . . . . 114 LYS CA . 6935 1 394 . 1 1 114 114 LYS CB C 13 34.98 0.2 . 1 . . . . 114 LYS CB . 6935 1 395 . 1 1 114 114 LYS N N 15 115.11 0.2 . 1 . . . . 114 LYS N . 6935 1 396 . 1 1 115 115 LEU H H 1 8.51 0.015 . 1 . . . . 115 LEU HN . 6935 1 397 . 1 1 115 115 LEU CA C 13 52.72 0.2 . 1 . . . . 115 LEU CA . 6935 1 398 . 1 1 115 115 LEU CB C 13 43.90 0.2 . 1 . . . . 115 LEU CB . 6935 1 399 . 1 1 115 115 LEU N N 15 116.22 0.2 . 1 . . . . 115 LEU N . 6935 1 400 . 1 1 116 116 ASN H H 1 8.41 0.015 . 1 . . . . 116 ASN HN . 6935 1 401 . 1 1 116 116 ASN CA C 13 50.01 0.2 . 1 . . . . 116 ASN CA . 6935 1 402 . 1 1 116 116 ASN CB C 13 37.35 0.2 . 1 . . . . 116 ASN CB . 6935 1 403 . 1 1 116 116 ASN N N 15 119.28 0.2 . 1 . . . . 116 ASN N . 6935 1 404 . 1 1 117 117 THR H H 1 8.49 0.015 . 1 . . . . 117 THR HN . 6935 1 405 . 1 1 117 117 THR CA C 13 62.42 0.2 . 1 . . . . 117 THR CA . 6935 1 406 . 1 1 117 117 THR CB C 13 67.14 0.2 . 1 . . . . 117 THR CB . 6935 1 407 . 1 1 117 117 THR N N 15 110.00 0.2 . 1 . . . . 117 THR N . 6935 1 408 . 1 1 118 118 GLY H H 1 8.06 0.015 . 1 . . . . 118 GLY HN . 6935 1 409 . 1 1 118 118 GLY CA C 13 46.11 0.2 . 1 . . . . 118 GLY CA . 6935 1 410 . 1 1 118 118 GLY N N 15 106.72 0.2 . 1 . . . . 118 GLY N . 6935 1 411 . 1 1 119 119 ARG H H 1 7.52 0.015 . 1 . . . . 119 ARG HN . 6935 1 412 . 1 1 119 119 ARG CA C 13 54.31 0.2 . 1 . . . . 119 ARG CA . 6935 1 413 . 1 1 119 119 ARG CB C 13 32.33 0.2 . 1 . . . . 119 ARG CB . 6935 1 414 . 1 1 119 119 ARG N N 15 121.91 0.2 . 1 . . . . 119 ARG N . 6935 1 415 . 1 1 120 120 VAL H H 1 8.02 0.015 . 1 . . . . 120 VAL HN . 6935 1 416 . 1 1 120 120 VAL CA C 13 59.82 0.2 . 1 . . . . 120 VAL CA . 6935 1 417 . 1 1 120 120 VAL CB C 13 34.82 0.2 . 1 . . . . 120 VAL CB . 6935 1 418 . 1 1 120 120 VAL N N 15 122.60 0.2 . 1 . . . . 120 VAL N . 6935 1 419 . 1 1 121 121 GLY H H 1 9.15 0.015 . 1 . . . . 121 GLY HN . 6935 1 420 . 1 1 121 121 GLY CA C 13 43.22 0.2 . 1 . . . . 121 GLY CA . 6935 1 421 . 1 1 121 121 GLY N N 15 113.77 0.2 . 1 . . . . 121 GLY N . 6935 1 422 . 1 1 122 122 THR H H 1 8.23 0.015 . 1 . . . . 122 THR HN . 6935 1 423 . 1 1 122 122 THR CA C 13 58.83 0.2 . 1 . . . . 122 THR CA . 6935 1 424 . 1 1 122 122 THR CB C 13 71.10 0.2 . 1 . . . . 122 THR CB . 6935 1 425 . 1 1 122 122 THR N N 15 107.82 0.2 . 1 . . . . 122 THR N . 6935 1 426 . 1 1 123 123 SER H H 1 9.26 0.015 . 1 . . . . 123 SER HN . 6935 1 427 . 1 1 123 123 SER CA C 13 56.23 0.2 . 1 . . . . 123 SER CA . 6935 1 428 . 1 1 123 123 SER CB C 13 65.43 0.2 . 1 . . . . 123 SER CB . 6935 1 429 . 1 1 123 123 SER N N 15 114.38 0.2 . 1 . . . . 123 SER N . 6935 1 430 . 1 1 124 124 GLY H H 1 7.38 0.015 . 1 . . . . 124 GLY HN . 6935 1 431 . 1 1 124 124 GLY CA C 13 45.20 0.2 . 1 . . . . 124 GLY CA . 6935 1 432 . 1 1 124 124 GLY N N 15 111.10 0.2 . 1 . . . . 124 GLY N . 6935 1 433 . 1 1 125 125 HIS H H 1 6.30 0.015 . 1 . . . . 125 HIS HN . 6935 1 434 . 1 1 125 125 HIS CA C 13 50.95 0.2 . 1 . . . . 125 HIS CA . 6935 1 435 . 1 1 125 125 HIS CB C 13 34.97 0.2 . 1 . . . . 125 HIS CB . 6935 1 436 . 1 1 125 125 HIS N N 15 116.81 0.2 . 1 . . . . 125 HIS N . 6935 1 437 . 1 1 126 126 SER H H 1 8.00 0.015 . 1 . . . . 126 SER HN . 6935 1 438 . 1 1 126 126 SER CA C 13 57.61 0.2 . 1 . . . . 126 SER CA . 6935 1 439 . 1 1 126 126 SER CB C 13 62.28 0.2 . 1 . . . . 126 SER CB . 6935 1 440 . 1 1 126 126 SER N N 15 123.67 0.2 . 1 . . . . 126 SER N . 6935 1 441 . 1 1 127 127 GLN H H 1 10.64 0.015 . 1 . . . . 127 GLN HN . 6935 1 442 . 1 1 127 127 GLN CA C 13 60.48 0.2 . 1 . . . . 127 GLN CA . 6935 1 443 . 1 1 127 127 GLN CB C 13 28.07 0.2 . 1 . . . . 127 GLN CB . 6935 1 444 . 1 1 127 127 GLN N N 15 134.00 0.2 . 1 . . . . 127 GLN N . 6935 1 445 . 1 1 128 128 GLY H H 1 7.81 0.015 . 1 . . . . 128 GLY HN . 6935 1 446 . 1 1 128 128 GLY CA C 13 46.77 0.2 . 1 . . . . 128 GLY CA . 6935 1 447 . 1 1 128 128 GLY N N 15 108.91 0.2 . 1 . . . . 128 GLY N . 6935 1 448 . 1 1 129 129 GLY H H 1 6.80 0.015 . 1 . . . . 129 GLY HN . 6935 1 449 . 1 1 129 129 GLY CA C 13 46.58 0.2 . 1 . . . . 129 GLY CA . 6935 1 450 . 1 1 129 129 GLY N N 15 110.55 0.2 . 1 . . . . 129 GLY N . 6935 1 451 . 1 1 130 130 GLY H H 1 8.16 0.015 . 1 . . . . 130 GLY HN . 6935 1 452 . 1 1 130 130 GLY CA C 13 48.91 0.2 . 1 . . . . 130 GLY CA . 6935 1 453 . 1 1 130 130 GLY N N 15 113.01 0.2 . 1 . . . . 130 GLY N . 6935 1 454 . 1 1 131 131 GLY H H 1 8.88 0.015 . 1 . . . . 131 GLY HN . 6935 1 455 . 1 1 131 131 GLY CA C 13 47.22 0.2 . 1 . . . . 131 GLY CA . 6935 1 456 . 1 1 131 131 GLY N N 15 110.55 0.2 . 1 . . . . 131 GLY N . 6935 1 457 . 1 1 132 132 SER H H 1 7.96 0.015 . 1 . . . . 132 SER HN . 6935 1 458 . 1 1 132 132 SER CA C 13 62.35 0.2 . 1 . . . . 132 SER CA . 6935 1 459 . 1 1 132 132 SER CB C 13 62.60 0.2 . 1 . . . . 132 SER CB . 6935 1 460 . 1 1 132 132 SER N N 15 117.68 0.2 . 1 . . . . 132 SER N . 6935 1 461 . 1 1 133 133 ILE H H 1 7.09 0.015 . 1 . . . . 133 ILE HN . 6935 1 462 . 1 1 133 133 ILE CA C 13 64.98 0.2 . 1 . . . . 133 ILE CA . 6935 1 463 . 1 1 133 133 ILE CB C 13 38.34 0.2 . 1 . . . . 133 ILE CB . 6935 1 464 . 1 1 133 133 ILE N N 15 123.39 0.2 . 1 . . . . 133 ILE N . 6935 1 465 . 1 1 134 134 MET H H 1 8.38 0.015 . 1 . . . . 134 MET HN . 6935 1 466 . 1 1 134 134 MET CA C 13 57.61 0.2 . 1 . . . . 134 MET CA . 6935 1 467 . 1 1 134 134 MET CB C 13 31.60 0.2 . 1 . . . . 134 MET CB . 6935 1 468 . 1 1 134 134 MET N N 15 121.04 0.2 . 1 . . . . 134 MET N . 6935 1 469 . 1 1 135 135 ALA H H 1 9.30 0.015 . 1 . . . . 135 ALA HN . 6935 1 470 . 1 1 135 135 ALA CA C 13 54.10 0.2 . 1 . . . . 135 ALA CA . 6935 1 471 . 1 1 135 135 ALA CB C 13 18.41 0.2 . 1 . . . . 135 ALA CB . 6935 1 472 . 1 1 135 135 ALA N N 15 121.48 0.2 . 1 . . . . 135 ALA N . 6935 1 473 . 1 1 136 136 GLY H H 1 7.57 0.015 . 1 . . . . 136 GLY HN . 6935 1 474 . 1 1 136 136 GLY CA C 13 45.46 0.2 . 1 . . . . 136 GLY CA . 6935 1 475 . 1 1 136 136 GLY N N 15 105.63 0.2 . 1 . . . . 136 GLY N . 6935 1 476 . 1 1 137 137 GLN H H 1 6.92 0.015 . 1 . . . . 137 GLN HN . 6935 1 477 . 1 1 137 137 GLN CA C 13 56.12 0.2 . 1 . . . . 137 GLN CA . 6935 1 478 . 1 1 137 137 GLN CB C 13 32.72 0.2 . 1 . . . . 137 GLN CB . 6935 1 479 . 1 1 137 137 GLN N N 15 114.12 0.2 . 1 . . . . 137 GLN N . 6935 1 480 . 1 1 138 138 ASP H H 1 7.86 0.015 . 1 . . . . 138 ASP HN . 6935 1 481 . 1 1 138 138 ASP CA C 13 54.71 0.2 . 1 . . . . 138 ASP CA . 6935 1 482 . 1 1 138 138 ASP CB C 13 44.42 0.2 . 1 . . . . 138 ASP CB . 6935 1 483 . 1 1 138 138 ASP N N 15 122.15 0.2 . 1 . . . . 138 ASP N . 6935 1 484 . 1 1 139 139 THR H H 1 8.15 0.015 . 1 . . . . 139 THR HN . 6935 1 485 . 1 1 139 139 THR CA C 13 64.07 0.2 . 1 . . . . 139 THR CA . 6935 1 486 . 1 1 139 139 THR CB C 13 69.30 0.2 . 1 . . . . 139 THR CB . 6935 1 487 . 1 1 139 139 THR N N 15 116.26 0.2 . 1 . . . . 139 THR N . 6935 1 488 . 1 1 140 140 ARG H H 1 9.31 0.015 . 1 . . . . 140 ARG HN . 6935 1 489 . 1 1 140 140 ARG CA C 13 56.92 0.2 . 1 . . . . 140 ARG CA . 6935 1 490 . 1 1 140 140 ARG CB C 13 31.23 0.2 . 1 . . . . 140 ARG CB . 6935 1 491 . 1 1 140 140 ARG N N 15 119.22 0.2 . 1 . . . . 140 ARG N . 6935 1 492 . 1 1 141 141 VAL H H 1 8.08 0.015 . 1 . . . . 141 VAL HN . 6935 1 493 . 1 1 141 141 VAL CA C 13 63.84 0.2 . 1 . . . . 141 VAL CA . 6935 1 494 . 1 1 141 141 VAL CB C 13 32.15 0.2 . 1 . . . . 141 VAL CB . 6935 1 495 . 1 1 141 141 VAL N N 15 121.45 0.2 . 1 . . . . 141 VAL N . 6935 1 496 . 1 1 142 142 ARG H H 1 8.87 0.015 . 1 . . . . 142 ARG HN . 6935 1 497 . 1 1 142 142 ARG CA C 13 55.28 0.2 . 1 . . . . 142 ARG CA . 6935 1 498 . 1 1 142 142 ARG CB C 13 31.64 0.2 . 1 . . . . 142 ARG CB . 6935 1 499 . 1 1 142 142 ARG N N 15 123.40 0.2 . 1 . . . . 142 ARG N . 6935 1 500 . 1 1 143 143 THR H H 1 7.50 0.015 . 1 . . . . 143 THR HN . 6935 1 501 . 1 1 143 143 THR CA C 13 60.13 0.2 . 1 . . . . 143 THR CA . 6935 1 502 . 1 1 143 143 THR CB C 13 68.14 0.2 . 1 . . . . 143 THR CB . 6935 1 503 . 1 1 143 143 THR N N 15 111.10 0.2 . 1 . . . . 143 THR N . 6935 1 504 . 1 1 144 144 THR H H 1 8.18 0.015 . 1 . . . . 144 THR HN . 6935 1 505 . 1 1 144 144 THR CA C 13 60.44 0.2 . 1 . . . . 144 THR CA . 6935 1 506 . 1 1 144 144 THR CB C 13 73.45 0.2 . 1 . . . . 144 THR CB . 6935 1 507 . 1 1 144 144 THR N N 15 116.04 0.2 . 1 . . . . 144 THR N . 6935 1 508 . 1 1 145 145 ALA H H 1 8.58 0.015 . 1 . . . . 145 ALA HN . 6935 1 509 . 1 1 145 145 ALA N N 15 120.61 0.2 . 1 . . . . 145 ALA N . 6935 1 510 . 1 1 146 146 PRO CA C 13 62.77 0.2 . 1 . . . . 146 PRO CA . 6935 1 511 . 1 1 146 146 PRO CB C 13 31.48 0.2 . 1 . . . . 146 PRO CB . 6935 1 512 . 1 1 147 147 ILE H H 1 8.18 0.015 . 1 . . . . 147 ILE HN . 6935 1 513 . 1 1 147 147 ILE CA C 13 60.59 0.2 . 1 . . . . 147 ILE CA . 6935 1 514 . 1 1 147 147 ILE CB C 13 39.43 0.2 . 1 . . . . 147 ILE CB . 6935 1 515 . 1 1 147 147 ILE N N 15 121.81 0.2 . 1 . . . . 147 ILE N . 6935 1 516 . 1 1 148 148 GLN H H 1 6.42 0.015 . 1 . . . . 148 GLN HN . 6935 1 517 . 1 1 148 148 GLN N N 15 114.63 0.2 . 1 . . . . 148 GLN N . 6935 1 518 . 1 1 149 149 PRO CA C 13 62.33 0.2 . 1 . . . . 149 PRO CA . 6935 1 519 . 1 1 149 149 PRO CB C 13 31.74 0.2 . 1 . . . . 149 PRO CB . 6935 1 520 . 1 1 150 150 TYR H H 1 6.68 0.015 . 1 . . . . 150 TYR HN . 6935 1 521 . 1 1 150 150 TYR CA C 13 55.36 0.2 . 1 . . . . 150 TYR CA . 6935 1 522 . 1 1 150 150 TYR CB C 13 40.60 0.2 . 1 . . . . 150 TYR CB . 6935 1 523 . 1 1 150 150 TYR N N 15 119.70 0.2 . 1 . . . . 150 TYR N . 6935 1 524 . 1 1 151 151 THR H H 1 8.79 0.015 . 1 . . . . 151 THR HN . 6935 1 525 . 1 1 151 151 THR CA C 13 58.86 0.2 . 1 . . . . 151 THR CA . 6935 1 526 . 1 1 151 151 THR CB C 13 68.73 0.2 . 1 . . . . 151 THR CB . 6935 1 527 . 1 1 151 151 THR N N 15 115.21 0.2 . 1 . . . . 151 THR N . 6935 1 528 . 1 1 152 152 LEU H H 1 5.37 0.015 . 1 . . . . 152 LEU HN . 6935 1 529 . 1 1 152 152 LEU CA C 13 54.63 0.2 . 1 . . . . 152 LEU CA . 6935 1 530 . 1 1 152 152 LEU CB C 13 41.96 0.2 . 1 . . . . 152 LEU CB . 6935 1 531 . 1 1 152 152 LEU N N 15 118.41 0.2 . 1 . . . . 152 LEU N . 6935 1 532 . 1 1 153 153 GLY H H 1 6.37 0.015 . 1 . . . . 153 GLY HN . 6935 1 533 . 1 1 153 153 GLY CA C 13 45.45 0.2 . 1 . . . . 153 GLY CA . 6935 1 534 . 1 1 153 153 GLY N N 15 104.54 0.2 . 1 . . . . 153 GLY N . 6935 1 535 . 1 1 154 154 LEU H H 1 9.41 0.015 . 1 . . . . 154 LEU HN . 6935 1 536 . 1 1 154 154 LEU CA C 13 55.39 0.2 . 1 . . . . 154 LEU CA . 6935 1 537 . 1 1 154 154 LEU CB C 13 39.40 0.2 . 1 . . . . 154 LEU CB . 6935 1 538 . 1 1 154 154 LEU N N 15 121.76 0.2 . 1 . . . . 154 LEU N . 6935 1 539 . 1 1 155 155 GLY H H 1 8.02 0.015 . 1 . . . . 155 GLY HN . 6935 1 540 . 1 1 155 155 GLY CA C 13 44.30 0.2 . 1 . . . . 155 GLY CA . 6935 1 541 . 1 1 155 155 GLY N N 15 103.17 0.2 . 1 . . . . 155 GLY N . 6935 1 542 . 1 1 156 156 HIS H H 1 6.91 0.015 . 1 . . . . 156 HIS HN . 6935 1 543 . 1 1 156 156 HIS CA C 13 59.29 0.2 . 1 . . . . 156 HIS CA . 6935 1 544 . 1 1 156 156 HIS CB C 13 29.75 0.2 . 1 . . . . 156 HIS CB . 6935 1 545 . 1 1 156 156 HIS N N 15 117.79 0.2 . 1 . . . . 156 HIS N . 6935 1 546 . 1 1 157 157 ASP H H 1 7.35 0.015 . 1 . . . . 157 ASP HN . 6935 1 547 . 1 1 157 157 ASP CA C 13 51.77 0.2 . 1 . . . . 157 ASP CA . 6935 1 548 . 1 1 157 157 ASP CB C 13 42.05 0.2 . 1 . . . . 157 ASP CB . 6935 1 549 . 1 1 157 157 ASP N N 15 127.13 0.2 . 1 . . . . 157 ASP N . 6935 1 550 . 1 1 158 158 SER H H 1 9.22 0.015 . 1 . . . . 158 SER HN . 6935 1 551 . 1 1 158 158 SER CA C 13 60.97 0.2 . 1 . . . . 158 SER CA . 6935 1 552 . 1 1 158 158 SER CB C 13 62.88 0.2 . 1 . . . . 158 SER CB . 6935 1 553 . 1 1 158 158 SER N N 15 123.67 0.2 . 1 . . . . 158 SER N . 6935 1 554 . 1 1 159 159 ALA H H 1 8.32 0.015 . 1 . . . . 159 ALA HN . 6935 1 555 . 1 1 159 159 ALA CA C 13 54.77 0.2 . 1 . . . . 159 ALA CA . 6935 1 556 . 1 1 159 159 ALA CB C 13 17.74 0.2 . 1 . . . . 159 ALA CB . 6935 1 557 . 1 1 159 159 ALA N N 15 125.86 0.2 . 1 . . . . 159 ALA N . 6935 1 558 . 1 1 160 160 SER H H 1 7.98 0.015 . 1 . . . . 160 SER HN . 6935 1 559 . 1 1 160 160 SER CA C 13 61.58 0.2 . 1 . . . . 160 SER CA . 6935 1 560 . 1 1 160 160 SER CB C 13 64.22 0.2 . 1 . . . . 160 SER CB . 6935 1 561 . 1 1 160 160 SER N N 15 112.39 0.2 . 1 . . . . 160 SER N . 6935 1 562 . 1 1 161 161 GLN H H 1 7.42 0.015 . 1 . . . . 161 GLN HN . 6935 1 563 . 1 1 161 161 GLN CA C 13 57.92 0.2 . 1 . . . . 161 GLN CA . 6935 1 564 . 1 1 161 161 GLN CB C 13 28.12 0.2 . 1 . . . . 161 GLN CB . 6935 1 565 . 1 1 161 161 GLN N N 15 122.85 0.2 . 1 . . . . 161 GLN N . 6935 1 566 . 1 1 162 162 ARG H H 1 6.89 0.015 . 1 . . . . 162 ARG HN . 6935 1 567 . 1 1 162 162 ARG CA C 13 54.55 0.2 . 1 . . . . 162 ARG CA . 6935 1 568 . 1 1 162 162 ARG CB C 13 30.19 0.2 . 1 . . . . 162 ARG CB . 6935 1 569 . 1 1 162 162 ARG N N 15 110.00 0.2 . 1 . . . . 162 ARG N . 6935 1 570 . 1 1 163 163 ARG H H 1 7.23 0.015 . 1 . . . . 163 ARG HN . 6935 1 571 . 1 1 163 163 ARG CA C 13 55.00 0.2 . 1 . . . . 163 ARG CA . 6935 1 572 . 1 1 163 163 ARG CB C 13 31.20 0.2 . 1 . . . . 163 ARG CB . 6935 1 573 . 1 1 163 163 ARG N N 15 120.37 0.2 . 1 . . . . 163 ARG N . 6935 1 574 . 1 1 164 164 GLN H H 1 8.58 0.015 . 1 . . . . 164 GLN HN . 6935 1 575 . 1 1 164 164 GLN CA C 13 54.90 0.2 . 1 . . . . 164 GLN CA . 6935 1 576 . 1 1 164 164 GLN CB C 13 32.08 0.2 . 1 . . . . 164 GLN CB . 6935 1 577 . 1 1 164 164 GLN N N 15 117.82 0.2 . 1 . . . . 164 GLN N . 6935 1 578 . 1 1 165 165 GLN H H 1 7.79 0.015 . 1 . . . . 165 GLN HN . 6935 1 579 . 1 1 165 165 GLN CA C 13 55.54 0.2 . 1 . . . . 165 GLN CA . 6935 1 580 . 1 1 165 165 GLN CB C 13 29.53 0.2 . 1 . . . . 165 GLN CB . 6935 1 581 . 1 1 165 165 GLN N N 15 117.28 0.2 . 1 . . . . 165 GLN N . 6935 1 582 . 1 1 166 166 GLY H H 1 7.86 0.015 . 1 . . . . 166 GLY HN . 6935 1 583 . 1 1 166 166 GLY N N 15 108.64 0.2 . 1 . . . . 166 GLY N . 6935 1 584 . 1 1 168 168 MET CA C 13 54.17 0.2 . 1 . . . . 168 MET CA . 6935 1 585 . 1 1 168 168 MET CB C 13 37.86 0.2 . 1 . . . . 168 MET CB . 6935 1 586 . 1 1 169 169 PHE H H 1 8.30 0.015 . 1 . . . . 169 PHE HN . 6935 1 587 . 1 1 169 169 PHE CA C 13 51.60 0.2 . 1 . . . . 169 PHE CA . 6935 1 588 . 1 1 169 169 PHE CB C 13 33.60 0.2 . 1 . . . . 169 PHE CB . 6935 1 589 . 1 1 169 169 PHE N N 15 126.68 0.2 . 1 . . . . 169 PHE N . 6935 1 590 . 1 1 170 170 LEU H H 1 8.78 0.015 . 1 . . . . 170 LEU HN . 6935 1 591 . 1 1 170 170 LEU CA C 13 54.06 0.2 . 1 . . . . 170 LEU CA . 6935 1 592 . 1 1 170 170 LEU CB C 13 44.76 0.2 . 1 . . . . 170 LEU CB . 6935 1 593 . 1 1 170 170 LEU N N 15 125.86 0.2 . 1 . . . . 170 LEU N . 6935 1 594 . 1 1 171 171 MET H H 1 8.06 0.015 . 1 . . . . 171 MET HN . 6935 1 595 . 1 1 171 171 MET CA C 13 53.75 0.2 . 1 . . . . 171 MET CA . 6935 1 596 . 1 1 171 171 MET CB C 13 38.60 0.2 . 1 . . . . 171 MET CB . 6935 1 597 . 1 1 171 171 MET N N 15 125.06 0.2 . 1 . . . . 171 MET N . 6935 1 598 . 1 1 172 172 SER H H 1 9.07 0.015 . 1 . . . . 172 SER HN . 6935 1 599 . 1 1 172 172 SER CA C 13 57.42 0.2 . 1 . . . . 172 SER CA . 6935 1 600 . 1 1 172 172 SER CB C 13 65.75 0.2 . 1 . . . . 172 SER CB . 6935 1 601 . 1 1 172 172 SER N N 15 113.74 0.2 . 1 . . . . 172 SER N . 6935 1 602 . 1 1 173 173 GLY H H 1 9.58 0.015 . 1 . . . . 173 GLY HN . 6935 1 603 . 1 1 173 173 GLY CA C 13 45.51 0.2 . 1 . . . . 173 GLY CA . 6935 1 604 . 1 1 173 173 GLY N N 15 114.65 0.2 . 1 . . . . 173 GLY N . 6935 1 605 . 1 1 174 174 GLY H H 1 9.30 0.015 . 1 . . . . 174 GLY HN . 6935 1 606 . 1 1 174 174 GLY CA C 13 47.14 0.2 . 1 . . . . 174 GLY CA . 6935 1 607 . 1 1 174 174 GLY N N 15 111.92 0.2 . 1 . . . . 174 GLY N . 6935 1 608 . 1 1 175 175 GLY H H 1 8.13 0.015 . 1 . . . . 175 GLY HN . 6935 1 609 . 1 1 175 175 GLY CA C 13 45.00 0.2 . 1 . . . . 175 GLY CA . 6935 1 610 . 1 1 175 175 GLY N N 15 107.36 0.2 . 1 . . . . 175 GLY N . 6935 1 611 . 1 1 176 176 ASP H H 1 7.24 0.015 . 1 . . . . 176 ASP HN . 6935 1 612 . 1 1 176 176 ASP CA C 13 54.28 0.2 . 1 . . . . 176 ASP CA . 6935 1 613 . 1 1 176 176 ASP CB C 13 41.38 0.2 . 1 . . . . 176 ASP CB . 6935 1 614 . 1 1 176 176 ASP N N 15 120.12 0.2 . 1 . . . . 176 ASP N . 6935 1 615 . 1 1 177 177 THR H H 1 8.15 0.015 . 1 . . . . 177 THR HN . 6935 1 616 . 1 1 177 177 THR CA C 13 61.60 0.2 . 1 . . . . 177 THR CA . 6935 1 617 . 1 1 177 177 THR CB C 13 68.90 0.2 . 1 . . . . 177 THR CB . 6935 1 618 . 1 1 177 177 THR N N 15 115.97 0.2 . 1 . . . . 177 THR N . 6935 1 619 . 1 1 178 178 ILE H H 1 8.18 0.015 . 1 . . . . 178 ILE HN . 6935 1 620 . 1 1 178 178 ILE CA C 13 61.55 0.2 . 1 . . . . 178 ILE CA . 6935 1 621 . 1 1 178 178 ILE CB C 13 38.30 0.2 . 1 . . . . 178 ILE CB . 6935 1 622 . 1 1 178 178 ILE N N 15 125.13 0.2 . 1 . . . . 178 ILE N . 6935 1 623 . 1 1 179 179 ALA H H 1 8.92 0.015 . 1 . . . . 179 ALA HN . 6935 1 624 . 1 1 179 179 ALA N N 15 121.37 0.2 . 1 . . . . 179 ALA N . 6935 1 625 . 1 1 181 181 PRO CA C 13 61.83 0.2 . 1 . . . . 181 PRO CA . 6935 1 626 . 1 1 181 181 PRO CB C 13 33.75 0.2 . 1 . . . . 181 PRO CB . 6935 1 627 . 1 1 182 182 TYR H H 1 8.05 0.015 . 1 . . . . 182 TYR HN . 6935 1 628 . 1 1 182 182 TYR CA C 13 60.38 0.2 . 1 . . . . 182 TYR CA . 6935 1 629 . 1 1 182 182 TYR CB C 13 36.85 0.2 . 1 . . . . 182 TYR CB . 6935 1 630 . 1 1 182 182 TYR N N 15 118.10 0.2 . 1 . . . . 182 TYR N . 6935 1 631 . 1 1 183 183 LEU H H 1 6.23 0.015 . 1 . . . . 183 LEU HN . 6935 1 632 . 1 1 183 183 LEU CA C 13 54.94 0.2 . 1 . . . . 183 LEU CA . 6935 1 633 . 1 1 183 183 LEU CB C 13 44.90 0.2 . 1 . . . . 183 LEU CB . 6935 1 634 . 1 1 183 183 LEU N N 15 113.69 0.2 . 1 . . . . 183 LEU N . 6935 1 635 . 1 1 184 184 ASN H H 1 7.54 0.015 . 1 . . . . 184 ASN HN . 6935 1 636 . 1 1 184 184 ASN CA C 13 54.98 0.2 . 1 . . . . 184 ASN CA . 6935 1 637 . 1 1 184 184 ASN CB C 13 43.76 0.2 . 1 . . . . 184 ASN CB . 6935 1 638 . 1 1 184 184 ASN N N 15 112.46 0.2 . 1 . . . . 184 ASN N . 6935 1 639 . 1 1 185 185 ALA H H 1 8.41 0.015 . 1 . . . . 185 ALA HN . 6935 1 640 . 1 1 185 185 ALA CA C 13 52.84 0.2 . 1 . . . . 185 ALA CA . 6935 1 641 . 1 1 185 185 ALA CB C 13 19.38 0.2 . 1 . . . . 185 ALA CB . 6935 1 642 . 1 1 185 185 ALA N N 15 120.37 0.2 . 1 . . . . 185 ALA N . 6935 1 643 . 1 1 186 186 GLN H H 1 7.71 0.015 . 1 . . . . 186 GLN HN . 6935 1 644 . 1 1 186 186 GLN N N 15 118.85 0.2 . 1 . . . . 186 GLN N . 6935 1 645 . 1 1 187 187 PRO CA C 13 65.91 0.2 . 1 . . . . 187 PRO CA . 6935 1 646 . 1 1 187 187 PRO CB C 13 31.00 0.2 . 1 . . . . 187 PRO CB . 6935 1 647 . 1 1 188 188 VAL H H 1 6.13 0.015 . 1 . . . . 188 VAL HN . 6935 1 648 . 1 1 188 188 VAL CA C 13 64.88 0.2 . 1 . . . . 188 VAL CA . 6935 1 649 . 1 1 188 188 VAL CB C 13 30.75 0.2 . 1 . . . . 188 VAL CB . 6935 1 650 . 1 1 188 188 VAL N N 15 114.65 0.2 . 1 . . . . 188 VAL N . 6935 1 651 . 1 1 189 189 TYR H H 1 7.02 0.015 . 1 . . . . 189 TYR HN . 6935 1 652 . 1 1 189 189 TYR CA C 13 61.20 0.2 . 1 . . . . 189 TYR CA . 6935 1 653 . 1 1 189 189 TYR CB C 13 38.80 0.2 . 1 . . . . 189 TYR CB . 6935 1 654 . 1 1 189 189 TYR N N 15 117.33 0.2 . 1 . . . . 189 TYR N . 6935 1 655 . 1 1 190 190 ARG H H 1 7.82 0.015 . 1 . . . . 190 ARG HN . 6935 1 656 . 1 1 190 190 ARG CA C 13 58.53 0.2 . 1 . . . . 190 ARG CA . 6935 1 657 . 1 1 190 190 ARG CB C 13 30.43 0.2 . 1 . . . . 190 ARG CB . 6935 1 658 . 1 1 190 190 ARG N N 15 115.19 0.2 . 1 . . . . 190 ARG N . 6935 1 659 . 1 1 191 191 ARG H H 1 7.74 0.015 . 1 . . . . 191 ARG HN . 6935 1 660 . 1 1 191 191 ARG CA C 13 57.30 0.2 . 1 . . . . 191 ARG CA . 6935 1 661 . 1 1 191 191 ARG CB C 13 32.36 0.2 . 1 . . . . 191 ARG CB . 6935 1 662 . 1 1 191 191 ARG N N 15 116.33 0.2 . 1 . . . . 191 ARG N . 6935 1 663 . 1 1 192 192 ALA H H 1 7.54 0.015 . 1 . . . . 192 ALA HN . 6935 1 664 . 1 1 192 192 ALA CA C 13 53.22 0.2 . 1 . . . . 192 ALA CA . 6935 1 665 . 1 1 192 192 ALA CB C 13 18.04 0.2 . 1 . . . . 192 ALA CB . 6935 1 666 . 1 1 192 192 ALA N N 15 119.52 0.2 . 1 . . . . 192 ALA N . 6935 1 667 . 1 1 193 193 ASN H H 1 8.99 0.015 . 1 . . . . 193 ASN HN . 6935 1 668 . 1 1 193 193 ASN CA C 13 54.40 0.2 . 1 . . . . 193 ASN CA . 6935 1 669 . 1 1 193 193 ASN CB C 13 37.68 0.2 . 1 . . . . 193 ASN CB . 6935 1 670 . 1 1 193 193 ASN N N 15 117.45 0.2 . 1 . . . . 193 ASN N . 6935 1 671 . 1 1 194 194 VAL H H 1 6.66 0.015 . 1 . . . . 194 VAL HN . 6935 1 672 . 1 1 194 194 VAL N N 15 112.07 0.2 . 1 . . . . 194 VAL N . 6935 1 673 . 1 1 196 196 VAL CA C 13 59.25 0.2 . 1 . . . . 196 VAL CA . 6935 1 674 . 1 1 196 196 VAL CB C 13 35.62 0.2 . 1 . . . . 196 VAL CB . 6935 1 675 . 1 1 197 197 PHE H H 1 9.16 0.015 . 1 . . . . 197 PHE HN . 6935 1 676 . 1 1 197 197 PHE CA C 13 56.04 0.2 . 1 . . . . 197 PHE CA . 6935 1 677 . 1 1 197 197 PHE CB C 13 40.69 0.2 . 1 . . . . 197 PHE CB . 6935 1 678 . 1 1 197 197 PHE N N 15 129.35 0.2 . 1 . . . . 197 PHE N . 6935 1 679 . 1 1 198 198 TRP H H 1 9.71 0.015 . 1 . . . . 198 TRP HN . 6935 1 680 . 1 1 198 198 TRP CA C 13 52.81 0.2 . 1 . . . . 198 TRP CA . 6935 1 681 . 1 1 198 198 TRP CB C 13 30.60 0.2 . 1 . . . . 198 TRP CB . 6935 1 682 . 1 1 198 198 TRP N N 15 130.50 0.2 . 1 . . . . 198 TRP N . 6935 1 683 . 1 1 199 199 GLY H H 1 9.65 0.015 . 1 . . . . 199 GLY HN . 6935 1 684 . 1 1 199 199 GLY CA C 13 45.71 0.2 . 1 . . . . 199 GLY CA . 6935 1 685 . 1 1 199 199 GLY N N 15 113.28 0.2 . 1 . . . . 199 GLY N . 6935 1 686 . 1 1 200 200 GLU H H 1 8.92 0.015 . 1 . . . . 200 GLU HN . 6935 1 687 . 1 1 200 200 GLU CA C 13 54.97 0.2 . 1 . . . . 200 GLU CA . 6935 1 688 . 1 1 200 200 GLU CB C 13 32.46 0.2 . 1 . . . . 200 GLU CB . 6935 1 689 . 1 1 200 200 GLU N N 15 126.68 0.2 . 1 . . . . 200 GLU N . 6935 1 690 . 1 1 201 201 ARG H H 1 7.68 0.015 . 1 . . . . 201 ARG HN . 6935 1 691 . 1 1 201 201 ARG CA C 13 52.91 0.2 . 1 . . . . 201 ARG CA . 6935 1 692 . 1 1 201 201 ARG CB C 13 28.46 0.2 . 1 . . . . 201 ARG CB . 6935 1 693 . 1 1 201 201 ARG N N 15 129.96 0.2 . 1 . . . . 201 ARG N . 6935 1 694 . 1 1 202 202 ARG H H 1 8.73 0.015 . 1 . . . . 202 ARG HN . 6935 1 695 . 1 1 202 202 ARG CA C 13 57.53 0.2 . 1 . . . . 202 ARG CA . 6935 1 696 . 1 1 202 202 ARG CB C 13 30.15 0.2 . 1 . . . . 202 ARG CB . 6935 1 697 . 1 1 202 202 ARG N N 15 129.96 0.2 . 1 . . . . 202 ARG N . 6935 1 698 . 1 1 203 203 TYR H H 1 8.76 0.015 . 1 . . . . 203 TYR HN . 6935 1 699 . 1 1 203 203 TYR CA C 13 60.57 0.2 . 1 . . . . 203 TYR CA . 6935 1 700 . 1 1 203 203 TYR CB C 13 36.78 0.2 . 1 . . . . 203 TYR CB . 6935 1 701 . 1 1 203 203 TYR N N 15 113.25 0.2 . 1 . . . . 203 TYR N . 6935 1 702 . 1 1 204 204 VAL H H 1 7.40 0.015 . 1 . . . . 204 VAL HN . 6935 1 703 . 1 1 204 204 VAL CA C 13 61.30 0.2 . 1 . . . . 204 VAL CA . 6935 1 704 . 1 1 204 204 VAL CB C 13 32.61 0.2 . 1 . . . . 204 VAL CB . 6935 1 705 . 1 1 204 204 VAL N N 15 112.31 0.2 . 1 . . . . 204 VAL N . 6935 1 706 . 1 1 205 205 SER H H 1 8.77 0.015 . 1 . . . . 205 SER HN . 6935 1 707 . 1 1 205 205 SER CA C 13 55.16 0.2 . 1 . . . . 205 SER CA . 6935 1 708 . 1 1 205 205 SER CB C 13 65.47 0.2 . 1 . . . . 205 SER CB . 6935 1 709 . 1 1 205 205 SER N N 15 115.55 0.2 . 1 . . . . 205 SER N . 6935 1 710 . 1 1 206 206 HIS H H 1 8.93 0.015 . 1 . . . . 206 HIS HN . 6935 1 711 . 1 1 206 206 HIS CA C 13 56.47 0.2 . 1 . . . . 206 HIS CA . 6935 1 712 . 1 1 206 206 HIS CB C 13 29.28 0.2 . 1 . . . . 206 HIS CB . 6935 1 713 . 1 1 206 206 HIS N N 15 117.29 0.2 . 1 . . . . 206 HIS N . 6935 1 714 . 1 1 207 207 PHE H H 1 8.46 0.015 . 1 . . . . 207 PHE HN . 6935 1 715 . 1 1 207 207 PHE CA C 13 56.06 0.2 . 1 . . . . 207 PHE CA . 6935 1 716 . 1 1 207 207 PHE CB C 13 38.55 0.2 . 1 . . . . 207 PHE CB . 6935 1 717 . 1 1 207 207 PHE N N 15 110.04 0.2 . 1 . . . . 207 PHE N . 6935 1 718 . 1 1 208 208 GLU H H 1 7.53 0.015 . 1 . . . . 208 GLU HN . 6935 1 719 . 1 1 208 208 GLU N N 15 124.21 0.2 . 1 . . . . 208 GLU N . 6935 1 720 . 1 1 209 209 PRO CA C 13 63.60 0.2 . 1 . . . . 209 PRO CA . 6935 1 721 . 1 1 209 209 PRO CB C 13 31.15 0.2 . 1 . . . . 209 PRO CB . 6935 1 722 . 1 1 210 210 VAL H H 1 6.92 0.015 . 1 . . . . 210 VAL HN . 6935 1 723 . 1 1 210 210 VAL CA C 13 64.24 0.2 . 1 . . . . 210 VAL CA . 6935 1 724 . 1 1 210 210 VAL N N 15 112.13 0.2 . 1 . . . . 210 VAL N . 6935 1 725 . 1 1 211 211 GLY H H 1 8.42 0.015 . 1 . . . . 211 GLY HN . 6935 1 726 . 1 1 211 211 GLY CA C 13 46.97 0.2 . 1 . . . . 211 GLY CA . 6935 1 727 . 1 1 211 211 GLY N N 15 114.88 0.2 . 1 . . . . 211 GLY N . 6935 1 728 . 1 1 212 212 SER H H 1 8.21 0.015 . 1 . . . . 212 SER HN . 6935 1 729 . 1 1 212 212 SER CA C 13 58.60 0.2 . 1 . . . . 212 SER CA . 6935 1 730 . 1 1 212 212 SER CB C 13 64.68 0.2 . 1 . . . . 212 SER CB . 6935 1 731 . 1 1 212 212 SER N N 15 120.50 0.2 . 1 . . . . 212 SER N . 6935 1 732 . 1 1 213 213 GLY H H 1 7.15 0.015 . 1 . . . . 213 GLY HN . 6935 1 733 . 1 1 213 213 GLY CA C 13 46.32 0.2 . 1 . . . . 213 GLY CA . 6935 1 734 . 1 1 213 213 GLY N N 15 109.46 0.2 . 1 . . . . 213 GLY N . 6935 1 735 . 1 1 214 214 GLY H H 1 7.96 0.015 . 1 . . . . 214 GLY HN . 6935 1 736 . 1 1 214 214 GLY CA C 13 46.34 0.2 . 1 . . . . 214 GLY CA . 6935 1 737 . 1 1 214 214 GLY N N 15 108.91 0.2 . 1 . . . . 214 GLY N . 6935 1 738 . 1 1 215 215 ALA H H 1 10.54 0.015 . 1 . . . . 215 ALA HN . 6935 1 739 . 1 1 215 215 ALA CA C 13 53.16 0.2 . 1 . . . . 215 ALA CA . 6935 1 740 . 1 1 215 215 ALA CB C 13 19.60 0.2 . 1 . . . . 215 ALA CB . 6935 1 741 . 1 1 215 215 ALA N N 15 128.58 0.2 . 1 . . . . 215 ALA N . 6935 1 742 . 1 1 216 216 TYR H H 1 7.94 0.015 . 1 . . . . 216 TYR HN . 6935 1 743 . 1 1 216 216 TYR CA C 13 58.41 0.2 . 1 . . . . 216 TYR CA . 6935 1 744 . 1 1 216 216 TYR CB C 13 37.83 0.2 . 1 . . . . 216 TYR CB . 6935 1 745 . 1 1 216 216 TYR N N 15 111.37 0.2 . 1 . . . . 216 TYR N . 6935 1 746 . 1 1 217 217 ARG H H 1 7.86 0.015 . 1 . . . . 217 ARG HN . 6935 1 747 . 1 1 217 217 ARG CA C 13 61.16 0.2 . 1 . . . . 217 ARG CA . 6935 1 748 . 1 1 217 217 ARG CB C 13 29.91 0.2 . 1 . . . . 217 ARG CB . 6935 1 749 . 1 1 217 217 ARG N N 15 125.85 0.2 . 1 . . . . 217 ARG N . 6935 1 750 . 1 1 218 218 GLY H H 1 9.80 0.015 . 1 . . . . 218 GLY HN . 6935 1 751 . 1 1 218 218 GLY N N 15 110.10 0.2 . 1 . . . . 218 GLY N . 6935 1 752 . 1 1 219 219 PRO CA C 13 65.97 0.2 . 1 . . . . 219 PRO CA . 6935 1 753 . 1 1 219 219 PRO CB C 13 32.70 0.2 . 1 . . . . 219 PRO CB . 6935 1 754 . 1 1 220 220 SER H H 1 8.31 0.015 . 1 . . . . 220 SER HN . 6935 1 755 . 1 1 220 220 SER CA C 13 63.41 0.2 . 1 . . . . 220 SER CA . 6935 1 756 . 1 1 220 220 SER CB C 13 62.00 0.2 . 1 . . . . 220 SER CB . 6935 1 757 . 1 1 220 220 SER N N 15 111.56 0.2 . 1 . . . . 220 SER N . 6935 1 758 . 1 1 221 221 THR H H 1 7.88 0.015 . 1 . . . . 221 THR HN . 6935 1 759 . 1 1 221 221 THR CA C 13 68.19 0.2 . 1 . . . . 221 THR CA . 6935 1 760 . 1 1 221 221 THR CB C 13 68.10 0.2 . 1 . . . . 221 THR CB . 6935 1 761 . 1 1 221 221 THR N N 15 121.48 0.2 . 1 . . . . 221 THR N . 6935 1 762 . 1 1 222 222 ALA H H 1 8.56 0.015 . 1 . . . . 222 ALA HN . 6935 1 763 . 1 1 222 222 ALA CA C 13 55.57 0.2 . 1 . . . . 222 ALA CA . 6935 1 764 . 1 1 222 222 ALA CB C 13 17.71 0.2 . 1 . . . . 222 ALA CB . 6935 1 765 . 1 1 222 222 ALA N N 15 123.85 0.2 . 1 . . . . 222 ALA N . 6935 1 766 . 1 1 223 223 TRP H H 1 8.57 0.015 . 1 . . . . 223 TRP HN . 6935 1 767 . 1 1 223 223 TRP CA C 13 60.32 0.2 . 1 . . . . 223 TRP CA . 6935 1 768 . 1 1 223 223 TRP CB C 13 29.83 0.2 . 1 . . . . 223 TRP CB . 6935 1 769 . 1 1 223 223 TRP N N 15 117.81 0.2 . 1 . . . . 223 TRP N . 6935 1 770 . 1 1 224 224 PHE H H 1 8.09 0.015 . 1 . . . . 224 PHE HN . 6935 1 771 . 1 1 224 224 PHE CA C 13 61.51 0.2 . 1 . . . . 224 PHE CA . 6935 1 772 . 1 1 224 224 PHE CB C 13 38.65 0.2 . 1 . . . . 224 PHE CB . 6935 1 773 . 1 1 224 224 PHE N N 15 115.81 0.2 . 1 . . . . 224 PHE N . 6935 1 774 . 1 1 225 225 ARG H H 1 9.24 0.015 . 1 . . . . 225 ARG HN . 6935 1 775 . 1 1 225 225 ARG CA C 13 60.89 0.2 . 1 . . . . 225 ARG CA . 6935 1 776 . 1 1 225 225 ARG CB C 13 29.60 0.2 . 1 . . . . 225 ARG CB . 6935 1 777 . 1 1 225 225 ARG N N 15 120.94 0.2 . 1 . . . . 225 ARG N . 6935 1 778 . 1 1 226 226 PHE H H 1 8.74 0.015 . 1 . . . . 226 PHE HN . 6935 1 779 . 1 1 226 226 PHE CA C 13 61.70 0.2 . 1 . . . . 226 PHE CA . 6935 1 780 . 1 1 226 226 PHE CB C 13 38.56 0.2 . 1 . . . . 226 PHE CB . 6935 1 781 . 1 1 226 226 PHE N N 15 122.16 0.2 . 1 . . . . 226 PHE N . 6935 1 782 . 1 1 227 227 GLN H H 1 8.47 0.015 . 1 . . . . 227 GLN HN . 6935 1 783 . 1 1 227 227 GLN CA C 13 57.27 0.2 . 1 . . . . 227 GLN CA . 6935 1 784 . 1 1 227 227 GLN CB C 13 29.39 0.2 . 1 . . . . 227 GLN CB . 6935 1 785 . 1 1 227 227 GLN N N 15 113.26 0.2 . 1 . . . . 227 GLN N . 6935 1 786 . 1 1 228 228 LEU H H 1 8.63 0.015 . 1 . . . . 228 LEU HN . 6935 1 787 . 1 1 228 228 LEU CA C 13 54.70 0.2 . 1 . . . . 228 LEU CA . 6935 1 788 . 1 1 228 228 LEU CB C 13 41.86 0.2 . 1 . . . . 228 LEU CB . 6935 1 789 . 1 1 228 228 LEU N N 15 110.55 0.2 . 1 . . . . 228 LEU N . 6935 1 790 . 1 1 229 229 MET H H 1 7.26 0.015 . 1 . . . . 229 MET HN . 6935 1 791 . 1 1 229 229 MET CA C 13 54.84 0.2 . 1 . . . . 229 MET CA . 6935 1 792 . 1 1 229 229 MET CB C 13 33.60 0.2 . 1 . . . . 229 MET CB . 6935 1 793 . 1 1 229 229 MET N N 15 114.79 0.2 . 1 . . . . 229 MET N . 6935 1 794 . 1 1 230 230 ASP H H 1 7.18 0.015 . 1 . . . . 230 ASP HN . 6935 1 795 . 1 1 230 230 ASP CA C 13 55.32 0.2 . 1 . . . . 230 ASP CA . 6935 1 796 . 1 1 230 230 ASP CB C 13 39.33 0.2 . 1 . . . . 230 ASP CB . 6935 1 797 . 1 1 230 230 ASP N N 15 115.81 0.2 . 1 . . . . 230 ASP N . 6935 1 798 . 1 1 231 231 ASP H H 1 7.69 0.015 . 1 . . . . 231 ASP HN . 6935 1 799 . 1 1 231 231 ASP CA C 13 54.25 0.2 . 1 . . . . 231 ASP CA . 6935 1 800 . 1 1 231 231 ASP CB C 13 42.13 0.2 . 1 . . . . 231 ASP CB . 6935 1 801 . 1 1 231 231 ASP N N 15 117.38 0.2 . 1 . . . . 231 ASP N . 6935 1 802 . 1 1 232 232 GLN H H 1 9.04 0.015 . 1 . . . . 232 GLN HN . 6935 1 803 . 1 1 232 232 GLN CA C 13 57.14 0.2 . 1 . . . . 232 GLN CA . 6935 1 804 . 1 1 232 232 GLN CB C 13 27.94 0.2 . 1 . . . . 232 GLN CB . 6935 1 805 . 1 1 232 232 GLN N N 15 125.58 0.2 . 1 . . . . 232 GLN N . 6935 1 806 . 1 1 233 233 ASP H H 1 8.81 0.015 . 1 . . . . 233 ASP HN . 6935 1 807 . 1 1 233 233 ASP CA C 13 56.88 0.2 . 1 . . . . 233 ASP CA . 6935 1 808 . 1 1 233 233 ASP CB C 13 39.93 0.2 . 1 . . . . 233 ASP CB . 6935 1 809 . 1 1 233 233 ASP N N 15 121.60 0.2 . 1 . . . . 233 ASP N . 6935 1 810 . 1 1 234 234 ALA H H 1 7.80 0.015 . 1 . . . . 234 ALA HN . 6935 1 811 . 1 1 234 234 ALA CA C 13 52.64 0.2 . 1 . . . . 234 ALA CA . 6935 1 812 . 1 1 234 234 ALA CB C 13 20.54 0.2 . 1 . . . . 234 ALA CB . 6935 1 813 . 1 1 234 234 ALA N N 15 121.48 0.2 . 1 . . . . 234 ALA N . 6935 1 814 . 1 1 235 235 ARG H H 1 7.21 0.015 . 1 . . . . 235 ARG HN . 6935 1 815 . 1 1 235 235 ARG CA C 13 59.94 0.2 . 1 . . . . 235 ARG CA . 6935 1 816 . 1 1 235 235 ARG CB C 13 31.21 0.2 . 1 . . . . 235 ARG CB . 6935 1 817 . 1 1 235 235 ARG N N 15 118.82 0.2 . 1 . . . . 235 ARG N . 6935 1 818 . 1 1 236 236 ALA H H 1 7.81 0.015 . 1 . . . . 236 ALA HN . 6935 1 819 . 1 1 236 236 ALA CA C 13 53.93 0.2 . 1 . . . . 236 ALA CA . 6935 1 820 . 1 1 236 236 ALA CB C 13 17.62 0.2 . 1 . . . . 236 ALA CB . 6935 1 821 . 1 1 236 236 ALA N N 15 118.70 0.2 . 1 . . . . 236 ALA N . 6935 1 822 . 1 1 237 237 THR H H 1 7.48 0.015 . 1 . . . . 237 THR HN . 6935 1 823 . 1 1 237 237 THR CA C 13 66.09 0.2 . 1 . . . . 237 THR CA . 6935 1 824 . 1 1 237 237 THR CB C 13 68.25 0.2 . 1 . . . . 237 THR CB . 6935 1 825 . 1 1 237 237 THR N N 15 114.95 0.2 . 1 . . . . 237 THR N . 6935 1 826 . 1 1 238 238 PHE H H 1 6.79 0.015 . 1 . . . . 238 PHE HN . 6935 1 827 . 1 1 238 238 PHE CA C 13 57.50 0.2 . 1 . . . . 238 PHE CA . 6935 1 828 . 1 1 238 238 PHE CB C 13 42.64 0.2 . 1 . . . . 238 PHE CB . 6935 1 829 . 1 1 238 238 PHE N N 15 112.34 0.2 . 1 . . . . 238 PHE N . 6935 1 830 . 1 1 239 239 TYR H H 1 7.85 0.015 . 1 . . . . 239 TYR HN . 6935 1 831 . 1 1 239 239 TYR CA C 13 58.43 0.2 . 1 . . . . 239 TYR CA . 6935 1 832 . 1 1 239 239 TYR CB C 13 40.57 0.2 . 1 . . . . 239 TYR CB . 6935 1 833 . 1 1 239 239 TYR N N 15 116.54 0.2 . 1 . . . . 239 TYR N . 6935 1 834 . 1 1 240 240 GLY H H 1 8.63 0.015 . 1 . . . . 240 GLY HN . 6935 1 835 . 1 1 240 240 GLY CA C 13 43.86 0.2 . 1 . . . . 240 GLY CA . 6935 1 836 . 1 1 240 240 GLY N N 15 109.46 0.2 . 1 . . . . 240 GLY N . 6935 1 837 . 1 1 241 241 ALA H H 1 8.77 0.015 . 1 . . . . 241 ALA HN . 6935 1 838 . 1 1 241 241 ALA CA C 13 55.36 0.2 . 1 . . . . 241 ALA CA . 6935 1 839 . 1 1 241 241 ALA CB C 13 18.55 0.2 . 1 . . . . 241 ALA CB . 6935 1 840 . 1 1 241 241 ALA N N 15 124.33 0.2 . 1 . . . . 241 ALA N . 6935 1 841 . 1 1 242 242 GLN H H 1 8.43 0.015 . 1 . . . . 242 GLN HN . 6935 1 842 . 1 1 242 242 GLN CA C 13 53.48 0.2 . 1 . . . . 242 GLN CA . 6935 1 843 . 1 1 242 242 GLN CB C 13 26.67 0.2 . 1 . . . . 242 GLN CB . 6935 1 844 . 1 1 242 242 GLN N N 15 114.87 0.2 . 1 . . . . 242 GLN N . 6935 1 845 . 1 1 243 243 CYS H H 1 6.69 0.015 . 1 . . . . 243 CYS HN . 6935 1 846 . 1 1 243 243 CYS CA C 13 57.27 0.2 . 1 . . . . 243 CYS CA . 6935 1 847 . 1 1 243 243 CYS CB C 13 41.92 0.2 . 1 . . . . 243 CYS CB . 6935 1 848 . 1 1 243 243 CYS N N 15 118.31 0.2 . 1 . . . . 243 CYS N . 6935 1 849 . 1 1 244 244 SER H H 1 8.60 0.015 . 1 . . . . 244 SER HN . 6935 1 850 . 1 1 244 244 SER CA C 13 62.30 0.2 . 1 . . . . 244 SER CA . 6935 1 851 . 1 1 244 244 SER CB C 13 62.22 0.2 . 1 . . . . 244 SER CB . 6935 1 852 . 1 1 244 244 SER N N 15 119.17 0.2 . 1 . . . . 244 SER N . 6935 1 853 . 1 1 245 245 LEU H H 1 7.36 0.015 . 1 . . . . 245 LEU HN . 6935 1 854 . 1 1 245 245 LEU CA C 13 57.23 0.2 . 1 . . . . 245 LEU CA . 6935 1 855 . 1 1 245 245 LEU CB C 13 41.60 0.2 . 1 . . . . 245 LEU CB . 6935 1 856 . 1 1 245 245 LEU N N 15 118.21 0.2 . 1 . . . . 245 LEU N . 6935 1 857 . 1 1 246 246 CYS H H 1 8.51 0.015 . 1 . . . . 246 CYS HN . 6935 1 858 . 1 1 246 246 CYS CA C 13 63.07 0.2 . 1 . . . . 246 CYS CA . 6935 1 859 . 1 1 246 246 CYS CB C 13 35.30 0.2 . 1 . . . . 246 CYS CB . 6935 1 860 . 1 1 246 246 CYS N N 15 115.10 0.2 . 1 . . . . 246 CYS N . 6935 1 861 . 1 1 247 247 THR H H 1 7.33 0.015 . 1 . . . . 247 THR HN . 6935 1 862 . 1 1 247 247 THR CA C 13 60.51 0.2 . 1 . . . . 247 THR CA . 6935 1 863 . 1 1 247 247 THR CB C 13 69.30 0.2 . 1 . . . . 247 THR CB . 6935 1 864 . 1 1 247 247 THR N N 15 106.18 0.2 . 1 . . . . 247 THR N . 6935 1 865 . 1 1 248 248 SER H H 1 7.06 0.015 . 1 . . . . 248 SER HN . 6935 1 866 . 1 1 248 248 SER CA C 13 56.92 0.2 . 1 . . . . 248 SER CA . 6935 1 867 . 1 1 248 248 SER CB C 13 64.01 0.2 . 1 . . . . 248 SER CB . 6935 1 868 . 1 1 248 248 SER N N 15 115.75 0.2 . 1 . . . . 248 SER N . 6935 1 869 . 1 1 249 249 LEU H H 1 8.91 0.015 . 1 . . . . 249 LEU HN . 6935 1 870 . 1 1 249 249 LEU CA C 13 56.66 0.2 . 1 . . . . 249 LEU CA . 6935 1 871 . 1 1 249 249 LEU CB C 13 41.81 0.2 . 1 . . . . 249 LEU CB . 6935 1 872 . 1 1 249 249 LEU N N 15 128.13 0.2 . 1 . . . . 249 LEU N . 6935 1 873 . 1 1 250 250 LEU H H 1 8.19 0.015 . 1 . . . . 250 LEU HN . 6935 1 874 . 1 1 250 250 LEU CA C 13 54.76 0.2 . 1 . . . . 250 LEU CA . 6935 1 875 . 1 1 250 250 LEU CB C 13 42.14 0.2 . 1 . . . . 250 LEU CB . 6935 1 876 . 1 1 250 250 LEU N N 15 116.61 0.2 . 1 . . . . 250 LEU N . 6935 1 877 . 1 1 251 251 TRP H H 1 7.58 0.015 . 1 . . . . 251 TRP HN . 6935 1 878 . 1 1 251 251 TRP CA C 13 55.65 0.2 . 1 . . . . 251 TRP CA . 6935 1 879 . 1 1 251 251 TRP CB C 13 32.54 0.2 . 1 . . . . 251 TRP CB . 6935 1 880 . 1 1 251 251 TRP N N 15 117.94 0.2 . 1 . . . . 251 TRP N . 6935 1 881 . 1 1 252 252 SER H H 1 9.17 0.015 . 1 . . . . 252 SER HN . 6935 1 882 . 1 1 252 252 SER CA C 13 56.92 0.2 . 1 . . . . 252 SER CA . 6935 1 883 . 1 1 252 252 SER CB C 13 64.01 0.2 . 1 . . . . 252 SER CB . 6935 1 884 . 1 1 252 252 SER N N 15 116.89 0.2 . 1 . . . . 252 SER N . 6935 1 885 . 1 1 253 253 VAL H H 1 8.89 0.015 . 1 . . . . 253 VAL HN . 6935 1 886 . 1 1 253 253 VAL CA C 13 61.28 0.2 . 1 . . . . 253 VAL CA . 6935 1 887 . 1 1 253 253 VAL CB C 13 34.98 0.2 . 1 . . . . 253 VAL CB . 6935 1 888 . 1 1 253 253 VAL N N 15 128.04 0.2 . 1 . . . . 253 VAL N . 6935 1 889 . 1 1 254 254 GLU H H 1 8.41 0.015 . 1 . . . . 254 GLU HN . 6935 1 890 . 1 1 254 254 GLU CA C 13 54.71 0.2 . 1 . . . . 254 GLU CA . 6935 1 891 . 1 1 254 254 GLU CB C 13 31.76 0.2 . 1 . . . . 254 GLU CB . 6935 1 892 . 1 1 254 254 GLU N N 15 126.67 0.2 . 1 . . . . 254 GLU N . 6935 1 893 . 1 1 255 255 ARG H H 1 8.54 0.015 . 1 . . . . 255 ARG HN . 6935 1 894 . 1 1 255 255 ARG CA C 13 54.60 0.2 . 1 . . . . 255 ARG CA . 6935 1 895 . 1 1 255 255 ARG CB C 13 35.06 0.2 . 1 . . . . 255 ARG CB . 6935 1 896 . 1 1 255 255 ARG N N 15 119.61 0.2 . 1 . . . . 255 ARG N . 6935 1 897 . 1 1 256 256 ARG H H 1 8.97 0.015 . 1 . . . . 256 ARG HN . 6935 1 898 . 1 1 256 256 ARG CA C 13 56.04 0.2 . 1 . . . . 256 ARG CA . 6935 1 899 . 1 1 256 256 ARG CB C 13 32.96 0.2 . 1 . . . . 256 ARG CB . 6935 1 900 . 1 1 256 256 ARG N N 15 121.61 0.2 . 1 . . . . 256 ARG N . 6935 1 901 . 1 1 257 257 GLY H H 1 8.75 0.015 . 1 . . . . 257 GLY HN . 6935 1 902 . 1 1 257 257 GLY CA C 13 45.73 0.2 . 1 . . . . 257 GLY CA . 6935 1 903 . 1 1 257 257 GLY N N 15 111.83 0.2 . 1 . . . . 257 GLY N . 6935 1 904 . 1 1 258 258 LEU H H 1 7.40 0.015 . 1 . . . . 258 LEU HN . 6935 1 905 . 1 1 258 258 LEU N N 15 124.70 0.2 . 1 . . . . 258 LEU N . 6935 1 stop_ save_