data_17817 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17817 _Entry.Title ; Green Proteorhodopsin - Deuterated ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-29 _Entry.Accession_date 2011-07-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'Solid-State NMR sequence specific assignment of deuterated proterhodopsin with protons reintroduced at exchangeable sites.' _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 Meaghan Ward . . . 17817 2 Lichi Shi . . . 17817 3 Evelyn Lake . . . 17817 4 Sridevi Krishnamurthy . . . 17817 5 Howard Hutchins . . . 17817 6 Leonid Brown . S. . 17817 7 Vladimir Ladizhansky . . . 17817 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University Of Guelph' . 17817 . . 'Bruker Biospin' . 17817 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17817 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 195 17817 '15N chemical shifts' 74 17817 '1H chemical shifts' 74 17817 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 . . 2012-02-15 2011-07-29 udpate BMRB 'update entry citation' 17817 1 . . 2011-10-25 2011-07-29 original author 'original release' 17817 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15955 'Green Proteorhodopsin' 17817 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17817 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21919530 _Citation.Full_citation . _Citation.Title 'Proton-detected solid-state NMR reveals intramembrane polar networks in a seven-helical transmembrane protein proteorhodopsin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 133 _Citation.Journal_issue 43 _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 17434 _Citation.Page_last 17443 _Citation.Year 2011 _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 Meaghan Ward . E. . 17817 1 2 Lichi Shi . . . 17817 1 3 Evelyn Lake . . . 17817 1 4 Sridevi Krishnamurthy . . . 17817 1 5 Howard Hutchins . . . 17817 1 6 Leonid Brown . S. . 17817 1 7 Vladimir Ladizhansky . . . 17817 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'double quantum coherence' 17817 1 'magic angle spinning' 17817 1 'membrane proteins' 17817 1 'protein-water interaction' 17817 1 Proteorhodopsin 17817 1 'proton detection' 17817 1 'solid state NMR' 17817 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17817 _Assembly.ID 1 _Assembly.Name GPR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 29500 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Green Proteorhodopsin' 1 $GPR A . yes native no no . . . 17817 1 2 retinal 2 $RET . . no native no no . . . 17817 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GPR _Entity.Sf_category entity _Entity.Sf_framecode GPR _Entity.Entry_ID 17817 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GPR _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 ; MKLLLILGSVIALPTFAAGG GDLDASDYTGVSFWLVTAAL LASTVFFFVERDRVSAKWKT SLTVSGLVTGIAFWHYMYMR GVWIETGDSPTVFRYIDWLL TVPLLICEFYLILAAATNVA GSLFKKLLVGSLVMLVFGYM GEAGIMAAWPAFIIGCLAWV YMIYELWAGEGKSACNTASP AVQSAYNTMMYIIIFGWAIY PVGYFTGYLMGDGGSALNLN LIYNLADFVNKILFGLIIWN VAVKESSNAHHHHHH ; _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 yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 255 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no BMRB 15955 . GPR . . . . . 100.00 255 100.00 100.00 0.00e+00 . . . . 17817 1 2 no BMRB 17327 . proteorhodopsin . . . . . 94.90 243 97.52 97.52 1.13e-165 . . . . 17817 1 3 no PDB 2L6X . "Solution Nmr Structure Of Proteorhodopsin" . . . . . 94.90 243 97.93 97.93 7.26e-167 . . . . 17817 1 4 no GB AAG10475 . "proteorhodopsin [uncultured marine gamma proteobacterium EBAC31A08]" . . . . . 97.65 249 100.00 100.00 2.53e-175 . . . . 17817 1 5 no GB AAK30175 . "proteorhodopsin, partial [uncultured bacterium]" . . . . . 97.65 252 97.59 99.20 1.01e-171 . . . . 17817 1 6 no GB AAK30176 . "proteorhodopsin, partial [uncultured bacterium]" . . . . . 97.25 251 97.58 98.39 5.70e-170 . . . . 17817 1 7 no GB AAK30181 . "proteorhodopsin, partial [uncultured bacterium]" . . . . . 97.25 251 97.18 98.39 2.72e-169 . . . . 17817 1 8 no GB AAK30183 . "proteorhodopsin, partial [uncultured bacterium]" . . . . . 97.25 251 97.58 98.39 5.70e-170 . . . . 17817 1 9 no SP Q9F7P4 . "RecName: Full=Green-light absorbing proteorhodopsin; Short=GPR; Flags: Precursor" . . . . . 97.65 249 100.00 100.00 2.53e-175 . . . . 17817 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'proton pump' 17817 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 . MET . 17817 1 2 . LYS . 17817 1 3 . LEU . 17817 1 4 . LEU . 17817 1 5 . LEU . 17817 1 6 . ILE . 17817 1 7 . LEU . 17817 1 8 . GLY . 17817 1 9 . SER . 17817 1 10 . VAL . 17817 1 11 . ILE . 17817 1 12 . ALA . 17817 1 13 . LEU . 17817 1 14 . PRO . 17817 1 15 . THR . 17817 1 16 . PHE . 17817 1 17 . ALA . 17817 1 18 . ALA . 17817 1 19 . GLY . 17817 1 20 . GLY . 17817 1 21 . GLY . 17817 1 22 . ASP . 17817 1 23 . LEU . 17817 1 24 . ASP . 17817 1 25 . ALA . 17817 1 26 . SER . 17817 1 27 . ASP . 17817 1 28 . TYR . 17817 1 29 . THR . 17817 1 30 . GLY . 17817 1 31 . VAL . 17817 1 32 . SER . 17817 1 33 . PHE . 17817 1 34 . TRP . 17817 1 35 . LEU . 17817 1 36 . VAL . 17817 1 37 . THR . 17817 1 38 . ALA . 17817 1 39 . ALA . 17817 1 40 . LEU . 17817 1 41 . LEU . 17817 1 42 . ALA . 17817 1 43 . SER . 17817 1 44 . THR . 17817 1 45 . VAL . 17817 1 46 . PHE . 17817 1 47 . PHE . 17817 1 48 . PHE . 17817 1 49 . VAL . 17817 1 50 . GLU . 17817 1 51 . ARG . 17817 1 52 . ASP . 17817 1 53 . ARG . 17817 1 54 . VAL . 17817 1 55 . SER . 17817 1 56 . ALA . 17817 1 57 . LYS . 17817 1 58 . TRP . 17817 1 59 . LYS . 17817 1 60 . THR . 17817 1 61 . SER . 17817 1 62 . LEU . 17817 1 63 . THR . 17817 1 64 . VAL . 17817 1 65 . SER . 17817 1 66 . GLY . 17817 1 67 . LEU . 17817 1 68 . VAL . 17817 1 69 . THR . 17817 1 70 . GLY . 17817 1 71 . ILE . 17817 1 72 . ALA . 17817 1 73 . PHE . 17817 1 74 . TRP . 17817 1 75 . HIS . 17817 1 76 . TYR . 17817 1 77 . MET . 17817 1 78 . TYR . 17817 1 79 . MET . 17817 1 80 . ARG . 17817 1 81 . GLY . 17817 1 82 . VAL . 17817 1 83 . TRP . 17817 1 84 . ILE . 17817 1 85 . GLU . 17817 1 86 . THR . 17817 1 87 . GLY . 17817 1 88 . ASP . 17817 1 89 . SER . 17817 1 90 . PRO . 17817 1 91 . THR . 17817 1 92 . VAL . 17817 1 93 . PHE . 17817 1 94 . ARG . 17817 1 95 . TYR . 17817 1 96 . ILE . 17817 1 97 . ASP . 17817 1 98 . TRP . 17817 1 99 . LEU . 17817 1 100 . LEU . 17817 1 101 . THR . 17817 1 102 . VAL . 17817 1 103 . PRO . 17817 1 104 . LEU . 17817 1 105 . LEU . 17817 1 106 . ILE . 17817 1 107 . CYS . 17817 1 108 . GLU . 17817 1 109 . PHE . 17817 1 110 . TYR . 17817 1 111 . LEU . 17817 1 112 . ILE . 17817 1 113 . LEU . 17817 1 114 . ALA . 17817 1 115 . ALA . 17817 1 116 . ALA . 17817 1 117 . THR . 17817 1 118 . ASN . 17817 1 119 . VAL . 17817 1 120 . ALA . 17817 1 121 . GLY . 17817 1 122 . SER . 17817 1 123 . LEU . 17817 1 124 . PHE . 17817 1 125 . LYS . 17817 1 126 . LYS . 17817 1 127 . LEU . 17817 1 128 . LEU . 17817 1 129 . VAL . 17817 1 130 . GLY . 17817 1 131 . SER . 17817 1 132 . LEU . 17817 1 133 . VAL . 17817 1 134 . MET . 17817 1 135 . LEU . 17817 1 136 . VAL . 17817 1 137 . PHE . 17817 1 138 . GLY . 17817 1 139 . TYR . 17817 1 140 . MET . 17817 1 141 . GLY . 17817 1 142 . GLU . 17817 1 143 . ALA . 17817 1 144 . GLY . 17817 1 145 . ILE . 17817 1 146 . MET . 17817 1 147 . ALA . 17817 1 148 . ALA . 17817 1 149 . TRP . 17817 1 150 . PRO . 17817 1 151 . ALA . 17817 1 152 . PHE . 17817 1 153 . ILE . 17817 1 154 . ILE . 17817 1 155 . GLY . 17817 1 156 . CYS . 17817 1 157 . LEU . 17817 1 158 . ALA . 17817 1 159 . TRP . 17817 1 160 . VAL . 17817 1 161 . TYR . 17817 1 162 . MET . 17817 1 163 . ILE . 17817 1 164 . TYR . 17817 1 165 . GLU . 17817 1 166 . LEU . 17817 1 167 . TRP . 17817 1 168 . ALA . 17817 1 169 . GLY . 17817 1 170 . GLU . 17817 1 171 . GLY . 17817 1 172 . LYS . 17817 1 173 . SER . 17817 1 174 . ALA . 17817 1 175 . CYS . 17817 1 176 . ASN . 17817 1 177 . THR . 17817 1 178 . ALA . 17817 1 179 . SER . 17817 1 180 . PRO . 17817 1 181 . ALA . 17817 1 182 . VAL . 17817 1 183 . GLN . 17817 1 184 . SER . 17817 1 185 . ALA . 17817 1 186 . TYR . 17817 1 187 . ASN . 17817 1 188 . THR . 17817 1 189 . MET . 17817 1 190 . MET . 17817 1 191 . TYR . 17817 1 192 . ILE . 17817 1 193 . ILE . 17817 1 194 . ILE . 17817 1 195 . PHE . 17817 1 196 . GLY . 17817 1 197 . TRP . 17817 1 198 . ALA . 17817 1 199 . ILE . 17817 1 200 . TYR . 17817 1 201 . PRO . 17817 1 202 . VAL . 17817 1 203 . GLY . 17817 1 204 . TYR . 17817 1 205 . PHE . 17817 1 206 . THR . 17817 1 207 . GLY . 17817 1 208 . TYR . 17817 1 209 . LEU . 17817 1 210 . MET . 17817 1 211 . GLY . 17817 1 212 . ASP . 17817 1 213 . GLY . 17817 1 214 . GLY . 17817 1 215 . SER . 17817 1 216 . ALA . 17817 1 217 . LEU . 17817 1 218 . ASN . 17817 1 219 . LEU . 17817 1 220 . ASN . 17817 1 221 . LEU . 17817 1 222 . ILE . 17817 1 223 . TYR . 17817 1 224 . ASN . 17817 1 225 . LEU . 17817 1 226 . ALA . 17817 1 227 . ASP . 17817 1 228 . PHE . 17817 1 229 . VAL . 17817 1 230 . ASN . 17817 1 231 . LYS . 17817 1 232 . ILE . 17817 1 233 . LEU . 17817 1 234 . PHE . 17817 1 235 . GLY . 17817 1 236 . LEU . 17817 1 237 . ILE . 17817 1 238 . ILE . 17817 1 239 . TRP . 17817 1 240 . ASN . 17817 1 241 . VAL . 17817 1 242 . ALA . 17817 1 243 . VAL . 17817 1 244 . LYS . 17817 1 245 . GLU . 17817 1 246 . SER . 17817 1 247 . SER . 17817 1 248 . ASN . 17817 1 249 . ALA . 17817 1 250 . HIS . 17817 1 251 . HIS . 17817 1 252 . HIS . 17817 1 253 . HIS . 17817 1 254 . HIS . 17817 1 255 . HIS . 17817 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17817 1 . LYS 2 2 17817 1 . LEU 3 3 17817 1 . LEU 4 4 17817 1 . LEU 5 5 17817 1 . ILE 6 6 17817 1 . LEU 7 7 17817 1 . GLY 8 8 17817 1 . SER 9 9 17817 1 . VAL 10 10 17817 1 . ILE 11 11 17817 1 . ALA 12 12 17817 1 . LEU 13 13 17817 1 . PRO 14 14 17817 1 . THR 15 15 17817 1 . PHE 16 16 17817 1 . ALA 17 17 17817 1 . ALA 18 18 17817 1 . GLY 19 19 17817 1 . GLY 20 20 17817 1 . GLY 21 21 17817 1 . ASP 22 22 17817 1 . LEU 23 23 17817 1 . ASP 24 24 17817 1 . ALA 25 25 17817 1 . SER 26 26 17817 1 . ASP 27 27 17817 1 . TYR 28 28 17817 1 . THR 29 29 17817 1 . GLY 30 30 17817 1 . VAL 31 31 17817 1 . SER 32 32 17817 1 . PHE 33 33 17817 1 . TRP 34 34 17817 1 . LEU 35 35 17817 1 . VAL 36 36 17817 1 . THR 37 37 17817 1 . ALA 38 38 17817 1 . ALA 39 39 17817 1 . LEU 40 40 17817 1 . LEU 41 41 17817 1 . ALA 42 42 17817 1 . SER 43 43 17817 1 . THR 44 44 17817 1 . VAL 45 45 17817 1 . PHE 46 46 17817 1 . PHE 47 47 17817 1 . PHE 48 48 17817 1 . VAL 49 49 17817 1 . GLU 50 50 17817 1 . ARG 51 51 17817 1 . ASP 52 52 17817 1 . ARG 53 53 17817 1 . VAL 54 54 17817 1 . SER 55 55 17817 1 . ALA 56 56 17817 1 . LYS 57 57 17817 1 . TRP 58 58 17817 1 . LYS 59 59 17817 1 . THR 60 60 17817 1 . SER 61 61 17817 1 . LEU 62 62 17817 1 . THR 63 63 17817 1 . VAL 64 64 17817 1 . SER 65 65 17817 1 . GLY 66 66 17817 1 . LEU 67 67 17817 1 . VAL 68 68 17817 1 . THR 69 69 17817 1 . GLY 70 70 17817 1 . ILE 71 71 17817 1 . ALA 72 72 17817 1 . PHE 73 73 17817 1 . TRP 74 74 17817 1 . HIS 75 75 17817 1 . TYR 76 76 17817 1 . MET 77 77 17817 1 . TYR 78 78 17817 1 . MET 79 79 17817 1 . ARG 80 80 17817 1 . GLY 81 81 17817 1 . VAL 82 82 17817 1 . TRP 83 83 17817 1 . ILE 84 84 17817 1 . GLU 85 85 17817 1 . THR 86 86 17817 1 . GLY 87 87 17817 1 . ASP 88 88 17817 1 . SER 89 89 17817 1 . PRO 90 90 17817 1 . THR 91 91 17817 1 . VAL 92 92 17817 1 . PHE 93 93 17817 1 . ARG 94 94 17817 1 . TYR 95 95 17817 1 . ILE 96 96 17817 1 . ASP 97 97 17817 1 . TRP 98 98 17817 1 . LEU 99 99 17817 1 . LEU 100 100 17817 1 . THR 101 101 17817 1 . VAL 102 102 17817 1 . PRO 103 103 17817 1 . LEU 104 104 17817 1 . LEU 105 105 17817 1 . ILE 106 106 17817 1 . CYS 107 107 17817 1 . GLU 108 108 17817 1 . PHE 109 109 17817 1 . TYR 110 110 17817 1 . LEU 111 111 17817 1 . ILE 112 112 17817 1 . LEU 113 113 17817 1 . ALA 114 114 17817 1 . ALA 115 115 17817 1 . ALA 116 116 17817 1 . THR 117 117 17817 1 . ASN 118 118 17817 1 . VAL 119 119 17817 1 . ALA 120 120 17817 1 . GLY 121 121 17817 1 . SER 122 122 17817 1 . LEU 123 123 17817 1 . PHE 124 124 17817 1 . LYS 125 125 17817 1 . LYS 126 126 17817 1 . LEU 127 127 17817 1 . LEU 128 128 17817 1 . VAL 129 129 17817 1 . GLY 130 130 17817 1 . SER 131 131 17817 1 . LEU 132 132 17817 1 . VAL 133 133 17817 1 . MET 134 134 17817 1 . LEU 135 135 17817 1 . VAL 136 136 17817 1 . PHE 137 137 17817 1 . GLY 138 138 17817 1 . TYR 139 139 17817 1 . MET 140 140 17817 1 . GLY 141 141 17817 1 . GLU 142 142 17817 1 . ALA 143 143 17817 1 . GLY 144 144 17817 1 . ILE 145 145 17817 1 . MET 146 146 17817 1 . ALA 147 147 17817 1 . ALA 148 148 17817 1 . TRP 149 149 17817 1 . PRO 150 150 17817 1 . ALA 151 151 17817 1 . PHE 152 152 17817 1 . ILE 153 153 17817 1 . ILE 154 154 17817 1 . GLY 155 155 17817 1 . CYS 156 156 17817 1 . LEU 157 157 17817 1 . ALA 158 158 17817 1 . TRP 159 159 17817 1 . VAL 160 160 17817 1 . TYR 161 161 17817 1 . MET 162 162 17817 1 . ILE 163 163 17817 1 . TYR 164 164 17817 1 . GLU 165 165 17817 1 . LEU 166 166 17817 1 . TRP 167 167 17817 1 . ALA 168 168 17817 1 . GLY 169 169 17817 1 . GLU 170 170 17817 1 . GLY 171 171 17817 1 . LYS 172 172 17817 1 . SER 173 173 17817 1 . ALA 174 174 17817 1 . CYS 175 175 17817 1 . ASN 176 176 17817 1 . THR 177 177 17817 1 . ALA 178 178 17817 1 . SER 179 179 17817 1 . PRO 180 180 17817 1 . ALA 181 181 17817 1 . VAL 182 182 17817 1 . GLN 183 183 17817 1 . SER 184 184 17817 1 . ALA 185 185 17817 1 . TYR 186 186 17817 1 . ASN 187 187 17817 1 . THR 188 188 17817 1 . MET 189 189 17817 1 . MET 190 190 17817 1 . TYR 191 191 17817 1 . ILE 192 192 17817 1 . ILE 193 193 17817 1 . ILE 194 194 17817 1 . PHE 195 195 17817 1 . GLY 196 196 17817 1 . TRP 197 197 17817 1 . ALA 198 198 17817 1 . ILE 199 199 17817 1 . TYR 200 200 17817 1 . PRO 201 201 17817 1 . VAL 202 202 17817 1 . GLY 203 203 17817 1 . TYR 204 204 17817 1 . PHE 205 205 17817 1 . THR 206 206 17817 1 . GLY 207 207 17817 1 . TYR 208 208 17817 1 . LEU 209 209 17817 1 . MET 210 210 17817 1 . GLY 211 211 17817 1 . ASP 212 212 17817 1 . GLY 213 213 17817 1 . GLY 214 214 17817 1 . SER 215 215 17817 1 . ALA 216 216 17817 1 . LEU 217 217 17817 1 . ASN 218 218 17817 1 . LEU 219 219 17817 1 . ASN 220 220 17817 1 . LEU 221 221 17817 1 . ILE 222 222 17817 1 . TYR 223 223 17817 1 . ASN 224 224 17817 1 . LEU 225 225 17817 1 . ALA 226 226 17817 1 . ASP 227 227 17817 1 . PHE 228 228 17817 1 . VAL 229 229 17817 1 . ASN 230 230 17817 1 . LYS 231 231 17817 1 . ILE 232 232 17817 1 . LEU 233 233 17817 1 . PHE 234 234 17817 1 . GLY 235 235 17817 1 . LEU 236 236 17817 1 . ILE 237 237 17817 1 . ILE 238 238 17817 1 . TRP 239 239 17817 1 . ASN 240 240 17817 1 . VAL 241 241 17817 1 . ALA 242 242 17817 1 . VAL 243 243 17817 1 . LYS 244 244 17817 1 . GLU 245 245 17817 1 . SER 246 246 17817 1 . SER 247 247 17817 1 . ASN 248 248 17817 1 . ALA 249 249 17817 1 . HIS 250 250 17817 1 . HIS 251 251 17817 1 . HIS 252 252 17817 1 . HIS 253 253 17817 1 . HIS 254 254 17817 1 . HIS 255 255 17817 1 stop_ save_ save_RET _Entity.Sf_category entity _Entity.Sf_framecode RET _Entity.Entry_ID 17817 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RET _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 RET _Entity.Nonpolymer_comp_label $chem_comp_RET _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 . RET . 17817 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 17817 _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 $GPR . 1236 organism . 'Gamma proteobacteria' 'Gamma proteobacteria' . . Bacteria . Gamma proteobacteria . . . . . . . . . . . . . . . . . . . . . 17817 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 17817 _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 $GPR . 'recombinant technology' 'Escherichia coli BL21' . . . . . . . . . . . . . . . . . . . . . NA . . . . . . 17817 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RET _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RET _Chem_comp.Entry_ID 17817 _Chem_comp.ID RET _Chem_comp.Provenance . _Chem_comp.Name RETINAL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code RET _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RET _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 no _Chem_comp.Formula 'C20 H28 O' _Chem_comp.Formula_weight 284.436 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1OPB _Chem_comp.Processing_site EBI _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 Tue Aug 2 17:47:26 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 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17817 RET CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C SMILES 'OpenEye OEToolkits' 1.7.0 17817 RET CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C SMILES_CANONICAL CACTVS 3.370 17817 RET CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C SMILES CACTVS 3.370 17817 RET InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ InChI InChI 1.03 17817 RET NCYCYZXNIZJOKI-OVSJKPMPSA-N InChIKey InChI 1.03 17817 RET O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C SMILES ACDLabs 12.01 17817 RET 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 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17817 RET retinal 'SYSTEMATIC NAME' ACDLabs 12.01 17817 RET 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 C1 . C1 . . C . . N 0 . . . . no no . . . . -5.590 . 13.158 . 53.080 . -4.327 0.909 -0.480 1 . 17817 RET C2 . C2 . . C . . N 0 . . . . no no . . . . -4.929 . 11.803 . 53.442 . -5.466 0.132 -1.143 2 . 17817 RET C3 . C3 . . C . . N 0 . . . . no no . . . . -3.621 . 11.861 . 53.982 . -5.998 -0.901 -0.142 3 . 17817 RET C4 . C4 . . C . . N 0 . . . . no no . . . . -2.648 . 12.661 . 53.187 . -4.921 -1.966 0.075 4 . 17817 RET C5 . C5 . . C . . N 0 . . . . no no . . . . -3.256 . 13.719 . 52.298 . -3.604 -1.314 0.380 5 . 17817 RET C6 . C6 . . C . . N 0 . . . . no no . . . . -4.574 . 14.002 . 52.251 . -3.340 -0.042 0.131 6 . 17817 RET C7 . C7 . . C . . N 0 . . . . no no . . . . -5.044 . 15.082 . 51.321 . -2.051 0.450 0.458 7 . 17817 RET C8 . C8 . . C . . N 0 . . . . no no . . . . -6.101 . 15.895 . 51.358 . -0.944 -0.145 -0.059 8 . 17817 RET C9 . C9 . . C . . N 0 . . . . no no . . . . -6.459 . 16.916 . 50.367 . 0.334 0.315 0.300 9 . 17817 RET C10 . C10 . . C . . N 0 . . . . no no . . . . -7.569 . 17.648 . 50.602 . 1.446 -0.283 -0.220 10 . 17817 RET C11 . C11 . . C . . N 0 . . . . no no . . . . -8.141 . 18.699 . 49.798 . 2.720 0.176 0.138 11 . 17817 RET C12 . C12 . . C . . N 0 . . . . no no . . . . -9.328 . 19.245 . 50.048 . 3.842 -0.427 -0.387 12 . 17817 RET C13 . C13 . . C . . N 0 . . . . no no . . . . -10.012 . 20.306 . 49.302 . 5.115 0.031 -0.030 13 . 17817 RET C14 . C14 . . C . . N 0 . . . . no no . . . . -11.232 . 20.649 . 49.763 . 6.238 -0.573 -0.555 14 . 17817 RET C15 . C15 . . C . . N 0 . . . . no no . . . . -12.134 . 21.659 . 49.229 . 7.510 -0.115 -0.198 15 . 17817 RET O1 . O1 . . O . . N 0 . . . . no yes . . . . -13.374 . 21.346 . 48.614 . 8.500 -0.648 -0.661 16 . 17817 RET C16 . C16 . . C . . N 0 . . . . no no . . . . -6.839 . 12.703 . 52.333 . -3.620 1.768 -1.531 17 . 17817 RET C17 . C17 . . C . . N 0 . . . . no no . . . . -6.072 . 13.878 . 54.344 . -4.899 1.816 0.611 18 . 17817 RET C18 . C18 . . C . . N 0 . . . . no no . . . . -2.187 . 14.357 . 51.431 . -2.522 -2.155 1.006 19 . 17817 RET C19 . C19 . . C . . N 0 . . . . no no . . . . -5.585 . 17.081 . 49.160 . 0.478 1.469 1.259 20 . 17817 RET C20 . C20 . . C . . N 0 . . . . no no . . . . -9.562 . 20.581 . 47.903 . 5.259 1.185 0.929 21 . 17817 RET H21 . H21 . . H . . N 0 . . . . no no . . . . -5.570 . 11.320 . 54.194 . -6.266 0.819 -1.419 22 . 17817 RET H22 . H22 . . H . . N 0 . . . . no no . . . . -4.872 . 11.212 . 52.516 . -5.093 -0.377 -2.032 23 . 17817 RET H31 . H31 . . H . . N 0 . . . . no no . . . . -3.692 . 12.317 . 54.981 . -6.225 -0.411 0.804 24 . 17817 RET H32 . H32 . . H . . N 0 . . . . no no . . . . -3.238 . 10.832 . 54.041 . -6.898 -1.368 -0.542 25 . 17817 RET H41 . H41 . . H . . N 0 . . . . no no . . . . -1.977 . 13.168 . 53.896 . -5.209 -2.606 0.910 26 . 17817 RET H42 . H42 . . H . . N 0 . . . . no no . . . . -2.094 . 11.964 . 52.542 . -4.824 -2.572 -0.825 27 . 17817 RET H7 . H7 . . H . . N 0 . . . . no no . . . . -4.407 . 15.228 . 50.461 . -1.949 1.298 1.119 28 . 17817 RET H8 . H8 . . H . . N 0 . . . . no no . . . . -6.762 . 15.791 . 52.206 . -1.047 -0.972 -0.747 29 . 17817 RET H10 . H10 . . H . . N 0 . . . . no no . . . . -8.099 . 17.415 . 51.514 . 1.343 -1.109 -0.908 30 . 17817 RET H11 . H11 . . H . . N 0 . . . . no no . . . . -7.578 . 19.061 . 48.951 . 2.823 1.003 0.825 31 . 17817 RET H12 . H12 . . H . . N 0 . . . . no no . . . . -9.854 . 18.858 . 50.908 . 3.740 -1.254 -1.074 32 . 17817 RET H14 . H14 . . H . . N 0 . . . . no no . . . . -11.581 . 20.110 . 50.632 . 6.135 -1.400 -1.242 33 . 17817 RET H15 . H15 . . H . . N 0 . . . . no no . . . . -11.846 . 22.697 . 49.305 . 7.613 0.712 0.489 34 . 17817 RET H161 . H161 . . H . . N 0 . . . . no no . . . . -7.415 . 13.583 . 52.011 . -4.351 2.401 -2.035 35 . 17817 RET H162 . H162 . . H . . N 0 . . . . no no . . . . -6.545 . 12.115 . 51.451 . -2.872 2.394 -1.045 36 . 17817 RET H163 . H163 . . H . . N 0 . . . . no no . . . . -7.458 . 12.083 . 52.998 . -3.134 1.122 -2.262 37 . 17817 RET H171 . H171 . . H . . N 0 . . . . no no . . . . -6.537 . 14.835 . 54.066 . -5.409 1.209 1.359 38 . 17817 RET H172 . H172 . . H . . N 0 . . . . no no . . . . -6.809 . 13.250 . 54.865 . -4.089 2.371 1.084 39 . 17817 RET H173 . H173 . . H . . N 0 . . . . no no . . . . -5.215 . 14.066 . 55.008 . -5.608 2.516 0.167 40 . 17817 RET H181 . H181 . . H . . N 0 . . . . no no . . . . -2.644 . 15.125 . 50.790 . -2.917 -3.145 1.234 41 . 17817 RET H182 . H182 . . H . . N 0 . . . . no no . . . . -1.424 . 14.822 . 52.073 . -1.686 -2.248 0.312 42 . 17817 RET H183 . H183 . . H . . N 0 . . . . no no . . . . -1.717 . 13.586 . 50.802 . -2.179 -1.681 1.926 43 . 17817 RET H191 . H191 . . H . . N 0 . . . . no no . . . . -5.988 . 17.881 . 48.521 . 0.528 1.089 2.279 44 . 17817 RET H192 . H192 . . H . . N 0 . . . . no no . . . . -4.566 . 17.345 . 49.479 . 1.391 2.019 1.031 45 . 17817 RET H193 . H193 . . H . . N 0 . . . . no no . . . . -5.560 . 16.138 . 48.594 . -0.381 2.133 1.160 46 . 17817 RET H201 . H201 . . H . . N 0 . . . . no no . . . . -10.165 . 21.397 . 47.477 . 5.309 0.805 1.950 47 . 17817 RET H202 . H202 . . H . . N 0 . . . . no no . . . . -8.502 . 20.874 . 47.910 . 6.172 1.735 0.701 48 . 17817 RET H203 . H203 . . H . . N 0 . . . . no no . . . . -9.688 . 19.675 . 47.293 . 4.400 1.849 0.830 49 . 17817 RET 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 C1 C2 no N 1 . 17817 RET 2 . SING C1 C6 no N 2 . 17817 RET 3 . SING C1 C16 no N 3 . 17817 RET 4 . SING C1 C17 no N 4 . 17817 RET 5 . SING C2 C3 no N 5 . 17817 RET 6 . SING C2 H21 no N 6 . 17817 RET 7 . SING C2 H22 no N 7 . 17817 RET 8 . SING C3 C4 no N 8 . 17817 RET 9 . SING C3 H31 no N 9 . 17817 RET 10 . SING C3 H32 no N 10 . 17817 RET 11 . SING C4 C5 no N 11 . 17817 RET 12 . SING C4 H41 no N 12 . 17817 RET 13 . SING C4 H42 no N 13 . 17817 RET 14 . DOUB C5 C6 no N 14 . 17817 RET 15 . SING C5 C18 no N 15 . 17817 RET 16 . SING C6 C7 no N 16 . 17817 RET 17 . DOUB C7 C8 no E 17 . 17817 RET 18 . SING C7 H7 no N 18 . 17817 RET 19 . SING C8 C9 no N 19 . 17817 RET 20 . SING C8 H8 no N 20 . 17817 RET 21 . DOUB C9 C10 no E 21 . 17817 RET 22 . SING C9 C19 no N 22 . 17817 RET 23 . SING C10 C11 no N 23 . 17817 RET 24 . SING C10 H10 no N 24 . 17817 RET 25 . DOUB C11 C12 no E 25 . 17817 RET 26 . SING C11 H11 no N 26 . 17817 RET 27 . SING C12 C13 no N 27 . 17817 RET 28 . SING C12 H12 no N 28 . 17817 RET 29 . DOUB C13 C14 no E 29 . 17817 RET 30 . SING C13 C20 no N 30 . 17817 RET 31 . SING C14 C15 no N 31 . 17817 RET 32 . SING C14 H14 no N 32 . 17817 RET 33 . DOUB C15 O1 no N 33 . 17817 RET 34 . SING C15 H15 no N 34 . 17817 RET 35 . SING C16 H161 no N 35 . 17817 RET 36 . SING C16 H162 no N 36 . 17817 RET 37 . SING C16 H163 no N 37 . 17817 RET 38 . SING C17 H171 no N 38 . 17817 RET 39 . SING C17 H172 no N 39 . 17817 RET 40 . SING C17 H173 no N 40 . 17817 RET 41 . SING C18 H181 no N 41 . 17817 RET 42 . SING C18 H182 no N 42 . 17817 RET 43 . SING C18 H183 no N 43 . 17817 RET 44 . SING C19 H191 no N 44 . 17817 RET 45 . SING C19 H192 no N 45 . 17817 RET 46 . SING C19 H193 no N 46 . 17817 RET 47 . SING C20 H201 no N 47 . 17817 RET 48 . SING C20 H202 no N 48 . 17817 RET 49 . SING C20 H203 no N 49 . 17817 RET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17817 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'expressed on 4g/L 13C,2H-glucose, 1g/L 15N ammonium choride in 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '40% H2O/60% D2O backexchange after reconstitution' _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 'Deuterated Green Proteorhodopsin' '[U-13C; U-15N; U-2H]' . . 1 $GPR . . 7 . . mg . . . . 17817 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17817 1 3 CHES 'natural abundance' . . . . . . 50 . . mM . . . . 17817 1 4 DMPC 'natural abundance' . . . . . . 3.6 . . mg . . . . 17817 1 5 DMPA 'natural abundance' . . . . . . 0.4 . . mg . . . . 17817 1 6 retinal 'natural abundance' . . 2 $RET . . 0.09 . . mg . . . . 17817 1 7 D2O 'natural abundance' . . . . . . 60 . . % . . . . 17817 1 8 H2O 'natural abundance' . . . . . . 40 . . % . . . . 17817 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17817 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 17817 1 pH 9 . pH 17817 1 pressure 1 . atm 17817 1 temperature 278 . K 17817 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17817 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 17817 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17817 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17817 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17817 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17817 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17817 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17817 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17817 3 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 17817 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17817 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17817 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17817 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D CC SPC53' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17817 1 2 '3D CANH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17817 1 3 '3D CONH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17817 1 4 '3D DQCANH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17817 1 5 '3D DQCONH' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17817 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17817 _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 0.00 external indirect 0.251449530 . . . . . . . . . 17817 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external indirect 1 . . . . . . . . . 17817 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 17817 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17817 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D CC SPC53' . . . 17817 1 2 '3D CANH' . . . 17817 1 3 '3D CONH' . . . 17817 1 4 '3D DQCANH' . . . 17817 1 5 '3D DQCONH' . . . 17817 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 29 29 THR CA C 13 63.9 0.3 . 1 . . . . 29 THR CA . 17817 1 2 . 1 1 29 29 THR CB C 13 69.1 0.3 . 1 . . . . 29 THR CB . 17817 1 3 . 1 1 30 30 GLY H H 1 8.24 0.02 . 1 . . . . 30 GLY H . 17817 1 4 . 1 1 30 30 GLY CA C 13 45.1 0.3 . 1 . . . . 30 GLY CA . 17817 1 5 . 1 1 30 30 GLY N N 15 108.8 0.3 . 1 . . . . 30 GLY N . 17817 1 6 . 1 1 37 37 THR C C 13 176.5 0.3 . 1 . . . . 37 THR C . 17817 1 7 . 1 1 38 38 ALA H H 1 7.26 0.02 . 1 . . . . 38 ALA H . 17817 1 8 . 1 1 38 38 ALA C C 13 178.3 0.3 . 1 . . . . 38 ALA C . 17817 1 9 . 1 1 38 38 ALA CA C 13 54.5 0.3 . 1 . . . . 38 ALA CA . 17817 1 10 . 1 1 38 38 ALA N N 15 120.6 0.3 . 1 . . . . 38 ALA N . 17817 1 11 . 1 1 39 39 ALA H H 1 8.07 0.02 . 1 . . . . 39 ALA H . 17817 1 12 . 1 1 39 39 ALA C C 13 178.8 0.3 . 1 . . . . 39 ALA C . 17817 1 13 . 1 1 39 39 ALA CA C 13 54.5 0.3 . 1 . . . . 39 ALA CA . 17817 1 14 . 1 1 39 39 ALA N N 15 118.1 0.3 . 1 . . . . 39 ALA N . 17817 1 15 . 1 1 40 40 LEU H H 1 8.51 0.02 . 1 . . . . 40 LEU H . 17817 1 16 . 1 1 40 40 LEU CA C 13 57.4 0.3 . 1 . . . . 40 LEU CA . 17817 1 17 . 1 1 40 40 LEU N N 15 119.7 0.3 . 1 . . . . 40 LEU N . 17817 1 18 . 1 1 81 81 GLY H H 1 6.81 0.02 . 1 . . . . 81 GLY H . 17817 1 19 . 1 1 81 81 GLY CA C 13 46 0.3 . 1 . . . . 81 GLY CA . 17817 1 20 . 1 1 81 81 GLY N N 15 106.5 0.3 . 1 . . . . 81 GLY N . 17817 1 21 . 1 1 82 82 VAL H H 1 7.14 0.02 . 1 . . . . 82 VAL H . 17817 1 22 . 1 1 82 82 VAL CA C 13 65.5 0.3 . 1 . . . . 82 VAL CA . 17817 1 23 . 1 1 82 82 VAL N N 15 123.8 0.3 . 1 . . . . 82 VAL N . 17817 1 24 . 1 1 86 86 THR H H 1 8.36 0.02 . 1 . . . . 86 THR H . 17817 1 25 . 1 1 86 86 THR C C 13 176.5 0.3 . 1 . . . . 86 THR C . 17817 1 26 . 1 1 86 86 THR CA C 13 61.7 0.3 . 1 . . . . 86 THR CA . 17817 1 27 . 1 1 86 86 THR N N 15 105.6 0.3 . 1 . . . . 86 THR N . 17817 1 28 . 1 1 87 87 GLY H H 1 8.2 0.02 . 1 . . . . 87 GLY H . 17817 1 29 . 1 1 87 87 GLY C C 13 171.1 0.3 . 1 . . . . 87 GLY C . 17817 1 30 . 1 1 87 87 GLY CA C 13 44.4 0.3 . 1 . . . . 87 GLY CA . 17817 1 31 . 1 1 87 87 GLY N N 15 112.8 0.3 . 1 . . . . 87 GLY N . 17817 1 32 . 1 1 88 88 ASP H H 1 7.69 0.02 . 1 . . . . 88 ASP H . 17817 1 33 . 1 1 88 88 ASP CA C 13 52 0.3 . 1 . . . . 88 ASP CA . 17817 1 34 . 1 1 88 88 ASP CB C 13 43.1 0.3 . 1 . . . . 88 ASP CB . 17817 1 35 . 1 1 88 88 ASP N N 15 116.6 0.3 . 1 . . . . 88 ASP N . 17817 1 36 . 1 1 89 89 SER CA C 13 56.3 0.3 . 1 . . . . 89 SER CA . 17817 1 37 . 1 1 89 89 SER CB C 13 64.4 0.3 . 1 . . . . 89 SER CB . 17817 1 38 . 1 1 90 90 PRO C C 13 180.1 0.3 . 1 . . . . 90 PRO C . 17817 1 39 . 1 1 91 91 THR H H 1 9.29 0.02 . 1 . . . . 91 THR H . 17817 1 40 . 1 1 91 91 THR CA C 13 65.6 0.3 . 1 . . . . 91 THR CA . 17817 1 41 . 1 1 91 91 THR N N 15 119.2 0.3 . 1 . . . . 91 THR N . 17817 1 42 . 1 1 109 109 PHE C C 13 177.8 0.3 . 1 . . . . 109 PHE C . 17817 1 43 . 1 1 109 109 PHE CA C 13 63.05 0.3 . 1 . . . . 109 PHE CA . 17817 1 44 . 1 1 110 110 TYR H H 1 6.97 0.02 . 1 . . . . 110 TYR H . 17817 1 45 . 1 1 110 110 TYR C C 13 175.8 0.3 . 1 . . . . 110 TYR C . 17817 1 46 . 1 1 110 110 TYR CA C 13 61.4 0.3 . 1 . . . . 110 TYR CA . 17817 1 47 . 1 1 110 110 TYR N N 15 113.6 0.3 . 1 . . . . 110 TYR N . 17817 1 48 . 1 1 111 111 LEU H H 1 8.69 0.02 . 1 . . . . 111 LEU H . 17817 1 49 . 1 1 111 111 LEU C C 13 181 0.3 . 1 . . . . 111 LEU C . 17817 1 50 . 1 1 111 111 LEU CA C 13 58 0.3 . 1 . . . . 111 LEU CA . 17817 1 51 . 1 1 111 111 LEU N N 15 118.3 0.3 . 1 . . . . 111 LEU N . 17817 1 52 . 1 1 112 112 ILE H H 1 8.84 0.02 . 1 . . . . 112 ILE H . 17817 1 53 . 1 1 112 112 ILE C C 13 177.4 0.3 . 1 . . . . 112 ILE C . 17817 1 54 . 1 1 112 112 ILE CA C 13 64 0.3 . 1 . . . . 112 ILE CA . 17817 1 55 . 1 1 112 112 ILE N N 15 113.4 0.3 . 1 . . . . 112 ILE N . 17817 1 56 . 1 1 113 113 LEU H H 1 6.93 0.02 . 1 . . . . 113 LEU H . 17817 1 57 . 1 1 113 113 LEU C C 13 179.4 0.3 . 1 . . . . 113 LEU C . 17817 1 58 . 1 1 113 113 LEU CA C 13 56.7 0.3 . 1 . . . . 113 LEU CA . 17817 1 59 . 1 1 113 113 LEU N N 15 119.1 0.3 . 1 . . . . 113 LEU N . 17817 1 60 . 1 1 114 114 ALA H H 1 8.86 0.02 . 1 . . . . 114 ALA H . 17817 1 61 . 1 1 114 114 ALA C C 13 179.4 0.3 . 1 . . . . 114 ALA C . 17817 1 62 . 1 1 114 114 ALA CA C 13 53.4 0.3 . 1 . . . . 114 ALA CA . 17817 1 63 . 1 1 114 114 ALA CB C 13 15.7 0.3 . 1 . . . . 114 ALA CB . 17817 1 64 . 1 1 114 114 ALA N N 15 122.7 0.3 . 1 . . . . 114 ALA N . 17817 1 65 . 1 1 115 115 ALA H H 1 6.97 0.02 . 1 . . . . 115 ALA H . 17817 1 66 . 1 1 115 115 ALA C C 13 177.8 0.3 . 1 . . . . 115 ALA C . 17817 1 67 . 1 1 115 115 ALA CA C 13 52.9 0.3 . 1 . . . . 115 ALA CA . 17817 1 68 . 1 1 115 115 ALA N N 15 118 0.3 . 1 . . . . 115 ALA N . 17817 1 69 . 1 1 116 116 ALA H H 1 7.28 0.02 . 1 . . . . 116 ALA H . 17817 1 70 . 1 1 116 116 ALA C C 13 181.7 0.3 . 1 . . . . 116 ALA C . 17817 1 71 . 1 1 116 116 ALA CA C 13 52.5 0.3 . 1 . . . . 116 ALA CA . 17817 1 72 . 1 1 116 116 ALA CB C 13 22.9 0.3 . 1 . . . . 116 ALA CB . 17817 1 73 . 1 1 116 116 ALA N N 15 117.8 0.3 . 1 . . . . 116 ALA N . 17817 1 74 . 1 1 125 125 LYS C C 13 177.7 0.3 . 1 . . . . 125 LYS C . 17817 1 75 . 1 1 125 125 LYS CA C 13 60.542 0.3 . 1 . . . . 125 LYS CA . 17817 1 76 . 1 1 126 126 LYS H H 1 8.22 0.02 . 1 . . . . 126 LYS H . 17817 1 77 . 1 1 126 126 LYS C C 13 179 0.3 . 1 . . . . 126 LYS C . 17817 1 78 . 1 1 126 126 LYS CA C 13 60 0.3 . 1 . . . . 126 LYS CA . 17817 1 79 . 1 1 126 126 LYS CB C 13 33.2 0.3 . 1 . . . . 126 LYS CB . 17817 1 80 . 1 1 126 126 LYS N N 15 116.5 0.3 . 1 . . . . 126 LYS N . 17817 1 81 . 1 1 127 127 LEU H H 1 7.71 0.02 . 1 . . . . 127 LEU H . 17817 1 82 . 1 1 127 127 LEU C C 13 179.1 0.3 . 1 . . . . 127 LEU C . 17817 1 83 . 1 1 127 127 LEU CA C 13 56.6 0.3 . 1 . . . . 127 LEU CA . 17817 1 84 . 1 1 127 127 LEU CB C 13 39.7 0.3 . 1 . . . . 127 LEU CB . 17817 1 85 . 1 1 127 127 LEU N N 15 115.2 0.3 . 1 . . . . 127 LEU N . 17817 1 86 . 1 1 128 128 LEU H H 1 8.59 0.02 . 1 . . . . 128 LEU H . 17817 1 87 . 1 1 128 128 LEU C C 13 179 0.3 . 1 . . . . 128 LEU C . 17817 1 88 . 1 1 128 128 LEU CA C 13 57.7 0.3 . 1 . . . . 128 LEU CA . 17817 1 89 . 1 1 128 128 LEU N N 15 119.8 0.3 . 1 . . . . 128 LEU N . 17817 1 90 . 1 1 129 129 VAL H H 1 8.26 0.02 . 1 . . . . 129 VAL H . 17817 1 91 . 1 1 129 129 VAL C C 13 177.8 0.3 . 1 . . . . 129 VAL C . 17817 1 92 . 1 1 129 129 VAL CA C 13 66.8 0.3 . 1 . . . . 129 VAL CA . 17817 1 93 . 1 1 129 129 VAL CB C 13 30.2 0.3 . 1 . . . . 129 VAL CB . 17817 1 94 . 1 1 129 129 VAL N N 15 116.2 0.3 . 1 . . . . 129 VAL N . 17817 1 95 . 1 1 139 139 TYR C C 13 176.9 0.3 . 1 . . . . 139 TYR C . 17817 1 96 . 1 1 140 140 MET H H 1 8.24 0.02 . 1 . . . . 140 MET H . 17817 1 97 . 1 1 140 140 MET C C 13 179.7 0.3 . 1 . . . . 140 MET C . 17817 1 98 . 1 1 140 140 MET CA C 13 60.2 0.3 . 1 . . . . 140 MET CA . 17817 1 99 . 1 1 140 140 MET N N 15 114.8 0.3 . 1 . . . . 140 MET N . 17817 1 100 . 1 1 141 141 GLY H H 1 8.28 0.02 . 1 . . . . 141 GLY H . 17817 1 101 . 1 1 141 141 GLY C C 13 176.3 0.3 . 1 . . . . 141 GLY C . 17817 1 102 . 1 1 141 141 GLY CA C 13 45.8 0.3 . 1 . . . . 141 GLY CA . 17817 1 103 . 1 1 141 141 GLY N N 15 107 0.3 . 1 . . . . 141 GLY N . 17817 1 104 . 1 1 142 142 GLU H H 1 8.57 0.02 . 1 . . . . 142 GLU H . 17817 1 105 . 1 1 142 142 GLU C C 13 178.3 0.3 . 1 . . . . 142 GLU C . 17817 1 106 . 1 1 142 142 GLU CA C 13 60.4 0.3 . 1 . . . . 142 GLU CA . 17817 1 107 . 1 1 142 142 GLU CB C 13 28.1 0.3 . 1 . . . . 142 GLU CB . 17817 1 108 . 1 1 142 142 GLU N N 15 122.6 0.3 . 1 . . . . 142 GLU N . 17817 1 109 . 1 1 143 143 ALA H H 1 8.71 0.02 . 1 . . . . 143 ALA H . 17817 1 110 . 1 1 143 143 ALA C C 13 178.5 0.3 . 1 . . . . 143 ALA C . 17817 1 111 . 1 1 143 143 ALA CA C 13 51.2 0.3 . 1 . . . . 143 ALA CA . 17817 1 112 . 1 1 143 143 ALA CB C 13 17.9 0.3 . 1 . . . . 143 ALA CB . 17817 1 113 . 1 1 143 143 ALA N N 15 117.2 0.3 . 1 . . . . 143 ALA N . 17817 1 114 . 1 1 144 144 GLY H H 1 7.42 0.02 . 1 . . . . 144 GLY H . 17817 1 115 . 1 1 144 144 GLY C C 13 174.8 0.3 . 1 . . . . 144 GLY C . 17817 1 116 . 1 1 144 144 GLY CA C 13 45.3 0.3 . 1 . . . . 144 GLY CA . 17817 1 117 . 1 1 144 144 GLY N N 15 105.7 0.3 . 1 . . . . 144 GLY N . 17817 1 118 . 1 1 145 145 ILE H H 1 8.2 0.02 . 1 . . . . 145 ILE H . 17817 1 119 . 1 1 145 145 ILE C C 13 175 0.3 . 1 . . . . 145 ILE C . 17817 1 120 . 1 1 145 145 ILE CA C 13 62.5 0.3 . 1 . . . . 145 ILE CA . 17817 1 121 . 1 1 145 145 ILE N N 15 120.9 0.3 . 1 . . . . 145 ILE N . 17817 1 122 . 1 1 146 146 MET H H 1 7.26 0.02 . 1 . . . . 146 MET H . 17817 1 123 . 1 1 146 146 MET C C 13 174.4 0.3 . 1 . . . . 146 MET C . 17817 1 124 . 1 1 146 146 MET CA C 13 52.6 0.3 . 1 . . . . 146 MET CA . 17817 1 125 . 1 1 146 146 MET N N 15 114.5 0.3 . 1 . . . . 146 MET N . 17817 1 126 . 1 1 147 147 ALA H H 1 9.04 0.02 . 1 . . . . 147 ALA H . 17817 1 127 . 1 1 147 147 ALA C C 13 178.3 0.3 . 1 . . . . 147 ALA C . 17817 1 128 . 1 1 147 147 ALA CA C 13 52.8 0.3 . 1 . . . . 147 ALA CA . 17817 1 129 . 1 1 147 147 ALA CB C 13 17.8 0.3 . 1 . . . . 147 ALA CB . 17817 1 130 . 1 1 147 147 ALA N N 15 125.2 0.3 . 1 . . . . 147 ALA N . 17817 1 131 . 1 1 148 148 ALA H H 1 8.47 0.02 . 1 . . . . 148 ALA H . 17817 1 132 . 1 1 148 148 ALA C C 13 182.1 0.3 . 1 . . . . 148 ALA C . 17817 1 133 . 1 1 148 148 ALA CA C 13 55.2 0.3 . 1 . . . . 148 ALA CA . 17817 1 134 . 1 1 148 148 ALA CB C 13 17.9 0.3 . 1 . . . . 148 ALA CB . 17817 1 135 . 1 1 148 148 ALA N N 15 123.9 0.3 . 1 . . . . 148 ALA N . 17817 1 136 . 1 1 149 149 TRP H H 1 9.82 0.02 . 1 . . . . 149 TRP H . 17817 1 137 . 1 1 149 149 TRP C C 13 176.6 0.3 . 1 . . . . 149 TRP C . 17817 1 138 . 1 1 149 149 TRP CA C 13 62.3 0.3 . 1 . . . . 149 TRP CA . 17817 1 139 . 1 1 149 149 TRP N N 15 118.4 0.3 . 1 . . . . 149 TRP N . 17817 1 140 . 1 1 150 150 PRO C C 13 177.5 0.3 . 1 . . . . 150 PRO C . 17817 1 141 . 1 1 150 150 PRO CA C 13 65.6 0.3 . 1 . . . . 150 PRO CA . 17817 1 142 . 1 1 151 151 ALA H H 1 7.42 0.02 . 1 . . . . 151 ALA H . 17817 1 143 . 1 1 151 151 ALA C C 13 178.3 0.3 . 1 . . . . 151 ALA C . 17817 1 144 . 1 1 151 151 ALA CA C 13 55.9 0.3 . 1 . . . . 151 ALA CA . 17817 1 145 . 1 1 151 151 ALA CB C 13 17.6 0.3 . 1 . . . . 151 ALA CB . 17817 1 146 . 1 1 151 151 ALA N N 15 117.5 0.3 . 1 . . . . 151 ALA N . 17817 1 147 . 1 1 152 152 PHE H H 1 7.73 0.02 . 1 . . . . 152 PHE H . 17817 1 148 . 1 1 152 152 PHE C C 13 177.8 0.3 . 1 . . . . 152 PHE C . 17817 1 149 . 1 1 152 152 PHE CA C 13 60.1 0.3 . 1 . . . . 152 PHE CA . 17817 1 150 . 1 1 152 152 PHE N N 15 116.3 0.3 . 1 . . . . 152 PHE N . 17817 1 151 . 1 1 156 156 CYS CA C 13 64.3 0.3 . 1 . . . . 156 CYS CA . 17817 1 152 . 1 1 156 156 CYS CB C 13 26.6 0.3 . 1 . . . . 156 CYS CB . 17817 1 153 . 1 1 166 166 LEU CA C 13 54.9 0.3 . 1 . . . . 166 LEU CA . 17817 1 154 . 1 1 166 166 LEU CB C 13 40.2 0.3 . 1 . . . . 166 LEU CB . 17817 1 155 . 1 1 168 168 ALA H H 1 8.69 0.02 . 1 . . . . 168 ALA H . 17817 1 156 . 1 1 168 168 ALA C C 13 177.5 0.3 . 1 . . . . 168 ALA C . 17817 1 157 . 1 1 168 168 ALA CA C 13 51.2 0.3 . 1 . . . . 168 ALA CA . 17817 1 158 . 1 1 168 168 ALA CB C 13 21.8 0.3 . 1 . . . . 168 ALA CB . 17817 1 159 . 1 1 168 168 ALA N N 15 117 0.3 . 1 . . . . 168 ALA N . 17817 1 160 . 1 1 169 169 GLY H H 1 7.4 0.02 . 1 . . . . 169 GLY H . 17817 1 161 . 1 1 169 169 GLY C C 13 174.7 0.3 . 1 . . . . 169 GLY C . 17817 1 162 . 1 1 169 169 GLY CA C 13 44.3 0.3 . 1 . . . . 169 GLY CA . 17817 1 163 . 1 1 169 169 GLY N N 15 109 0.3 . 1 . . . . 169 GLY N . 17817 1 164 . 1 1 170 170 GLU H H 1 9.39 0.02 . 1 . . . . 170 GLU H . 17817 1 165 . 1 1 170 170 GLU C C 13 179.9 0.3 . 1 . . . . 170 GLU C . 17817 1 166 . 1 1 170 170 GLU CA C 13 58.8 0.3 . 1 . . . . 170 GLU CA . 17817 1 167 . 1 1 170 170 GLU N N 15 125.7 0.3 . 1 . . . . 170 GLU N . 17817 1 168 . 1 1 171 171 GLY H H 1 8.39 0.02 . 1 . . . . 171 GLY H . 17817 1 169 . 1 1 171 171 GLY C C 13 174.5 0.3 . 1 . . . . 171 GLY C . 17817 1 170 . 1 1 171 171 GLY CA C 13 47.3 0.3 . 1 . . . . 171 GLY CA . 17817 1 171 . 1 1 171 171 GLY N N 15 105.3 0.3 . 1 . . . . 171 GLY N . 17817 1 172 . 1 1 172 172 LYS H H 1 6.36 0.02 . 1 . . . . 172 LYS H . 17817 1 173 . 1 1 172 172 LYS C C 13 178.3 0.3 . 1 . . . . 172 LYS C . 17817 1 174 . 1 1 172 172 LYS CA C 13 56.8 0.3 . 1 . . . . 172 LYS CA . 17817 1 175 . 1 1 172 172 LYS N N 15 122.4 0.3 . 1 . . . . 172 LYS N . 17817 1 176 . 1 1 173 173 SER H H 1 8.08 0.02 . 1 . . . . 173 SER H . 17817 1 177 . 1 1 173 173 SER C C 13 176.3 0.3 . 1 . . . . 173 SER C . 17817 1 178 . 1 1 173 173 SER CA C 13 61.1 0.3 . 1 . . . . 173 SER CA . 17817 1 179 . 1 1 173 173 SER CB C 13 61.9 0.3 . 1 . . . . 173 SER CB . 17817 1 180 . 1 1 173 173 SER N N 15 112.1 0.3 . 1 . . . . 173 SER N . 17817 1 181 . 1 1 174 174 ALA H H 1 7.34 0.02 . 1 . . . . 174 ALA H . 17817 1 182 . 1 1 174 174 ALA C C 13 180.2 0.3 . 1 . . . . 174 ALA C . 17817 1 183 . 1 1 174 174 ALA CA C 13 53.9 0.3 . 1 . . . . 174 ALA CA . 17817 1 184 . 1 1 174 174 ALA CB C 13 18 0.3 . 1 . . . . 174 ALA CB . 17817 1 185 . 1 1 174 174 ALA N N 15 121 0.3 . 1 . . . . 174 ALA N . 17817 1 186 . 1 1 175 175 CYS H H 1 8.88 0.02 . 1 . . . . 175 CYS H . 17817 1 187 . 1 1 175 175 CYS C C 13 176.3 0.3 . 1 . . . . 175 CYS C . 17817 1 188 . 1 1 175 175 CYS CA C 13 61.3 0.3 . 1 . . . . 175 CYS CA . 17817 1 189 . 1 1 175 175 CYS CB C 13 25 0.3 . 1 . . . . 175 CYS CB . 17817 1 190 . 1 1 175 175 CYS N N 15 122.3 0.3 . 1 . . . . 175 CYS N . 17817 1 191 . 1 1 176 176 ASN H H 1 8.04 0.02 . 1 . . . . 176 ASN H . 17817 1 192 . 1 1 176 176 ASN C C 13 176.5 0.3 . 1 . . . . 176 ASN C . 17817 1 193 . 1 1 176 176 ASN CA C 13 54.5 0.3 . 1 . . . . 176 ASN CA . 17817 1 194 . 1 1 176 176 ASN CB C 13 37.3 0.3 . 1 . . . . 176 ASN CB . 17817 1 195 . 1 1 176 176 ASN N N 15 113.9 0.3 . 1 . . . . 176 ASN N . 17817 1 196 . 1 1 176 176 ASN HD21 H 1 7.60 0.02 . 1 . . . . 176 ASN HD21 . 17817 1 197 . 1 1 176 176 ASN HD22 H 1 6.94 0.02 . 1 . . . . 176 ASN HD22 . 17817 1 198 . 1 1 176 176 ASN ND2 N 15 110.1 0.3 . 1 . . . . 176 ASN ND2 . 17817 1 199 . 1 1 176 176 ASN CG C 13 175.7 0.3 . 1 . . . . 176 ASN CG . 17817 1 200 . 1 1 177 177 THR H H 1 7.69 0.02 . 1 . . . . 177 THR H . 17817 1 201 . 1 1 177 177 THR C C 13 174.3 0.3 . 1 . . . . 177 THR C . 17817 1 202 . 1 1 177 177 THR CA C 13 61 0.3 . 1 . . . . 177 THR CA . 17817 1 203 . 1 1 177 177 THR CB C 13 69.8 0.3 . 1 . . . . 177 THR CB . 17817 1 204 . 1 1 177 177 THR CG2 C 13 20.4 0.3 . 1 . . . . 177 THR CG2 . 17817 1 205 . 1 1 177 177 THR N N 15 107.4 0.3 . 1 . . . . 177 THR N . 17817 1 206 . 1 1 178 178 ALA H H 1 7.79 0.02 . 1 . . . . 178 ALA H . 17817 1 207 . 1 1 178 178 ALA C C 13 176.6 0.3 . 1 . . . . 178 ALA C . 17817 1 208 . 1 1 178 178 ALA CA C 13 50.1 0.3 . 1 . . . . 178 ALA CA . 17817 1 209 . 1 1 178 178 ALA CB C 13 19.7 0.3 . 1 . . . . 178 ALA CB . 17817 1 210 . 1 1 178 178 ALA N N 15 125 0.3 . 1 . . . . 178 ALA N . 17817 1 211 . 1 1 179 179 SER H H 1 8.45 0.02 . 1 . . . . 179 SER H . 17817 1 212 . 1 1 179 179 SER C C 13 173.2 0.3 . 1 . . . . 179 SER C . 17817 1 213 . 1 1 179 179 SER CA C 13 56.3 0.3 . 1 . . . . 179 SER CA . 17817 1 214 . 1 1 179 179 SER CB C 13 61.8 0.3 . 1 . . . . 179 SER CB . 17817 1 215 . 1 1 179 179 SER N N 15 116.8 0.3 . 1 . . . . 179 SER N . 17817 1 216 . 1 1 180 180 PRO CA C 13 65.5 0.3 . 1 . . . . 180 PRO CA . 17817 1 217 . 1 1 180 180 PRO C C 13 179.6 0.3 . 1 . . . . 180 PRO C . 17817 1 218 . 1 1 181 181 ALA H H 1 8.51 0.02 . 1 . . . . 181 ALA H . 17817 1 219 . 1 1 181 181 ALA C C 13 181.2 0.3 . 1 . . . . 181 ALA C . 17817 1 220 . 1 1 181 181 ALA CA C 13 54.6 0.3 . 1 . . . . 181 ALA CA . 17817 1 221 . 1 1 181 181 ALA CB C 13 17.3 0.3 . 1 . . . . 181 ALA CB . 17817 1 222 . 1 1 181 181 ALA N N 15 118.8 0.3 . 1 . . . . 181 ALA N . 17817 1 223 . 1 1 182 182 VAL H H 1 7.67 0.02 . 1 . . . . 182 VAL H . 17817 1 224 . 1 1 182 182 VAL C C 13 177.3 0.3 . 1 . . . . 182 VAL C . 17817 1 225 . 1 1 182 182 VAL CA C 13 66.1 0.3 . 1 . . . . 182 VAL CA . 17817 1 226 . 1 1 182 182 VAL CB C 13 29.7 0.3 . 1 . . . . 182 VAL CB . 17817 1 227 . 1 1 182 182 VAL N N 15 121 0.3 . 1 . . . . 182 VAL N . 17817 1 228 . 1 1 183 183 GLN H H 1 8.73 0.02 . 1 . . . . 183 GLN H . 17817 1 229 . 1 1 183 183 GLN C C 13 178.7 0.3 . 1 . . . . 183 GLN C . 17817 1 230 . 1 1 183 183 GLN CA C 13 59.4 0.3 . 1 . . . . 183 GLN CA . 17817 1 231 . 1 1 183 183 GLN CB C 13 26.6 0.3 . 1 . . . . 183 GLN CB . 17817 1 232 . 1 1 183 183 GLN N N 15 118.6 0.3 . 1 . . . . 183 GLN N . 17817 1 233 . 1 1 183 183 GLN NE2 N 15 111.8 0.3 . 1 . . . . 183 GLN NE2 . 17817 1 234 . 1 1 183 183 GLN HE21 H 1 7.43 0.02 . 1 . . . . 183 GLN HE21 . 17817 1 235 . 1 1 183 183 GLN HE22 H 1 6.74 0.02 . 1 . . . . 183 GLN HE22 . 17817 1 236 . 1 1 183 183 GLN CG C 13 33.2 0.3 . 1 . . . . 183 GLN CG . 17817 1 237 . 1 1 183 183 GLN CD C 13 180.5 0.3 . 1 . . . . 183 GLN CD . 17817 1 238 . 1 1 184 184 SER H H 1 8.2 0.02 . 1 . . . . 184 SER H . 17817 1 239 . 1 1 184 184 SER C C 13 177.4 0.3 . 1 . . . . 184 SER C . 17817 1 240 . 1 1 184 184 SER CA C 13 60.9 0.3 . 1 . . . . 184 SER CA . 17817 1 241 . 1 1 184 184 SER CB C 13 62.1 0.3 . 1 . . . . 184 SER CB . 17817 1 242 . 1 1 184 184 SER N N 15 112 0.3 . 1 . . . . 184 SER N . 17817 1 243 . 1 1 185 185 ALA H H 1 7.73 0.02 . 1 . . . . 185 ALA H . 17817 1 244 . 1 1 185 185 ALA C C 13 177.8 0.3 . 1 . . . . 185 ALA C . 17817 1 245 . 1 1 185 185 ALA CA C 13 54.9 0.3 . 1 . . . . 185 ALA CA . 17817 1 246 . 1 1 185 185 ALA N N 15 124.1 0.3 . 1 . . . . 185 ALA N . 17817 1 247 . 1 1 186 186 TYR H H 1 8.96 0.02 . 1 . . . . 186 TYR H . 17817 1 248 . 1 1 186 186 TYR C C 13 178 0.3 . 1 . . . . 186 TYR C . 17817 1 249 . 1 1 186 186 TYR CA C 13 60.7 0.3 . 1 . . . . 186 TYR CA . 17817 1 250 . 1 1 186 186 TYR CB C 13 39.1 0.3 . 1 . . . . 186 TYR CB . 17817 1 251 . 1 1 186 186 TYR N N 15 118.3 0.3 . 1 . . . . 186 TYR N . 17817 1 252 . 1 1 187 187 ASN H H 1 8.55 0.02 . 1 . . . . 187 ASN H . 17817 1 253 . 1 1 187 187 ASN C C 13 173.3 0.3 . 1 . . . . 187 ASN C . 17817 1 254 . 1 1 187 187 ASN CA C 13 56.3 0.3 . 1 . . . . 187 ASN CA . 17817 1 255 . 1 1 187 187 ASN N N 15 116.9 0.3 . 1 . . . . 187 ASN N . 17817 1 256 . 1 1 189 189 MET CA C 13 59.4 0.3 . 1 . . . . 189 MET CA . 17817 1 257 . 1 1 189 189 MET CB C 13 34.7 0.3 . 1 . . . . 189 MET CB . 17817 1 258 . 1 1 203 203 GLY H H 1 8.96 0.02 . 1 . . . . 203 GLY H . 17817 1 259 . 1 1 203 203 GLY CA C 13 47.5 0.3 . 1 . . . . 203 GLY CA . 17817 1 260 . 1 1 203 203 GLY N N 15 111.7 0.3 . 1 . . . . 203 GLY N . 17817 1 261 . 1 1 206 206 THR H H 1 8.06 0.02 . 1 . . . . 206 THR H . 17817 1 262 . 1 1 206 206 THR C C 13 176 0.3 . 1 . . . . 206 THR C . 17817 1 263 . 1 1 206 206 THR CA C 13 61.4 0.3 . 1 . . . . 206 THR CA . 17817 1 264 . 1 1 206 206 THR CB C 13 71.8 0.3 . 1 . . . . 206 THR CB . 17817 1 265 . 1 1 206 206 THR N N 15 105.2 0.3 . 1 . . . . 206 THR N . 17817 1 266 . 1 1 207 207 GLY H H 1 8 0.02 . 1 . . . . 207 GLY H . 17817 1 267 . 1 1 207 207 GLY C C 13 177.2 0.3 . 1 . . . . 207 GLY C . 17817 1 268 . 1 1 207 207 GLY CA C 13 45 0.3 . 1 . . . . 207 GLY CA . 17817 1 269 . 1 1 207 207 GLY N N 15 111.7 0.3 . 1 . . . . 207 GLY N . 17817 1 270 . 1 1 208 208 TYR H H 1 7.65 0.02 . 1 . . . . 208 TYR H . 17817 1 271 . 1 1 208 208 TYR CA C 13 51.3 0.3 . 1 . . . . 208 TYR CA . 17817 1 272 . 1 1 208 208 TYR N N 15 117.5 0.3 . 1 . . . . 208 TYR N . 17817 1 273 . 1 1 219 219 LEU C C 13 178.1 0.3 . 1 . . . . 219 LEU C . 17817 1 274 . 1 1 219 219 LEU CA C 13 59.3 0.3 . 1 . . . . 219 LEU CA . 17817 1 275 . 1 1 220 220 ASN H H 1 8.08 0.02 . 1 . . . . 220 ASN H . 17817 1 276 . 1 1 220 220 ASN C C 13 175.1 0.3 . 1 . . . . 220 ASN C . 17817 1 277 . 1 1 220 220 ASN CA C 13 57.7 0.3 . 1 . . . . 220 ASN CA . 17817 1 278 . 1 1 220 220 ASN CB C 13 38.1 0.3 . 1 . . . . 220 ASN CB . 17817 1 279 . 1 1 220 220 ASN N N 15 114 0.3 . 1 . . . . 220 ASN N . 17817 1 280 . 1 1 222 222 ILE H H 1 7.65 0.02 . 1 . . . . 222 ILE H . 17817 1 281 . 1 1 222 222 ILE C C 13 177.4 0.3 . 1 . . . . 222 ILE C . 17817 1 282 . 1 1 222 222 ILE CA C 13 65.1 0.3 . 1 . . . . 222 ILE CA . 17817 1 283 . 1 1 222 222 ILE CB C 13 37.4 0.3 . 1 . . . . 222 ILE CB . 17817 1 284 . 1 1 222 222 ILE N N 15 115 0.3 . 1 . . . . 222 ILE N . 17817 1 285 . 1 1 223 223 TYR H H 1 9.23 0.02 . 1 . . . . 223 TYR H . 17817 1 286 . 1 1 223 223 TYR C C 13 179.2 0.3 . 1 . . . . 223 TYR C . 17817 1 287 . 1 1 223 223 TYR CA C 13 57 0.3 . 1 . . . . 223 TYR CA . 17817 1 288 . 1 1 223 223 TYR N N 15 117.9 0.3 . 1 . . . . 223 TYR N . 17817 1 289 . 1 1 224 224 ASN H H 1 8.22 0.02 . 1 . . . . 224 ASN H . 17817 1 290 . 1 1 224 224 ASN C C 13 177.3 0.3 . 1 . . . . 224 ASN C . 17817 1 291 . 1 1 224 224 ASN CA C 13 54.5 0.3 . 1 . . . . 224 ASN CA . 17817 1 292 . 1 1 224 224 ASN N N 15 119.8 0.3 . 1 . . . . 224 ASN N . 17817 1 293 . 1 1 225 225 LEU H H 1 7.87 0.02 . 1 . . . . 225 LEU H . 17817 1 294 . 1 1 225 225 LEU C C 13 180.1 0.3 . 1 . . . . 225 LEU C . 17817 1 295 . 1 1 225 225 LEU CA C 13 56.6 0.3 . 1 . . . . 225 LEU CA . 17817 1 296 . 1 1 225 225 LEU CB C 13 40.1 0.3 . 1 . . . . 225 LEU CB . 17817 1 297 . 1 1 225 225 LEU N N 15 115.5 0.3 . 1 . . . . 225 LEU N . 17817 1 298 . 1 1 226 226 ALA H H 1 8.92 0.02 . 1 . . . . 226 ALA H . 17817 1 299 . 1 1 226 226 ALA C C 13 183.5 0.3 . 1 . . . . 226 ALA C . 17817 1 300 . 1 1 226 226 ALA CA C 13 54.4 0.3 . 1 . . . . 226 ALA CA . 17817 1 301 . 1 1 226 226 ALA N N 15 119.1 0.3 . 1 . . . . 226 ALA N . 17817 1 302 . 1 1 227 227 ASP H H 1 7.65 0.02 . 1 . . . . 227 ASP H . 17817 1 303 . 1 1 227 227 ASP CA C 13 57.8 0.3 . 1 . . . . 227 ASP CA . 17817 1 304 . 1 1 227 227 ASP N N 15 118.8 0.3 . 1 . . . . 227 ASP N . 17817 1 305 . 1 1 230 230 ASN H H 1 8 0.02 . 1 . . . . 230 ASN H . 17817 1 306 . 1 1 230 230 ASN CA C 13 54.5 0.3 . 1 . . . . 230 ASN CA . 17817 1 307 . 1 1 230 230 ASN N N 15 113.9 0.3 . 1 . . . . 230 ASN N . 17817 1 308 . 1 1 231 231 LYS H H 1 7.91 0.02 . 1 . . . . 231 LYS H . 17817 1 309 . 1 1 231 231 LYS CA C 13 58.6 0.3 . 1 . . . . 231 LYS CA . 17817 1 310 . 1 1 231 231 LYS N N 15 112.5 0.3 . 1 . . . . 231 LYS N . 17817 1 311 . 1 1 233 233 LEU C C 13 177.9 0.3 . 1 . . . . 233 LEU C . 17817 1 312 . 1 1 233 233 LEU CA C 13 58.52 0.3 . 1 . . . . 233 LEU CA . 17817 1 313 . 1 1 234 234 PHE H H 1 7.16 0.02 . 1 . . . . 234 PHE H . 17817 1 314 . 1 1 234 234 PHE C C 13 175.6 0.3 . 1 . . . . 234 PHE C . 17817 1 315 . 1 1 234 234 PHE CA C 13 62.2 0.3 . 1 . . . . 234 PHE CA . 17817 1 316 . 1 1 234 234 PHE CB C 13 40.1 0.3 . 1 . . . . 234 PHE CB . 17817 1 317 . 1 1 234 234 PHE N N 15 114.9 0.3 . 1 . . . . 234 PHE N . 17817 1 318 . 1 1 235 235 GLY H H 1 7.3 0.02 . 1 . . . . 235 GLY H . 17817 1 319 . 1 1 235 235 GLY C C 13 176.7 0.3 . 1 . . . . 235 GLY C . 17817 1 320 . 1 1 235 235 GLY CA C 13 47 0.3 . 1 . . . . 235 GLY CA . 17817 1 321 . 1 1 235 235 GLY N N 15 100.8 0.3 . 1 . . . . 235 GLY N . 17817 1 322 . 1 1 236 236 LEU H H 1 8.69 0.02 . 1 . . . . 236 LEU H . 17817 1 323 . 1 1 236 236 LEU C C 13 179.3 0.3 . 1 . . . . 236 LEU C . 17817 1 324 . 1 1 236 236 LEU CA C 13 57.9 0.3 . 1 . . . . 236 LEU CA . 17817 1 325 . 1 1 236 236 LEU N N 15 123.2 0.3 . 1 . . . . 236 LEU N . 17817 1 326 . 1 1 238 238 ILE H H 1 7.05 0.02 . 1 . . . . 238 ILE H . 17817 1 327 . 1 1 238 238 ILE CA C 13 64.5 0.3 . 1 . . . . 238 ILE CA . 17817 1 328 . 1 1 238 238 ILE N N 15 122 0.3 . 1 . . . . 238 ILE N . 17817 1 329 . 1 1 239 239 TRP C C 13 175.8 0.3 . 1 . . . . 239 TRP C . 17817 1 330 . 1 1 239 239 TRP CA C 13 62.1 0.3 . 1 . . . . 239 TRP CA . 17817 1 331 . 1 1 240 240 ASN H H 1 8.61 0.02 . 1 . . . . 240 ASN H . 17817 1 332 . 1 1 240 240 ASN C C 13 176.5 0.3 . 1 . . . . 240 ASN C . 17817 1 333 . 1 1 240 240 ASN CA C 13 56.3 0.3 . 1 . . . . 240 ASN CA . 17817 1 334 . 1 1 240 240 ASN CB C 13 39.2 0.03 . 1 . . . . 240 ASN CB . 17817 1 335 . 1 1 240 240 ASN N N 15 114 0.3 . 1 . . . . 240 ASN N . 17817 1 336 . 1 1 241 241 VAL H H 1 7.69 0.02 . 1 . . . . 241 VAL H . 17817 1 337 . 1 1 241 241 VAL C C 13 174.7 0.3 . 1 . . . . 241 VAL C . 17817 1 338 . 1 1 241 241 VAL CA C 13 63.6 0.3 . 1 . . . . 241 VAL CA . 17817 1 339 . 1 1 241 241 VAL CB C 13 29.6 0.3 . 1 . . . . 241 VAL CB . 17817 1 340 . 1 1 241 241 VAL N N 15 117.3 0.3 . 1 . . . . 241 VAL N . 17817 1 341 . 1 1 242 242 ALA H H 1 8.2 0.02 . 1 . . . . 242 ALA H . 17817 1 342 . 1 1 242 242 ALA C C 13 180.7 0.3 . 1 . . . . 242 ALA C . 17817 1 343 . 1 1 242 242 ALA CA C 13 53.7 0.3 . 1 . . . . 242 ALA CA . 17817 1 344 . 1 1 242 242 ALA CB C 13 18.8 0.3 . 1 . . . . 242 ALA CB . 17817 1 345 . 1 1 242 242 ALA N N 15 125.8 0.3 . 1 . . . . 242 ALA N . 17817 1 346 . 1 1 248 248 ASN H H 1 7.24 0.02 . 1 . . . . 248 ASN H . 17817 1 347 . 1 1 248 248 ASN CA C 13 52.4 0.3 . 1 . . . . 248 ASN CA . 17817 1 348 . 1 1 248 248 ASN CB C 13 36.9 0.3 . 1 . . . . 248 ASN CB . 17817 1 349 . 1 1 248 248 ASN N N 15 114.2 0.3 . 1 . . . . 248 ASN N . 17817 1 350 . 1 1 249 249 ALA H H 1 8.96 0.02 . 1 . . . . 249 ALA H . 17817 1 351 . 1 1 249 249 ALA CA C 13 52.7 0.3 . 1 . . . . 249 ALA CA . 17817 1 352 . 1 1 249 249 ALA N N 15 125.4 0.3 . 1 . . . . 249 ALA N . 17817 1 stop_ save_