data_27465 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27465 _Entry.Title ; Sensory rhodopsin II has distinct fast internal motion and residual conformational entropy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-23 _Entry.Accession_date 2018-04-23 _Entry.Last_release_date 2018-04-24 _Entry.Original_release_date 2018-04-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Evan O'Brien . S . . 27465 2 Matthew Stetz . A. . . 27465 3 Danny Lin . W. . . 27465 4 Joshua Wand . . . . 27465 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 1 27465 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 90 27465 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-08-21 2018-04-23 update BMRB 'update entry citation' 27465 1 . . 2020-04-07 2018-04-23 original author 'original release' 27465 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27465 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32277554 _Citation.DOI 10.1002/anie.202003527 _Citation.Full_citation . _Citation.Title ; Membrane Proteins Have Distinct Fast Internal Motion and Residual Conformational Entropy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 59 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 11108 _Citation.Page_last 11114 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Evan O'Brien E. S. . . 27465 1 2 Brian Fuglestad B. . . . 27465 1 3 Henry Lessen H. J. . . 27465 1 4 Matthew Stetz M. A. . . 27465 1 5 Danny Lin D. W. . . 27465 1 6 Bryan Marques B. S. . . 27465 1 7 Kushol Gupta K. . . . 27465 1 8 Karen Fleming K. G. . . 27465 1 9 'A Joshua' Wand A. J. . . 27465 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'G-protein coupled receptor' 27465 1 'NMR spectroscopy' 27465 1 'membrane proteins' 27465 1 'protein dynamics' 27465 1 'sensory rhodopsin' 27465 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27465 _Assembly.ID 1 _Assembly.Name pSRII_retinal _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pSRII 1 $pSRII A . yes native no no . . . 27465 1 2 cofactor 2 $entity_RET B . no native no no . . . 27465 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pSRII _Entity.Sf_category entity _Entity.Sf_framecode pSRII _Entity.Entry_ID 27465 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pSRII _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 ; MVGLTTLFWLGAIGMLVGTL AFAWAGRDAGSGERRYYVTL VGISGIAAVAYVVMALGVGW VPVAERTVFAPRYIDWILTT PLIVYFLGLLAGLDSREFGI VITLNTVVMLAGFAGAMVPG IERYALFGMGAVAFLGLVYY LVGPMTESASQRSSGIKSLY VRLRNLTVILWAIYPFIWLL GPPGVALLTPTVDVALIVYL DLVTXVGFGFIALDAAATLR AEHGESLAGVDTDAPAVADH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 245 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 yes PDB 1H68 . pSRII . . . . . . . . . . . . . . 27465 1 2 yes PDB 2KSY . pSRII . . . . . . . . . . . . . . 27465 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 . 27465 1 2 . VAL . 27465 1 3 . GLY . 27465 1 4 . LEU . 27465 1 5 . THR . 27465 1 6 . THR . 27465 1 7 . LEU . 27465 1 8 . PHE . 27465 1 9 . TRP . 27465 1 10 . LEU . 27465 1 11 . GLY . 27465 1 12 . ALA . 27465 1 13 . ILE . 27465 1 14 . GLY . 27465 1 15 . MET . 27465 1 16 . LEU . 27465 1 17 . VAL . 27465 1 18 . GLY . 27465 1 19 . THR . 27465 1 20 . LEU . 27465 1 21 . ALA . 27465 1 22 . PHE . 27465 1 23 . ALA . 27465 1 24 . TRP . 27465 1 25 . ALA . 27465 1 26 . GLY . 27465 1 27 . ARG . 27465 1 28 . ASP . 27465 1 29 . ALA . 27465 1 30 . GLY . 27465 1 31 . SER . 27465 1 32 . GLY . 27465 1 33 . GLU . 27465 1 34 . ARG . 27465 1 35 . ARG . 27465 1 36 . TYR . 27465 1 37 . TYR . 27465 1 38 . VAL . 27465 1 39 . THR . 27465 1 40 . LEU . 27465 1 41 . VAL . 27465 1 42 . GLY . 27465 1 43 . ILE . 27465 1 44 . SER . 27465 1 45 . GLY . 27465 1 46 . ILE . 27465 1 47 . ALA . 27465 1 48 . ALA . 27465 1 49 . VAL . 27465 1 50 . ALA . 27465 1 51 . TYR . 27465 1 52 . VAL . 27465 1 53 . VAL . 27465 1 54 . MET . 27465 1 55 . ALA . 27465 1 56 . LEU . 27465 1 57 . GLY . 27465 1 58 . VAL . 27465 1 59 . GLY . 27465 1 60 . TRP . 27465 1 61 . VAL . 27465 1 62 . PRO . 27465 1 63 . VAL . 27465 1 64 . ALA . 27465 1 65 . GLU . 27465 1 66 . ARG . 27465 1 67 . THR . 27465 1 68 . VAL . 27465 1 69 . PHE . 27465 1 70 . ALA . 27465 1 71 . PRO . 27465 1 72 . ARG . 27465 1 73 . TYR . 27465 1 74 . ILE . 27465 1 75 . ASP . 27465 1 76 . TRP . 27465 1 77 . ILE . 27465 1 78 . LEU . 27465 1 79 . THR . 27465 1 80 . THR . 27465 1 81 . PRO . 27465 1 82 . LEU . 27465 1 83 . ILE . 27465 1 84 . VAL . 27465 1 85 . TYR . 27465 1 86 . PHE . 27465 1 87 . LEU . 27465 1 88 . GLY . 27465 1 89 . LEU . 27465 1 90 . LEU . 27465 1 91 . ALA . 27465 1 92 . GLY . 27465 1 93 . LEU . 27465 1 94 . ASP . 27465 1 95 . SER . 27465 1 96 . ARG . 27465 1 97 . GLU . 27465 1 98 . PHE . 27465 1 99 . GLY . 27465 1 100 . ILE . 27465 1 101 . VAL . 27465 1 102 . ILE . 27465 1 103 . THR . 27465 1 104 . LEU . 27465 1 105 . ASN . 27465 1 106 . THR . 27465 1 107 . VAL . 27465 1 108 . VAL . 27465 1 109 . MET . 27465 1 110 . LEU . 27465 1 111 . ALA . 27465 1 112 . GLY . 27465 1 113 . PHE . 27465 1 114 . ALA . 27465 1 115 . GLY . 27465 1 116 . ALA . 27465 1 117 . MET . 27465 1 118 . VAL . 27465 1 119 . PRO . 27465 1 120 . GLY . 27465 1 121 . ILE . 27465 1 122 . GLU . 27465 1 123 . ARG . 27465 1 124 . TYR . 27465 1 125 . ALA . 27465 1 126 . LEU . 27465 1 127 . PHE . 27465 1 128 . GLY . 27465 1 129 . MET . 27465 1 130 . GLY . 27465 1 131 . ALA . 27465 1 132 . VAL . 27465 1 133 . ALA . 27465 1 134 . PHE . 27465 1 135 . LEU . 27465 1 136 . GLY . 27465 1 137 . LEU . 27465 1 138 . VAL . 27465 1 139 . TYR . 27465 1 140 . TYR . 27465 1 141 . LEU . 27465 1 142 . VAL . 27465 1 143 . GLY . 27465 1 144 . PRO . 27465 1 145 . MET . 27465 1 146 . THR . 27465 1 147 . GLU . 27465 1 148 . SER . 27465 1 149 . ALA . 27465 1 150 . SER . 27465 1 151 . GLN . 27465 1 152 . ARG . 27465 1 153 . SER . 27465 1 154 . SER . 27465 1 155 . GLY . 27465 1 156 . ILE . 27465 1 157 . LYS . 27465 1 158 . SER . 27465 1 159 . LEU . 27465 1 160 . TYR . 27465 1 161 . VAL . 27465 1 162 . ARG . 27465 1 163 . LEU . 27465 1 164 . ARG . 27465 1 165 . ASN . 27465 1 166 . LEU . 27465 1 167 . THR . 27465 1 168 . VAL . 27465 1 169 . ILE . 27465 1 170 . LEU . 27465 1 171 . TRP . 27465 1 172 . ALA . 27465 1 173 . ILE . 27465 1 174 . TYR . 27465 1 175 . PRO . 27465 1 176 . PHE . 27465 1 177 . ILE . 27465 1 178 . TRP . 27465 1 179 . LEU . 27465 1 180 . LEU . 27465 1 181 . GLY . 27465 1 182 . PRO . 27465 1 183 . PRO . 27465 1 184 . GLY . 27465 1 185 . VAL . 27465 1 186 . ALA . 27465 1 187 . LEU . 27465 1 188 . LEU . 27465 1 189 . THR . 27465 1 190 . PRO . 27465 1 191 . THR . 27465 1 192 . VAL . 27465 1 193 . ASP . 27465 1 194 . VAL . 27465 1 195 . ALA . 27465 1 196 . LEU . 27465 1 197 . ILE . 27465 1 198 . VAL . 27465 1 199 . TYR . 27465 1 200 . LEU . 27465 1 201 . ASP . 27465 1 202 . LEU . 27465 1 203 . VAL . 27465 1 204 . THR . 27465 1 205 . X . 27465 1 206 . VAL . 27465 1 207 . GLY . 27465 1 208 . PHE . 27465 1 209 . GLY . 27465 1 210 . PHE . 27465 1 211 . ILE . 27465 1 212 . ALA . 27465 1 213 . LEU . 27465 1 214 . ASP . 27465 1 215 . ALA . 27465 1 216 . ALA . 27465 1 217 . ALA . 27465 1 218 . THR . 27465 1 219 . LEU . 27465 1 220 . ARG . 27465 1 221 . ALA . 27465 1 222 . GLU . 27465 1 223 . HIS . 27465 1 224 . GLY . 27465 1 225 . GLU . 27465 1 226 . SER . 27465 1 227 . LEU . 27465 1 228 . ALA . 27465 1 229 . GLY . 27465 1 230 . VAL . 27465 1 231 . ASP . 27465 1 232 . THR . 27465 1 233 . ASP . 27465 1 234 . ALA . 27465 1 235 . PRO . 27465 1 236 . ALA . 27465 1 237 . VAL . 27465 1 238 . ALA . 27465 1 239 . ASP . 27465 1 240 . HIS . 27465 1 241 . HIS . 27465 1 242 . HIS . 27465 1 243 . HIS . 27465 1 244 . HIS . 27465 1 245 . HIS . 27465 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 27465 1 . VAL 2 2 27465 1 . GLY 3 3 27465 1 . LEU 4 4 27465 1 . THR 5 5 27465 1 . THR 6 6 27465 1 . LEU 7 7 27465 1 . PHE 8 8 27465 1 . TRP 9 9 27465 1 . LEU 10 10 27465 1 . GLY 11 11 27465 1 . ALA 12 12 27465 1 . ILE 13 13 27465 1 . GLY 14 14 27465 1 . MET 15 15 27465 1 . LEU 16 16 27465 1 . VAL 17 17 27465 1 . GLY 18 18 27465 1 . THR 19 19 27465 1 . LEU 20 20 27465 1 . ALA 21 21 27465 1 . PHE 22 22 27465 1 . ALA 23 23 27465 1 . TRP 24 24 27465 1 . ALA 25 25 27465 1 . GLY 26 26 27465 1 . ARG 27 27 27465 1 . ASP 28 28 27465 1 . ALA 29 29 27465 1 . GLY 30 30 27465 1 . SER 31 31 27465 1 . GLY 32 32 27465 1 . GLU 33 33 27465 1 . ARG 34 34 27465 1 . ARG 35 35 27465 1 . TYR 36 36 27465 1 . TYR 37 37 27465 1 . VAL 38 38 27465 1 . THR 39 39 27465 1 . LEU 40 40 27465 1 . VAL 41 41 27465 1 . GLY 42 42 27465 1 . ILE 43 43 27465 1 . SER 44 44 27465 1 . GLY 45 45 27465 1 . ILE 46 46 27465 1 . ALA 47 47 27465 1 . ALA 48 48 27465 1 . VAL 49 49 27465 1 . ALA 50 50 27465 1 . TYR 51 51 27465 1 . VAL 52 52 27465 1 . VAL 53 53 27465 1 . MET 54 54 27465 1 . ALA 55 55 27465 1 . LEU 56 56 27465 1 . GLY 57 57 27465 1 . VAL 58 58 27465 1 . GLY 59 59 27465 1 . TRP 60 60 27465 1 . VAL 61 61 27465 1 . PRO 62 62 27465 1 . VAL 63 63 27465 1 . ALA 64 64 27465 1 . GLU 65 65 27465 1 . ARG 66 66 27465 1 . THR 67 67 27465 1 . VAL 68 68 27465 1 . PHE 69 69 27465 1 . ALA 70 70 27465 1 . PRO 71 71 27465 1 . ARG 72 72 27465 1 . TYR 73 73 27465 1 . ILE 74 74 27465 1 . ASP 75 75 27465 1 . TRP 76 76 27465 1 . ILE 77 77 27465 1 . LEU 78 78 27465 1 . THR 79 79 27465 1 . THR 80 80 27465 1 . PRO 81 81 27465 1 . LEU 82 82 27465 1 . ILE 83 83 27465 1 . VAL 84 84 27465 1 . TYR 85 85 27465 1 . PHE 86 86 27465 1 . LEU 87 87 27465 1 . GLY 88 88 27465 1 . LEU 89 89 27465 1 . LEU 90 90 27465 1 . ALA 91 91 27465 1 . GLY 92 92 27465 1 . LEU 93 93 27465 1 . ASP 94 94 27465 1 . SER 95 95 27465 1 . ARG 96 96 27465 1 . GLU 97 97 27465 1 . PHE 98 98 27465 1 . GLY 99 99 27465 1 . ILE 100 100 27465 1 . VAL 101 101 27465 1 . ILE 102 102 27465 1 . THR 103 103 27465 1 . LEU 104 104 27465 1 . ASN 105 105 27465 1 . THR 106 106 27465 1 . VAL 107 107 27465 1 . VAL 108 108 27465 1 . MET 109 109 27465 1 . LEU 110 110 27465 1 . ALA 111 111 27465 1 . GLY 112 112 27465 1 . PHE 113 113 27465 1 . ALA 114 114 27465 1 . GLY 115 115 27465 1 . ALA 116 116 27465 1 . MET 117 117 27465 1 . VAL 118 118 27465 1 . PRO 119 119 27465 1 . GLY 120 120 27465 1 . ILE 121 121 27465 1 . GLU 122 122 27465 1 . ARG 123 123 27465 1 . TYR 124 124 27465 1 . ALA 125 125 27465 1 . LEU 126 126 27465 1 . PHE 127 127 27465 1 . GLY 128 128 27465 1 . MET 129 129 27465 1 . GLY 130 130 27465 1 . ALA 131 131 27465 1 . VAL 132 132 27465 1 . ALA 133 133 27465 1 . PHE 134 134 27465 1 . LEU 135 135 27465 1 . GLY 136 136 27465 1 . LEU 137 137 27465 1 . VAL 138 138 27465 1 . TYR 139 139 27465 1 . TYR 140 140 27465 1 . LEU 141 141 27465 1 . VAL 142 142 27465 1 . GLY 143 143 27465 1 . PRO 144 144 27465 1 . MET 145 145 27465 1 . THR 146 146 27465 1 . GLU 147 147 27465 1 . SER 148 148 27465 1 . ALA 149 149 27465 1 . SER 150 150 27465 1 . GLN 151 151 27465 1 . ARG 152 152 27465 1 . SER 153 153 27465 1 . SER 154 154 27465 1 . GLY 155 155 27465 1 . ILE 156 156 27465 1 . LYS 157 157 27465 1 . SER 158 158 27465 1 . LEU 159 159 27465 1 . TYR 160 160 27465 1 . VAL 161 161 27465 1 . ARG 162 162 27465 1 . LEU 163 163 27465 1 . ARG 164 164 27465 1 . ASN 165 165 27465 1 . LEU 166 166 27465 1 . THR 167 167 27465 1 . VAL 168 168 27465 1 . ILE 169 169 27465 1 . LEU 170 170 27465 1 . TRP 171 171 27465 1 . ALA 172 172 27465 1 . ILE 173 173 27465 1 . TYR 174 174 27465 1 . PRO 175 175 27465 1 . PHE 176 176 27465 1 . ILE 177 177 27465 1 . TRP 178 178 27465 1 . LEU 179 179 27465 1 . LEU 180 180 27465 1 . GLY 181 181 27465 1 . PRO 182 182 27465 1 . PRO 183 183 27465 1 . GLY 184 184 27465 1 . VAL 185 185 27465 1 . ALA 186 186 27465 1 . LEU 187 187 27465 1 . LEU 188 188 27465 1 . THR 189 189 27465 1 . PRO 190 190 27465 1 . THR 191 191 27465 1 . VAL 192 192 27465 1 . ASP 193 193 27465 1 . VAL 194 194 27465 1 . ALA 195 195 27465 1 . LEU 196 196 27465 1 . ILE 197 197 27465 1 . VAL 198 198 27465 1 . TYR 199 199 27465 1 . LEU 200 200 27465 1 . ASP 201 201 27465 1 . LEU 202 202 27465 1 . VAL 203 203 27465 1 . THR 204 204 27465 1 . X 205 205 27465 1 . VAL 206 206 27465 1 . GLY 207 207 27465 1 . PHE 208 208 27465 1 . GLY 209 209 27465 1 . PHE 210 210 27465 1 . ILE 211 211 27465 1 . ALA 212 212 27465 1 . LEU 213 213 27465 1 . ASP 214 214 27465 1 . ALA 215 215 27465 1 . ALA 216 216 27465 1 . ALA 217 217 27465 1 . THR 218 218 27465 1 . LEU 219 219 27465 1 . ARG 220 220 27465 1 . ALA 221 221 27465 1 . GLU 222 222 27465 1 . HIS 223 223 27465 1 . GLY 224 224 27465 1 . GLU 225 225 27465 1 . SER 226 226 27465 1 . LEU 227 227 27465 1 . ALA 228 228 27465 1 . GLY 229 229 27465 1 . VAL 230 230 27465 1 . ASP 231 231 27465 1 . THR 232 232 27465 1 . ASP 233 233 27465 1 . ALA 234 234 27465 1 . PRO 235 235 27465 1 . ALA 236 236 27465 1 . VAL 237 237 27465 1 . ALA 238 238 27465 1 . ASP 239 239 27465 1 . HIS 240 240 27465 1 . HIS 241 241 27465 1 . HIS 242 242 27465 1 . HIS 243 243 27465 1 . HIS 244 244 27465 1 . HIS 245 245 27465 1 stop_ save_ save_entity_RET _Entity.Sf_category entity _Entity.Sf_framecode entity_RET _Entity.Entry_ID 27465 _Entity.ID 2 _Entity.BMRB_code RET _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID RET _Entity.Nonpolymer_comp_label $chem_comp_RET _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 284.436 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RETINAL BMRB 27465 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID RETINAL BMRB 27465 2 RET 'Three letter code' 27465 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 RET $chem_comp_RET 27465 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 27465 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pSRII . 2257 organism . 'Natronomonas pharaonis' 'Natronomonas pharaonis' . . Archaea . Natronomonas pharaonis . . . . . . . . . . . . . 27465 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 27465 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pSRII . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET11a . . . 27465 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 27465 _Chem_comp.ID RET _Chem_comp.Provenance PDB _Chem_comp.Name RETINAL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RET _Chem_comp.PDB_code RET _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RET _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; 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+ ; _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 Corina _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 . _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 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C SMILES CACTVS 3.370 27465 RET CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C SMILES_CANONICAL CACTVS 3.370 27465 RET 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 27465 RET CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C SMILES 'OpenEye OEToolkits' 1.7.0 27465 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 27465 RET NCYCYZXNIZJOKI-OVSJKPMPSA-N InChIKey InChI 1.03 27465 RET O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C SMILES ACDLabs 12.01 27465 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 27465 RET retinal 'SYSTEMATIC NAME' ACDLabs 12.01 27465 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 C1 C1 . C . . N 0 . . . 1 no no . . . . -5.590 . 13.158 . 53.080 . -4.327 0.909 -0.480 1 . 27465 RET C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -4.929 . 11.803 . 53.442 . -5.466 0.132 -1.143 2 . 27465 RET C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -3.621 . 11.861 . 53.982 . -5.998 -0.901 -0.142 3 . 27465 RET C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -2.648 . 12.661 . 53.187 . -4.921 -1.966 0.075 4 . 27465 RET C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -3.256 . 13.719 . 52.298 . -3.604 -1.314 0.380 5 . 27465 RET C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -4.574 . 14.002 . 52.251 . -3.340 -0.042 0.131 6 . 27465 RET C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -5.044 . 15.082 . 51.321 . -2.051 0.450 0.458 7 . 27465 RET C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -6.101 . 15.895 . 51.358 . -0.944 -0.145 -0.059 8 . 27465 RET C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -6.459 . 16.916 . 50.367 . 0.334 0.315 0.300 9 . 27465 RET C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -7.569 . 17.648 . 50.602 . 1.446 -0.283 -0.220 10 . 27465 RET C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -8.141 . 18.699 . 49.798 . 2.720 0.176 0.138 11 . 27465 RET C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -9.328 . 19.245 . 50.048 . 3.842 -0.427 -0.387 12 . 27465 RET C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -10.012 . 20.306 . 49.302 . 5.115 0.031 -0.030 13 . 27465 RET C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -11.232 . 20.649 . 49.763 . 6.238 -0.573 -0.555 14 . 27465 RET C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -12.134 . 21.659 . 49.229 . 7.510 -0.115 -0.198 15 . 27465 RET O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -13.374 . 21.346 . 48.614 . 8.500 -0.648 -0.661 16 . 27465 RET C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -6.839 . 12.703 . 52.333 . -3.620 1.768 -1.531 17 . 27465 RET C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -6.072 . 13.878 . 54.344 . -4.899 1.816 0.611 18 . 27465 RET C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -2.187 . 14.357 . 51.431 . -2.522 -2.155 1.006 19 . 27465 RET C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -5.585 . 17.081 . 49.160 . 0.478 1.469 1.259 20 . 27465 RET C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -9.562 . 20.581 . 47.903 . 5.259 1.185 0.929 21 . 27465 RET H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -5.570 . 11.320 . 54.194 . -6.266 0.819 -1.419 22 . 27465 RET H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -4.872 . 11.212 . 52.516 . -5.093 -0.377 -2.032 23 . 27465 RET H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -3.692 . 12.317 . 54.981 . -6.225 -0.411 0.804 24 . 27465 RET H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -3.238 . 10.832 . 54.041 . -6.898 -1.368 -0.542 25 . 27465 RET H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -1.977 . 13.168 . 53.896 . -5.209 -2.606 0.910 26 . 27465 RET H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -2.094 . 11.964 . 52.542 . -4.824 -2.572 -0.825 27 . 27465 RET H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -4.407 . 15.228 . 50.461 . -1.949 1.298 1.119 28 . 27465 RET H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.762 . 15.791 . 52.206 . -1.047 -0.972 -0.747 29 . 27465 RET H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -8.099 . 17.415 . 51.514 . 1.343 -1.109 -0.908 30 . 27465 RET H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -7.578 . 19.061 . 48.951 . 2.823 1.003 0.825 31 . 27465 RET H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -9.854 . 18.858 . 50.908 . 3.740 -1.254 -1.074 32 . 27465 RET H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -11.581 . 20.110 . 50.632 . 6.135 -1.400 -1.242 33 . 27465 RET H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -11.846 . 22.697 . 49.305 . 7.613 0.712 0.489 34 . 27465 RET H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . -7.415 . 13.583 . 52.011 . -4.351 2.401 -2.035 35 . 27465 RET H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . -6.545 . 12.115 . 51.451 . -2.872 2.394 -1.045 36 . 27465 RET H163 H163 H163 H163 . H . . N 0 . . . 0 no no . . . . -7.458 . 12.083 . 52.998 . -3.134 1.122 -2.262 37 . 27465 RET H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . -6.537 . 14.835 . 54.066 . -5.409 1.209 1.359 38 . 27465 RET H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . -6.809 . 13.250 . 54.865 . -4.089 2.371 1.084 39 . 27465 RET H173 H173 H173 H173 . H . . N 0 . . . 0 no no . . . . -5.215 . 14.066 . 55.008 . -5.608 2.516 0.167 40 . 27465 RET H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . -2.644 . 15.125 . 50.790 . -2.917 -3.145 1.234 41 . 27465 RET H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . -1.424 . 14.822 . 52.073 . -1.686 -2.248 0.312 42 . 27465 RET H183 H183 H183 H183 . H . . N 0 . . . 0 no no . . . . -1.717 . 13.586 . 50.802 . -2.179 -1.681 1.926 43 . 27465 RET H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . -5.988 . 17.881 . 48.521 . 0.528 1.089 2.279 44 . 27465 RET H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . -4.566 . 17.345 . 49.479 . 1.391 2.019 1.031 45 . 27465 RET H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . -5.560 . 16.138 . 48.594 . -0.381 2.133 1.160 46 . 27465 RET H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . -10.165 . 21.397 . 47.477 . 5.309 0.805 1.950 47 . 27465 RET H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . -8.502 . 20.874 . 47.910 . 6.172 1.735 0.701 48 . 27465 RET H203 H203 H203 H203 . H . . N 0 . . . 0 no no . . . . -9.688 . 19.675 . 47.293 . 4.400 1.849 0.830 49 . 27465 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 . 27465 RET 2 . SING C1 C6 no N 2 . 27465 RET 3 . SING C1 C16 no N 3 . 27465 RET 4 . SING C1 C17 no N 4 . 27465 RET 5 . SING C2 C3 no N 5 . 27465 RET 6 . SING C2 H21 no N 6 . 27465 RET 7 . SING C2 H22 no N 7 . 27465 RET 8 . SING C3 C4 no N 8 . 27465 RET 9 . SING C3 H31 no N 9 . 27465 RET 10 . SING C3 H32 no N 10 . 27465 RET 11 . SING C4 C5 no N 11 . 27465 RET 12 . SING C4 H41 no N 12 . 27465 RET 13 . SING C4 H42 no N 13 . 27465 RET 14 . DOUB C5 C6 no N 14 . 27465 RET 15 . SING C5 C18 no N 15 . 27465 RET 16 . SING C6 C7 no N 16 . 27465 RET 17 . DOUB C7 C8 no E 17 . 27465 RET 18 . SING C7 H7 no N 18 . 27465 RET 19 . SING C8 C9 no N 19 . 27465 RET 20 . SING C8 H8 no N 20 . 27465 RET 21 . DOUB C9 C10 no E 21 . 27465 RET 22 . SING C9 C19 no N 22 . 27465 RET 23 . SING C10 C11 no N 23 . 27465 RET 24 . SING C10 H10 no N 24 . 27465 RET 25 . DOUB C11 C12 no E 25 . 27465 RET 26 . SING C11 H11 no N 26 . 27465 RET 27 . SING C12 C13 no N 27 . 27465 RET 28 . SING C12 H12 no N 28 . 27465 RET 29 . DOUB C13 C14 no E 29 . 27465 RET 30 . SING C13 C20 no N 30 . 27465 RET 31 . SING C14 C15 no N 31 . 27465 RET 32 . SING C14 H14 no N 32 . 27465 RET 33 . DOUB C15 O1 no N 33 . 27465 RET 34 . SING C15 H15 no N 34 . 27465 RET 35 . SING C16 H161 no N 35 . 27465 RET 36 . SING C16 H162 no N 36 . 27465 RET 37 . SING C16 H163 no N 37 . 27465 RET 38 . SING C17 H171 no N 38 . 27465 RET 39 . SING C17 H172 no N 39 . 27465 RET 40 . SING C17 H173 no N 40 . 27465 RET 41 . SING C18 H181 no N 41 . 27465 RET 42 . SING C18 H182 no N 42 . 27465 RET 43 . SING C18 H183 no N 43 . 27465 RET 44 . SING C19 H191 no N 44 . 27465 RET 45 . SING C19 H192 no N 45 . 27465 RET 46 . SING C19 H193 no N 46 . 27465 RET 47 . SING C20 H201 no N 47 . 27465 RET 48 . SING C20 H202 no N 48 . 27465 RET 49 . SING C20 H203 no N 49 . 27465 RET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27465 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.4 mM retinal-bound pSRII in ~4% d26-DHPC micelles with 50 mM sodium phosphate, 50 mM NaCl, 0.02% sodium azide at pH 6.0. pSRII was grown with uniform 15N labeling and incorporates ~75% deuterium labeling in the context of uniform ILVM methyl 13CH3 labeling as described in text. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 pSRII '[U-100% 15N; U-75% 2H; U-100% 13CH3 ILVM]' . . 1 $pSRII . . 0.4 . . mM . . . . 27465 1 2 retinal 'natural abundance' . . 2 $entity_RET . . 0.4 . . mM . . . . 27465 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27465 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27465 1 5 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 27465 1 6 DHPC '[U-100% 2H aliphatic]' . . . . . . 4 . . '% w/v' . . . . 27465 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 27465 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 27465 1 pressure 1 . atm 27465 1 temperature 323 . K 27465 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27465 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27465 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27465 1 . 'data analysis' 27465 1 . 'peak picking' 27465 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 27465 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 27465 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 27465 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 27465 _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 'SQ 1H-13C CRLX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27465 1 2 'MQ 1H-13C CRLX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27465 1 3 '15N TROSY T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27465 1 4 '15N TROSY T1rho' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27465 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 27465 _Order_parameter_list.ID 1 _Order_parameter_list.Name . _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'SQ 1H-13C CRLX' . . . 27465 1 2 'MQ 1H-13C CRLX' . . . 27465 1 3 '15N TROSY T1' . . . 27465 1 4 '15N TROSY T1rho' . . . 27465 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 MET CE C 13 0.034 0.005 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 2 . 1 1 2 2 VAL CG1 C 13 0.097 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 3 . 1 1 2 2 VAL CG2 C 13 0.111 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 4 . 1 1 4 4 LEU CD1 C 13 0.206 0.044 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 5 . 1 1 4 4 LEU CD2 C 13 0.203 0.011 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 6 . 1 1 7 7 LEU CD2 C 13 0.302 0.024 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 7 . 1 1 10 10 LEU CD1 C 13 0.168 0.013 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 8 . 1 1 13 13 ILE CD1 C 13 0.300 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 9 . 1 1 16 16 LEU CD1 C 13 0.169 0.014 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 10 . 1 1 20 20 LEU CD1 C 13 0.288 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 11 . 1 1 38 38 VAL CG1 C 13 0.388 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 12 . 1 1 38 38 VAL CG2 C 13 0.414 0.042 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 13 . 1 1 40 40 LEU CD2 C 13 0.438 0.098 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 14 . 1 1 46 46 ILE CD1 C 13 0.461 0.050 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 15 . 1 1 49 49 VAL CG2 C 13 0.684 0.057 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 16 . 1 1 53 53 VAL CG1 C 13 0.491 0.051 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 17 . 1 1 53 53 VAL CG2 C 13 0.471 0.042 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 18 . 1 1 56 56 LEU CD1 C 13 0.157 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 19 . 1 1 56 56 LEU CD2 C 13 0.506 0.069 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 20 . 1 1 58 58 VAL CG1 C 13 0.540 0.048 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 21 . 1 1 58 58 VAL CG2 C 13 0.607 0.033 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 22 . 1 1 61 61 VAL CG1 C 13 0.410 0.050 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 23 . 1 1 63 63 VAL CG1 C 13 0.446 0.031 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 24 . 1 1 63 63 VAL CG2 C 13 0.537 0.046 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 25 . 1 1 68 68 VAL CG1 C 13 0.604 0.054 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 26 . 1 1 74 74 ILE CD1 C 13 0.310 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 27 . 1 1 77 77 ILE CD1 C 13 0.557 0.033 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 28 . 1 1 78 78 LEU CD1 C 13 0.566 0.060 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 29 . 1 1 78 78 LEU CD2 C 13 0.426 0.048 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 30 . 1 1 84 84 VAL CG1 C 13 0.502 0.054 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 31 . 1 1 84 84 VAL CG2 C 13 0.483 0.046 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 32 . 1 1 87 87 LEU CD1 C 13 0.501 0.036 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 33 . 1 1 89 89 LEU CD1 C 13 0.361 0.031 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 34 . 1 1 89 89 LEU CD2 C 13 0.379 0.041 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 35 . 1 1 90 90 LEU CD1 C 13 0.294 0.035 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 36 . 1 1 90 90 LEU CD2 C 13 0.331 0.050 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 37 . 1 1 93 93 LEU CD1 C 13 0.335 0.050 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 38 . 1 1 93 93 LEU CD2 C 13 0.316 0.058 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 39 . 1 1 100 100 ILE CD1 C 13 0.378 0.022 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 40 . 1 1 101 101 VAL CG1 C 13 0.178 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 41 . 1 1 101 101 VAL CG2 C 13 0.181 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 42 . 1 1 102 102 ILE CD1 C 13 0.170 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 43 . 1 1 107 107 VAL CG1 C 13 0.707 0.051 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 44 . 1 1 109 109 MET CE C 13 0.680 0.099 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 45 . 1 1 117 117 MET CE C 13 0.172 0.008 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 46 . 1 1 118 118 VAL CG1 C 13 0.526 0.062 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 47 . 1 1 121 121 ILE CD1 C 13 0.190 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 48 . 1 1 129 129 MET CE C 13 0.068 0.004 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 49 . 1 1 135 135 LEU CD1 C 13 0.320 0.023 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 50 . 1 1 137 137 LEU CD1 C 13 0.370 0.054 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 51 . 1 1 137 137 LEU CD2 C 13 0.321 0.072 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 52 . 1 1 138 138 VAL CG1 C 13 0.552 0.068 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 53 . 1 1 138 138 VAL CG2 C 13 0.616 0.050 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 54 . 1 1 141 141 LEU CD1 C 13 0.298 0.046 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 55 . 1 1 141 141 LEU CD2 C 13 0.186 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 56 . 1 1 142 142 VAL CG2 C 13 0.342 0.041 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 57 . 1 1 145 145 MET CE C 13 0.378 0.051 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 58 . 1 1 156 156 ILE CD1 C 13 0.211 0.012 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 59 . 1 1 161 161 VAL CG1 C 13 0.567 0.060 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 60 . 1 1 161 161 VAL CG2 C 13 0.514 0.049 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 61 . 1 1 163 163 LEU CD2 C 13 0.457 0.078 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 62 . 1 1 166 166 LEU CD2 C 13 0.213 0.038 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 63 . 1 1 166 166 LEU CD1 C 13 0.336 0.028 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 64 . 1 1 168 168 VAL CG1 C 13 0.505 0.040 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 65 . 1 1 170 170 LEU CD2 C 13 0.161 0.014 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 66 . 1 1 173 173 ILE CD1 C 13 0.299 0.016 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 67 . 1 1 177 177 ILE CD1 C 13 0.218 0.017 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 68 . 1 1 179 179 LEU CD1 C 13 0.214 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 69 . 1 1 179 179 LEU CD2 C 13 0.198 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 70 . 1 1 185 185 VAL CG1 C 13 0.369 0.025 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 71 . 1 1 185 185 VAL CG2 C 13 0.347 0.075 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 72 . 1 1 187 187 LEU CD1 C 13 0.186 0.010 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 73 . 1 1 187 187 LEU CD2 C 13 0.132 0.011 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 74 . 1 1 188 188 LEU CD2 C 13 0.539 0.081 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 75 . 1 1 192 192 VAL CG2 C 13 0.665 0.047 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 76 . 1 1 196 196 LEU CD1 C 13 0.408 0.041 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 77 . 1 1 196 196 LEU CD2 C 13 0.433 0.080 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 78 . 1 1 197 197 ILE CD1 C 13 0.137 0.018 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 79 . 1 1 198 198 VAL CG1 C 13 0.460 0.045 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 80 . 1 1 200 200 LEU CD1 C 13 0.484 0.092 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 81 . 1 1 202 202 LEU CD2 C 13 0.440 0.054 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 82 . 1 1 203 203 VAL CG1 C 13 0.492 0.066 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 83 . 1 1 203 203 VAL CG2 C 13 0.492 0.045 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 84 . 1 1 206 206 VAL CG1 C 13 0.619 0.094 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 85 . 1 1 211 211 ILE CD1 C 13 0.449 0.029 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 86 . 1 1 213 213 LEU CD1 C 13 0.264 0.020 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 87 . 1 1 213 213 LEU CD2 C 13 0.227 0.024 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 88 . 1 1 219 219 LEU CD2 C 13 0.209 0.024 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 89 . 1 1 230 230 VAL CG1 C 13 0.023 0.003 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 90 . 1 1 237 237 VAL CG1 C 13 0.022 0.003 . . . . . . . . . . . . . . . . . . . . . . . 27465 1 stop_ save_