data_17361 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Conformation of Bacteriorhodopsin Loops in Purple Membranes resolved by Solid-state MAS-NMR ; _BMRB_accession_number 17361 _BMRB_flat_file_name bmr17361.str _Entry_type original _Submission_date 2010-12-14 _Accession_date 2010-12-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Higman Victoria A. . 2 Varga Krisztina . . 3 Aslimovska Lubica . . 4 Judge Peter J. . 5 Sperling Lindsay J. . 6 Rienstra Chad M. . 7 Watts Anthony . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 204 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-28 update BMRB 'update entry citation' 2012-03-12 update BMRB 'update entry citation' 2011-08-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The conformation of bacteriorhodopsin loops in purple membranes resolved by solid-state MAS NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21770003 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Higman Victoria A. . 2 Varga Krisztina . . 3 Aslimovska Lubica . . 4 Judge Peter J. . 5 Sperling Lindsay J. . 6 Rienstra Chad M. . 7 Watts Anthony . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 50 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8432 _Page_last 8435 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name bR/PM _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label bR $bR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'bacteriorhodopsin in purple membranes' save_ ######################## # Monomeric polymers # ######################## save_bR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 249 _Mol_residue_sequence ; QAQITGRPEWIWLALGTALM GLGTLYFLVKGMGVSDPDAK KFYAITTLVPAIAFTMYLSM LLGYGLTMVPFGGEQNPIYW ARYADWLFTTPLLLLDLALL VDADQGTILALVGADGIMIG TGLVGALTKVYSYRFVWWAI STAAMLYILYVLFFGFTSKA ESMRPEVASTFKVLRNVTVV LWSAYPVVWLIGSEGAGIVP LNIETLLFMVLDVSAKVGFG LILLRSRAIFGEAEAPEPSA GDGAAATSD ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 ALA 3 GLN 4 ILE 5 THR 6 GLY 7 ARG 8 PRO 9 GLU 10 TRP 11 ILE 12 TRP 13 LEU 14 ALA 15 LEU 16 GLY 17 THR 18 ALA 19 LEU 20 MET 21 GLY 22 LEU 23 GLY 24 THR 25 LEU 26 TYR 27 PHE 28 LEU 29 VAL 30 LYS 31 GLY 32 MET 33 GLY 34 VAL 35 SER 36 ASP 37 PRO 38 ASP 39 ALA 40 LYS 41 LYS 42 PHE 43 TYR 44 ALA 45 ILE 46 THR 47 THR 48 LEU 49 VAL 50 PRO 51 ALA 52 ILE 53 ALA 54 PHE 55 THR 56 MET 57 TYR 58 LEU 59 SER 60 MET 61 LEU 62 LEU 63 GLY 64 TYR 65 GLY 66 LEU 67 THR 68 MET 69 VAL 70 PRO 71 PHE 72 GLY 73 GLY 74 GLU 75 GLN 76 ASN 77 PRO 78 ILE 79 TYR 80 TRP 81 ALA 82 ARG 83 TYR 84 ALA 85 ASP 86 TRP 87 LEU 88 PHE 89 THR 90 THR 91 PRO 92 LEU 93 LEU 94 LEU 95 LEU 96 ASP 97 LEU 98 ALA 99 LEU 100 LEU 101 VAL 102 ASP 103 ALA 104 ASP 105 GLN 106 GLY 107 THR 108 ILE 109 LEU 110 ALA 111 LEU 112 VAL 113 GLY 114 ALA 115 ASP 116 GLY 117 ILE 118 MET 119 ILE 120 GLY 121 THR 122 GLY 123 LEU 124 VAL 125 GLY 126 ALA 127 LEU 128 THR 129 LYS 130 VAL 131 TYR 132 SER 133 TYR 134 ARG 135 PHE 136 VAL 137 TRP 138 TRP 139 ALA 140 ILE 141 SER 142 THR 143 ALA 144 ALA 145 MET 146 LEU 147 TYR 148 ILE 149 LEU 150 TYR 151 VAL 152 LEU 153 PHE 154 PHE 155 GLY 156 PHE 157 THR 158 SER 159 LYS 160 ALA 161 GLU 162 SER 163 MET 164 ARG 165 PRO 166 GLU 167 VAL 168 ALA 169 SER 170 THR 171 PHE 172 LYS 173 VAL 174 LEU 175 ARG 176 ASN 177 VAL 178 THR 179 VAL 180 VAL 181 LEU 182 TRP 183 SER 184 ALA 185 TYR 186 PRO 187 VAL 188 VAL 189 TRP 190 LEU 191 ILE 192 GLY 193 SER 194 GLU 195 GLY 196 ALA 197 GLY 198 ILE 199 VAL 200 PRO 201 LEU 202 ASN 203 ILE 204 GLU 205 THR 206 LEU 207 LEU 208 PHE 209 MET 210 VAL 211 LEU 212 ASP 213 VAL 214 SER 215 ALA 216 LYS 217 VAL 218 GLY 219 PHE 220 GLY 221 LEU 222 ILE 223 LEU 224 LEU 225 ARG 226 SER 227 ARG 228 ALA 229 ILE 230 PHE 231 GLY 232 GLU 233 ALA 234 GLU 235 ALA 236 PRO 237 GLU 238 PRO 239 SER 240 ALA 241 GLY 242 ASP 243 GLY 244 ALA 245 ALA 246 ALA 247 THR 248 SER 249 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1AP9 "X-Ray Structure Of Bacteriorhodopsin From Microcrystals Grown In Lipidic Cubic Phases" 99.60 248 100.00 100.00 1.43e-171 PDB 1AT9 "Structure Of Bacteriorhodopsin At 3.0 Angstrom Determined By Electron Crystallography" 99.20 248 100.00 100.00 1.38e-170 PDB 1BM1 "Crystal Structure Of Bacteriorhodopsin In The Light-adapted State" 99.20 248 100.00 100.00 1.38e-170 PDB 1BRD "Model For The Structure Of Bacteriorhodopsin Based On High-R Electron Cryo-Microscopy" 99.20 248 100.00 100.00 1.38e-170 PDB 1BRR "X-Ray Structure Of The Bacteriorhodopsin TrimerLIPID COMPLEX" 99.20 247 99.60 99.60 4.52e-168 PDB 1BRX "BacteriorhodopsinLIPID COMPLEX" 99.20 248 100.00 100.00 1.38e-170 PDB 1C3W "BacteriorhodopsinLIPID COMPLEX AT 1.55 A RESOLUTION" 91.16 222 97.80 97.80 8.85e-149 PDB 1C8R "Bacteriorhodopsin D96n Br State At 2.0 A Resolution" 100.00 249 99.60 100.00 7.45e-172 PDB 1CWQ "M Intermediate Structure Of The Wild Type Bacteriorhodopsin In Combination With The Ground State Structure" 99.60 248 99.60 99.60 4.71e-169 PDB 1DZE "Structure Of The M Intermediate Of Bacteriorhodopsin Trapped At 100k" 99.60 248 100.00 100.00 1.43e-171 PDB 1E0P "L Intermediate Of Bacteriorhodopsin" 91.57 228 100.00 100.00 4.11e-156 PDB 1F4Z "Bacteriorhodopsin-M Photointermediate State Of The E204q Mutant At 1.8 Angstrom Resolution" 91.16 227 99.56 100.00 1.07e-154 PDB 1F50 "Bacteriorhodopsin-br State Of The E204q Mutant At 1.7 Angstrom Resolution" 91.16 227 99.56 100.00 1.07e-154 PDB 1FBB "Crystal Structure Of Native Conformation Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 1FBK "Crystal Structure Of Cytoplasmically Open Conformation Of Bacteriorhodopsin" 99.60 248 98.79 98.79 1.23e-168 PDB 1IW6 "Crystal Structure Of The Ground State Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 1IW9 "Crystal Structure Of The M Intermediate Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 1IXF "Crystal Structure Of The K Intermediate Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 1JV6 "Bacteriorhodopsin D85sF219L DOUBLE MUTANT AT 2.00 ANGSTROM Resolution" 100.00 249 99.20 99.20 1.12e-170 PDB 1JV7 "Bacteriorhodopsin O-like Intermediate State Of The D85s Mutant At 2.25 Angstrom Resolution" 100.00 249 99.60 99.60 1.45e-171 PDB 1KG8 "X-Ray Structure Of An Early-M Intermediate Of Bacteriorhodopsin" 92.77 231 100.00 100.00 1.71e-158 PDB 1KG9 'Structure Of A "mock-Trapped" Early-M Intermediate Of Bacteriorhosopsin' 92.77 231 100.00 100.00 1.71e-158 PDB 1KGB "Structure Of Ground-State Bacteriorhodopsin" 92.77 231 100.00 100.00 1.71e-158 PDB 1KME "Crystal Structure Of Bacteriorhodopsin Crystallized From Bicelles" 92.77 231 100.00 100.00 1.71e-158 PDB 1L0M "Solution Structure Of Bacteriorhodopsin" 85.14 212 100.00 100.00 2.91e-144 PDB 1M0K "Bacteriorhodopsin K Intermediate At 1.43 A Resolution" 100.00 262 100.00 100.00 1.07e-172 PDB 1M0L "BacteriorhodopsinLIPID COMPLEX AT 1.47 A RESOLUTION" 100.00 262 100.00 100.00 1.07e-172 PDB 1M0M "Bacteriorhodopsin M1 Intermediate At 1.43 A Resolution" 100.00 262 100.00 100.00 1.07e-172 PDB 1MGY "Structure Of The D85s Mutant Of Bacteriorhodopsin With Bromide Bound" 100.00 249 99.60 99.60 1.45e-171 PDB 1O0A "Bacteriorhodopsin L Intermediate At 1.62 A Resolution" 100.00 249 100.00 100.00 1.61e-172 PDB 1P8H "Bacteriorhodopsin M1 Intermediate Produced At Room Temperature" 100.00 249 100.00 100.00 1.61e-172 PDB 1P8I "F219l Bacteriorhodopsin Mutant" 100.00 249 99.60 99.60 1.47e-171 PDB 1P8U "Bacteriorhodopsin N' Intermediate At 1.62 A Resolution" 100.00 249 99.60 99.60 6.82e-172 PDB 1PXR "Structure Of Pro50ala Mutant Of Bacteriorhodopsin" 100.00 249 99.60 99.60 1.71e-171 PDB 1PXS "Structure Of Met56ala Mutant Of Bacteriorhodopsin" 100.00 249 99.60 99.60 1.55e-171 PDB 1PY6 "Bacteriorhodopsin Crystallized From Bicells" 100.00 249 100.00 100.00 1.61e-172 PDB 1Q5I "Crystal Structure Of Bacteriorhodopsin Mutant P186a Crystallized From Bicelles" 100.00 249 99.60 99.60 1.71e-171 PDB 1Q5J "Crystal Structure Of Bacteriorhodopsin Mutant P91a Crystallized From Bicelles" 100.00 249 99.60 99.60 1.71e-171 PDB 1QHJ "X-Ray Structure Of Bacteriorhodopsin Grown In Lipidic Cubic Phases" 99.60 248 100.00 100.00 1.43e-171 PDB 1QKO "High Resolution X-Ray Structure Of An Early Intermediate In The Bacteriorhodopsin Photocycle" 99.60 248 100.00 100.00 1.43e-171 PDB 1QKP "High Resolution X-Ray Structure Of An Early Intermediate In The Bacteriorhodopsin Photocycle" 99.60 248 100.00 100.00 1.43e-171 PDB 1QM8 "Structure Of Bacteriorhodopsin At 100 K" 99.60 248 100.00 100.00 1.43e-171 PDB 1R2N "Nmr Structure Of The All-trans Retinal In Dark-adapted Bacteriorhodopsin" 100.00 249 100.00 100.00 1.61e-172 PDB 1R84 "Nmr Structure Of The 13-cis-15-syn Retinal In Dark_adapted Bacteriorhodopsin" 93.17 232 100.00 100.00 2.17e-159 PDB 1S51 "Thr24ser Bacteriorhodopsin" 91.16 227 99.56 100.00 1.05e-154 PDB 1S52 "Thr24val Bacteriorhodopsin" 91.16 227 99.56 99.56 2.37e-154 PDB 1S53 "Thr46ser Bacteriorhodopsin" 91.16 227 99.56 100.00 1.05e-154 PDB 1S54 "Thr24ala Bacteriorhodopsin" 91.16 227 99.56 99.56 2.24e-154 PDB 1S8J "Nitrate-Bound D85s Mutant Of Bacteriorhodopsin" 100.00 249 99.60 99.60 1.45e-171 PDB 1S8L "Anion-Free Form Of The D85s Mutant Of Bacteriorhodopsin From Crystals Grown In The Presence Of Halide" 100.00 249 99.60 99.60 1.45e-171 PDB 1TN0 "Structure Of Bacterorhodopsin Mutant A51p" 100.00 249 99.60 99.60 1.26e-171 PDB 1TN5 "Structure Of Bacterorhodopsin Mutant K41p" 100.00 249 99.60 99.60 2.48e-171 PDB 1UCQ "Crystal Structure Of The L Intermediate Of Bacteriorhodopsin" 100.00 249 100.00 100.00 1.61e-172 PDB 1VJM "Deformation Of Helix C In The Low-Temperature L-Intermediate Of Bacteriorhodopsin" 100.00 249 100.00 100.00 1.61e-172 PDB 1X0I "Crystal Structure Of The Acid Blue Form Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 1X0K "Crystal Structure Of Bacteriorhodopsin At Ph 10" 99.60 248 100.00 100.00 1.43e-171 PDB 1X0S "Crystal Structure Of The 13-Cis Isomer Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 1XJI "Bacteriorhodopsin Crystallized In Bicelles At Room Temperature" 99.20 247 100.00 100.00 1.33e-170 PDB 2AT9 "Structure Of Bacteriorhodopsin At 3.0 Angstrom By Electron Crystallography" 99.20 248 100.00 100.00 1.38e-170 PDB 2BRD "Crystal Structure Of Bacteriorhodopsin In Purple Membrane" 99.20 248 100.00 100.00 1.38e-170 PDB 2I1X "BacteriorhodopsinLIPID COMPLEX, D96A MUTANT" 100.00 249 99.60 99.60 2.20e-171 PDB 2I20 "BacteriorhodopsinLIPID COMPLEX, M STATE OF D96A MUTANT" 100.00 249 99.60 99.60 2.20e-171 PDB 2I21 "BacteriorhodopsinLIPID COMPLEX, T46V MUTANT" 100.00 249 99.60 99.60 8.97e-172 PDB 2NTU "Bacteriorhodopsin, Wild Type, Before Illumination" 100.00 249 100.00 100.00 1.61e-172 PDB 2NTW "Bacteriorhodopsin, Wild Type, After Illumination To Produce The L Intermediate" 100.00 249 100.00 100.00 1.61e-172 PDB 2WJK "Bacteriorhodopsin Mutant E204d" 100.00 249 99.60 100.00 8.77e-172 PDB 2WJL "Bacteriorhodopsin Mutant E194d" 100.00 249 99.60 100.00 8.77e-172 PDB 2ZFE "Crystal Structure Of Bacteriorhodopsin-Xenon Complex" 100.00 262 100.00 100.00 1.07e-172 PDB 2ZZL "Structure Of Bacteriorhodopsin's M Intermediate At Ph 7" 100.00 262 100.00 100.00 1.07e-172 PDB 3COC "Crystal Structure Of D115a Mutant Of Bacteriorhodopsin" 100.00 249 99.60 99.60 2.20e-171 PDB 3COD "Crystal Structure Of T90aD115A MUTANT OF BACTERIORHODOPSIN" 100.00 249 99.20 99.20 1.09e-170 PDB 3HAN "Crystal Structure Of Bacteriorhodopsin Mutant V49a Crystallized From Bicelles" 100.00 249 99.60 99.60 6.82e-172 PDB 3HAO "Crystal Structure Of Bacteriorhodopsin Mutant L94a Crystallized From Bicelles" 100.00 249 99.60 99.60 6.75e-172 PDB 3HAP "Crystal Structure Of Bacteriorhodopsin Mutant L111a Crystallized From Bicelles" 100.00 249 99.60 99.60 6.75e-172 PDB 3HAQ "Crystal Structure Of Bacteriorhodopsin Mutant I148a Crystallized From Bicelles" 100.00 249 99.60 99.60 1.10e-171 PDB 3HAR "Crystal Structure Of Bacteriorhodopsin Mutant I148v Crystallized From Bicelles" 100.00 249 99.60 100.00 2.78e-172 PDB 3HAS "Crystal Structure Of Bacteriorhodopsin Mutant L152a Crystallized From Bicelles" 100.00 249 99.60 99.60 6.75e-172 PDB 3MBV "Structure Of Bacterirhodopsin Crystallized In Betta-Xyloc(16+4) Meso Phase" 99.60 248 100.00 100.00 1.43e-171 PDB 3NS0 "X-Ray Structure Of Bacteriorhodopsin" 99.60 248 100.00 100.00 1.43e-171 PDB 3NSB "Structure Of Bacteriorhodopsin Ground State Before And After X-Ray Modification" 99.60 248 100.00 100.00 1.43e-171 PDB 3T45 "Crystal Structure Of Bacteriorhodopsin Mutant A215t, A Phototaxis Signaling Mutant At 3.0 A Resolution" 90.36 225 99.56 99.56 4.46e-153 PDB 3UTV "Crystal Structure Of Bacteriorhodopsin Mutant Y57f" 100.00 249 99.60 100.00 5.48e-172 PDB 3UTW "Crystal Structure Of Bacteriorhodopsin Mutant P50a/y57f" 100.00 249 99.20 99.60 6.15e-171 PDB 3UTX "Crystal Structure Of Bacteriorhodopsin Mutant T46a" 100.00 249 99.60 99.60 7.36e-172 PDB 3UTY "Crystal Structure Of Bacteriorhodopsin Mutant P50a/t46a" 100.00 249 99.20 99.20 9.84e-171 PDB 3VHZ "Crystal Structure Of The Trans Isomer Of The L93a Mutant Of Bacteriorhodopsin" 100.00 262 99.60 99.60 1.04e-171 PDB 3VI0 "Crystal Structure Of The O Intermediate Of The L93a Mutant Of Bacteriorhodopsin" 100.00 262 99.60 99.60 1.04e-171 PDB 4FPD "Deprotonation Of D96 In Bacteriorhodopsin Opens The Proton Uptake Pathway" 100.00 262 98.80 98.80 9.77e-170 PDB 4HWL "Crystal Structure Analysis Of The Bacteriorhodopsin In Facial Amphiphile-7 Dmpc Bicelle" 100.00 262 100.00 100.00 1.07e-172 PDB 4HYX "Crystal Structure Analysis Of The Bacteriorhodopsin In Facial Amphiphile-4 Dmpc Bicelle" 100.00 262 100.00 100.00 1.07e-172 PDB 4MD1 "Orange Species Of Bacteriorhodopsin From Halobacterium Salinarum" 99.60 248 100.00 100.00 1.43e-171 PDB 4MD2 "Ground State Of Bacteriorhodopsin From Halobacterium Salinarum" 99.60 248 100.00 100.00 1.43e-171 PDB 4X31 "Room Temperature Structure Of Bacteriorhodopsin From Lipidic Cubic Phase Obtained With Serial Millisecond Crystallography Using" 91.97 229 100.00 100.00 9.52e-157 PDB 4X32 "Bacteriorhodopsin Ground State Structure Collected In Cryo Conditions From Crystals Obtained In Lcp With Peg As A Precipitant" 91.57 228 100.00 100.00 4.11e-156 PDB 4XXJ "Crystal Structure Of Escherichia Coli-expressed Halobacterium Salinarum Bacteriorhodopsin In The Trimeric Form" 100.00 269 99.60 99.60 4.31e-172 PDB 5A44 "Structure Of Bacteriorhodopsin Obtained From 20um Crystals By Multi Crystal Data Collection" 99.60 248 100.00 100.00 1.43e-171 PDB 5A45 "Structure Of Bacteriorhodopsin Obtained From 5um Crystals By Multi Crystal Data Collection" 99.60 248 100.00 100.00 1.43e-171 EMBL CAA23744 "unnamed protein product [Halobacterium salinarum]" 100.00 262 100.00 100.00 1.07e-172 EMBL CAA49762 "bacterioopsin [synthetic construct]" 100.00 259 99.60 100.00 2.37e-171 EMBL CAA49774 "bacterio-opsin [Halobacterium sp. GRB]" 100.00 262 100.00 100.00 1.07e-172 EMBL CAP14056 "bacteriorhodopsin [Halobacterium salinarum R1]" 100.00 262 100.00 100.00 1.07e-172 GB AAA72184 "bacteriorhodopsin [synthetic construct]" 99.60 249 100.00 100.00 1.48e-171 GB AAA72504 "bacteriorhodopsin [Halobacterium salinarum]" 100.00 262 100.00 100.00 1.07e-172 GB AAA72603 "bacteriorhodopsin [synthetic construct]" 99.60 249 100.00 100.00 1.48e-171 GB AAG19772 "bacteriorhodopsin [Halobacterium sp. NRC-1]" 100.00 262 100.00 100.00 1.07e-172 PRF 0501217A bacteriorhodopsin 99.60 247 97.18 98.79 7.04e-165 PRF 0712242A "bacteriorhodopsin precursor" 100.00 262 99.60 99.60 2.03e-171 REF WP_049892510 "rhodopsin [Halobacterium salinarum]" 92.37 230 100.00 100.00 1.26e-157 SP P02945 "RecName: Full=Bacteriorhodopsin; Short=BR; AltName: Full=Bacterioopsin; Short=BO; Flags: Precursor" 100.00 262 100.00 100.00 1.07e-172 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $bR 'Halobacterium salinarum' 2242 Archaea . Halobacterium salinarum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $bR 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type membrane _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $bR 18 mg '[U-100% 13C; U-100% 15N]' 'sodium citrate' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' 'purple membrane lipids' 6 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.1.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_Spinsight _Saveframe_category software _Name Spinsight _Version . loop_ _Vendor _Address _Electronic_address Chemagnetics/Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Infinity Plus' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Infinity Plus' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name DARR _Sample_label $sample_1 save_ save_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name NCACX _Sample_label $sample_1 save_ save_NCOCX_3 _Saveframe_category NMR_applied_experiment _Experiment_name NCOCX _Sample_label $sample_1 save_ save_CANCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name CANCO _Sample_label $sample_1 save_ save_CANCOCX_5 _Saveframe_category NMR_applied_experiment _Experiment_name CANCOCX _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 5 K pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.2 . mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 263 5 K pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.2 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label adamantane C 13 'methylene carbons' ppm 40.48 external direct . . . 1.0 $entry_citation $entry_citation adamantane N 15 'methylene carbons' ppm 40.48 external indirect . . . 0.402979946 $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DARR NCACX NCOCX CANCO CANCOCX stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name bR _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 19 19 LEU C C 179.667 0.029 1 2 19 19 LEU CA C 58.510 0.000 1 3 19 19 LEU CB C 42.084 0.014 1 4 19 19 LEU CG C 27.379 0.000 1 5 19 19 LEU CD1 C 22.755 0.000 2 6 19 19 LEU CD2 C 26.430 0.000 2 7 20 20 MET C C 180.804 0.059 1 8 20 20 MET CA C 57.400 0.138 1 9 20 20 MET CB C 34.211 0.054 1 10 20 20 MET CG C 30.656 0.083 1 11 20 20 MET N N 115.577 0.101 1 12 21 21 GLY C C 173.946 0.000 1 13 21 21 GLY CA C 47.925 0.044 1 14 21 21 GLY N N 109.977 0.138 1 15 34 34 VAL C C 175.438 0.047 1 16 34 34 VAL CA C 63.121 0.036 1 17 34 34 VAL CB C 32.176 0.081 1 18 34 34 VAL CG1 C 21.796 0.023 2 19 34 34 VAL CG2 C 22.018 0.000 2 20 34 34 VAL N N 122.009 0.034 1 21 35 35 SER C C 174.813 0.063 1 22 35 35 SER CA C 57.936 0.025 1 23 35 35 SER CB C 64.901 0.032 1 24 35 35 SER N N 120.905 0.147 1 25 36 36 ASP C C 174.789 0.200 1 26 36 36 ASP CA C 52.546 0.068 1 27 36 36 ASP CB C 43.577 0.082 1 28 36 36 ASP CG C 179.410 0.017 1 29 36 36 ASP N N 126.512 0.085 1 30 37 37 PRO C C 179.593 0.098 1 31 37 37 PRO CA C 65.393 0.081 1 32 37 37 PRO CB C 32.285 0.052 1 33 37 37 PRO CG C 27.795 0.039 1 34 37 37 PRO CD C 51.219 0.026 1 35 37 37 PRO N N 139.092 0.196 1 36 67 67 THR C C 176.629 0.101 1 37 67 67 THR CA C 66.113 0.058 1 38 67 67 THR CB C 68.444 0.028 1 39 67 67 THR CG2 C 23.516 0.026 1 40 67 67 THR N N 110.547 0.027 1 41 68 68 MET C C 176.675 0.139 1 42 68 68 MET CA C 52.738 0.039 1 43 68 68 MET CB C 33.124 0.036 1 44 68 68 MET CG C 32.348 0.044 1 45 68 68 MET CE C 17.375 0.005 1 46 68 68 MET N N 121.788 0.196 1 47 69 69 VAL C C 174.691 0.034 1 48 69 69 VAL CA C 58.713 0.062 1 49 69 69 VAL CB C 35.985 0.005 1 50 69 69 VAL CG1 C 22.693 0.050 2 51 69 69 VAL CG2 C 21.062 0.025 2 52 69 69 VAL N N 126.001 0.095 1 53 70 70 PRO C C 176.885 0.076 1 54 70 70 PRO CA C 61.666 0.041 1 55 70 70 PRO CB C 31.471 0.052 1 56 70 70 PRO CG C 27.138 0.041 1 57 70 70 PRO CD C 51.303 0.078 1 58 70 70 PRO N N 143.503 0.104 1 59 71 71 PHE C C 177.574 0.133 1 60 71 71 PHE CA C 58.928 0.078 1 61 71 71 PHE CB C 40.305 0.045 1 62 71 71 PHE N N 114.767 0.127 1 63 72 72 GLY C C 175.199 0.097 1 64 72 72 GLY CA C 46.464 0.128 1 65 72 72 GLY N N 110.164 0.185 1 66 73 73 GLY C C 173.614 0.086 1 67 73 73 GLY CA C 45.001 0.153 1 68 73 73 GLY N N 106.204 0.185 1 69 74 74 GLU C C 174.853 0.104 1 70 74 74 GLU CA C 53.703 0.104 1 71 74 74 GLU CB C 33.101 0.036 1 72 74 74 GLU N N 118.139 0.036 1 73 75 75 GLN C C 175.096 0.077 1 74 75 75 GLN CA C 55.296 0.061 1 75 75 75 GLN CB C 29.046 0.163 1 76 75 75 GLN CG C 33.014 0.070 1 77 75 75 GLN N N 119.249 0.101 1 78 76 76 ASN C C 172.439 0.062 1 79 76 76 ASN CA C 51.393 0.024 1 80 76 76 ASN CB C 41.051 0.033 1 81 76 76 ASN CG C 175.304 0.029 1 82 76 76 ASN N N 122.741 0.130 1 83 77 77 PRO C C 175.799 0.083 1 84 77 77 PRO CA C 62.420 0.025 1 85 77 77 PRO CB C 32.006 0.058 1 86 77 77 PRO CG C 28.031 0.056 1 87 77 77 PRO CD C 50.850 0.126 1 88 77 77 PRO N N 137.630 0.103 1 89 78 78 ILE C C 176.422 0.032 1 90 78 78 ILE CA C 56.870 0.121 1 91 78 78 ILE CB C 38.640 0.078 1 92 78 78 ILE CG1 C 25.613 0.046 1 93 78 78 ILE CG2 C 15.958 0.040 1 94 78 78 ILE CD1 C 10.506 0.028 1 95 78 78 ILE N N 126.041 0.143 1 96 79 79 TYR C C 176.539 0.072 1 97 79 79 TYR CA C 58.356 0.064 1 98 79 79 TYR CB C 37.603 0.004 1 99 79 79 TYR N N 128.222 0.105 1 100 116 116 GLY C C 176.323 0.083 1 101 116 116 GLY CA C 47.719 0.089 1 102 116 116 GLY N N 107.717 0.126 1 103 117 117 ILE C C 178.731 0.038 1 104 117 117 ILE CA C 65.845 0.083 1 105 117 117 ILE CB C 37.426 0.105 1 106 117 117 ILE CG1 C 29.849 0.014 1 107 117 117 ILE CG2 C 16.877 0.064 1 108 117 117 ILE CD1 C 13.601 0.072 1 109 117 117 ILE N N 121.341 0.140 1 110 118 118 MET C C 178.682 0.026 1 111 118 118 MET CA C 59.215 0.066 1 112 118 118 MET CB C 34.179 0.074 1 113 118 118 MET CG C 29.922 0.016 1 114 118 118 MET N N 124.788 0.114 1 115 119 119 ILE C C 178.153 0.019 1 116 119 119 ILE CA C 61.752 0.035 1 117 119 119 ILE CB C 34.206 0.070 1 118 119 119 ILE CG1 C 25.841 0.057 1 119 119 119 ILE CG2 C 19.773 0.038 1 120 119 119 ILE CD1 C 9.821 0.034 1 121 119 119 ILE N N 117.783 0.054 1 122 120 120 GLY C C 175.178 0.073 1 123 120 120 GLY CA C 47.855 0.068 1 124 120 120 GLY N N 107.897 0.055 1 125 121 121 THR C C 177.715 0.072 1 126 121 121 THR CA C 65.643 0.077 1 127 121 121 THR CB C 68.843 0.124 1 128 121 121 THR N N 109.662 0.144 1 129 122 122 GLY C C 174.036 0.057 1 130 122 122 GLY CA C 47.913 0.064 1 131 122 122 GLY N N 111.526 0.144 1 132 129 129 LYS C C 175.602 0.021 1 133 129 129 LYS CA C 58.069 0.103 1 134 129 129 LYS CB C 33.918 0.041 1 135 129 129 LYS CG C 25.815 0.005 1 136 129 129 LYS CD C 29.942 0.055 1 137 129 129 LYS CE C 42.265 0.000 1 138 129 129 LYS N N 125.478 0.052 1 139 130 130 VAL C C 176.690 0.086 1 140 130 130 VAL CA C 61.415 0.094 1 141 130 130 VAL CB C 33.243 0.055 1 142 130 130 VAL CG2 C 20.114 0.057 1 143 130 130 VAL N N 119.376 0.152 1 144 131 131 TYR C C 176.891 0.093 1 145 131 131 TYR CA C 62.388 0.126 1 146 131 131 TYR CB C 38.948 0.075 1 147 131 131 TYR N N 129.029 0.091 1 148 132 132 SER C C 176.452 0.063 1 149 132 132 SER CA C 62.385 0.105 1 150 132 132 SER CB C 62.956 0.044 1 151 132 132 SER N N 110.521 0.107 1 152 156 156 PHE C C 177.923 0.079 1 153 156 156 PHE CA C 58.935 0.117 1 154 156 156 PHE CB C 42.436 0.113 1 155 156 156 PHE N N 107.817 0.131 1 156 157 157 THR C C 177.771 0.040 1 157 157 157 THR CA C 65.718 0.053 1 158 157 157 THR CB C 69.733 0.084 1 159 157 157 THR CG2 C 24.699 0.095 1 160 157 157 THR N N 109.237 0.097 1 161 158 158 SER CA C 58.264 0.134 1 162 158 158 SER CB C 64.270 0.027 1 163 158 158 SER N N 112.663 0.173 1 164 167 167 VAL C C 176.838 0.055 1 165 167 167 VAL CA C 66.006 0.120 1 166 167 167 VAL CB C 31.531 0.045 1 167 167 167 VAL CG1 C 21.740 0.048 2 168 167 167 VAL CG2 C 23.092 0.012 2 169 167 167 VAL N N 120.878 0.058 1 170 168 168 ALA C C 180.199 0.057 1 171 168 168 ALA CA C 56.232 0.091 1 172 168 168 ALA CB C 18.530 0.011 1 173 168 168 ALA N N 121.818 0.127 1 174 169 169 SER C C 177.299 0.037 1 175 169 169 SER CA C 61.545 0.094 1 176 169 169 SER CB C 62.724 0.054 1 177 169 169 SER N N 111.415 0.115 1 178 170 170 THR C C 175.394 0.001 1 179 170 170 THR CA C 66.897 0.025 1 180 170 170 THR CB C 67.974 0.065 1 181 170 170 THR CG2 C 22.070 0.000 1 182 170 170 THR N N 119.214 0.063 1 183 189 189 TRP C C 177.596 0.034 1 184 189 189 TRP CA C 61.914 0.058 1 185 189 189 TRP CB C 33.713 0.006 1 186 189 189 TRP N N 118.020 0.003 1 187 190 190 LEU C C 178.686 0.034 1 188 190 190 LEU CA C 58.738 0.076 1 189 190 190 LEU CB C 43.055 0.019 1 190 190 190 LEU CG C 26.330 0.053 1 191 190 190 LEU CD1 C 25.237 0.007 2 192 190 190 LEU CD2 C 23.192 0.043 2 193 190 190 LEU N N 113.408 0.055 1 194 191 191 ILE C C 176.113 0.070 1 195 191 191 ILE CA C 62.010 0.088 1 196 191 191 ILE CB C 38.498 0.048 1 197 191 191 ILE CG1 C 24.443 0.073 1 198 191 191 ILE CG2 C 17.240 0.031 1 199 191 191 ILE CD1 C 14.127 0.019 1 200 191 191 ILE N N 107.020 0.102 1 201 192 192 GLY C C 175.083 0.048 1 202 192 192 GLY CA C 43.521 0.124 1 203 192 192 GLY N N 113.426 0.136 1 204 193 193 SER CA C 61.829 0.045 1 205 193 193 SER CB C 63.802 0.010 1 206 193 193 SER N N 117.253 0.165 1 207 194 194 GLU C C 174.676 0.051 1 208 194 194 GLU CA C 58.500 0.021 1 209 195 195 GLY C C 174.381 0.053 1 210 195 195 GLY CA C 44.623 0.155 1 211 195 195 GLY N N 106.547 0.102 1 212 196 196 ALA C C 178.703 0.056 1 213 196 196 ALA CA C 53.020 0.118 1 214 196 196 ALA CB C 20.328 0.033 1 215 196 196 ALA N N 129.655 0.102 1 216 197 197 GLY C C 175.249 0.073 1 217 197 197 GLY CA C 47.405 0.081 1 218 197 197 GLY N N 106.594 0.200 1 219 198 198 ILE C C 176.332 0.055 1 220 198 198 ILE CA C 62.753 0.091 1 221 198 198 ILE CB C 39.020 0.013 1 222 198 198 ILE CG1 C 28.162 0.056 1 223 198 198 ILE CG2 C 18.066 0.045 1 224 198 198 ILE CD1 C 13.924 0.036 1 225 198 198 ILE N N 118.780 0.106 1 226 203 203 ILE C C 177.634 0.095 1 227 203 203 ILE CA C 62.142 0.070 1 228 203 203 ILE CB C 36.451 0.067 1 229 203 203 ILE CG1 C 28.007 0.086 1 230 203 203 ILE CG2 C 17.355 0.053 1 231 203 203 ILE CD1 C 10.848 0.083 1 232 203 203 ILE N N 119.356 0.083 1 233 204 204 GLU C C 176.915 0.031 1 234 204 204 GLU CA C 59.482 0.070 1 235 204 204 GLU CB C 28.731 0.044 1 236 204 204 GLU CG C 33.963 0.058 1 237 204 204 GLU N N 121.594 0.063 1 238 205 205 THR C C 176.663 0.024 1 239 205 205 THR CA C 67.619 0.090 1 240 205 205 THR CB C 67.935 0.001 1 241 205 205 THR CG2 C 22.615 0.016 1 242 205 205 THR N N 113.841 0.125 1 243 206 206 LEU C C 177.148 0.073 1 244 206 206 LEU CA C 59.252 0.073 1 245 206 206 LEU CB C 39.870 0.092 1 246 206 206 LEU CG C 26.843 0.054 1 247 206 206 LEU CD1 C 22.359 0.027 2 248 206 206 LEU CD2 C 25.551 0.082 2 249 206 206 LEU N N 126.908 0.109 1 250 207 207 LEU CA C 58.376 0.048 1 251 207 207 LEU CB C 41.087 0.000 1 252 207 207 LEU CG C 26.465 0.000 1 253 207 207 LEU CD1 C 22.846 0.000 2 254 207 207 LEU CD2 C 25.743 0.000 2 255 207 207 LEU N N 118.121 0.026 1 stop_ save_