data_2580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific resonance assignment and secondary structure of (1-71) bacterioopsin ; _BMRB_accession_number 2580 _BMRB_flat_file_name bmr2580.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _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 Sobol A. G. . 2 Arseniev Alexander S. . 3 Abdulaeva Galina V. . 4 Musina Larisa Yu . 5 Bystrov Vladimir F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 382 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Sobol, A.G., Arseniev, Alexander S., Abdulaeva, Galina V., Musina, Larisa Yu., Bystrov, Vladimir F., "Sequence-specific resonance assignment and secondary structure of (1-71) bacterioopsin," J. Biomol. NMR 2, 161-171 (1992). ; _Citation_title ; Sequence-specific resonance assignment and secondary structure of (1-71) bacterioopsin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sobol A. G. . 2 Arseniev Alexander S. . 3 Abdulaeva Galina V. . 4 Musina Larisa Yu . 5 Bystrov Vladimir F. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 2 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 161 _Page_last 171 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_system_bacteriorhodopsin _Saveframe_category molecular_system _Mol_system_name bacteriorhodopsin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label bacteriorhodopsin $bacteriorhodopsin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bacteriorhodopsin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bacteriorhodopsin _Name_variant 'chymotryptic fragment C2' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; XAQITGRPEWIWLALGTALM GLGTLYFLVKGMGVSDPDAK KFYAITTLVPAIAFTMYLSM LLGYGLTMVPF ; loop_ _Residue_seq_code _Residue_label 1 X 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 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 BMRB 17361 bR 98.59 249 100.00 100.00 1.42e-38 PDB 1AP9 "X-Ray Structure Of Bacteriorhodopsin From Microcrystals Grown In Lipidic Cubic Phases" 98.59 248 100.00 100.00 1.28e-38 PDB 1AT9 "Structure Of Bacteriorhodopsin At 3.0 Angstrom Determined By Electron Crystallography" 98.59 248 100.00 100.00 1.33e-38 PDB 1BHA "Three-Dimensional Structure Of (1-71) Bacterioopsin Solubilized In Methanol-Chloroform And Sds Micelles Determined By 15n-1h He" 98.59 71 100.00 100.00 2.66e-40 PDB 1BHB "Three-Dimensional Structure Of (1-71) Bacterioopsin Solubilized In Methanol-Chloroform And Sds Micelles Determined By 15n-1h He" 98.59 71 100.00 100.00 2.66e-40 PDB 1BM1 "Crystal Structure Of Bacteriorhodopsin In The Light-adapted State" 98.59 248 100.00 100.00 1.33e-38 PDB 1BRD "Model For The Structure Of Bacteriorhodopsin Based On High-R Electron Cryo-Microscopy" 98.59 248 100.00 100.00 1.33e-38 PDB 1BRR "X-Ray Structure Of The Bacteriorhodopsin TrimerLIPID COMPLEX" 98.59 247 100.00 100.00 1.09e-38 PDB 1BRX "BacteriorhodopsinLIPID COMPLEX" 98.59 248 100.00 100.00 1.33e-38 PDB 1C3W "BacteriorhodopsinLIPID COMPLEX AT 1.55 A RESOLUTION" 94.37 222 100.00 100.00 1.83e-36 PDB 1C8R "Bacteriorhodopsin D96n Br State At 2.0 A Resolution" 98.59 249 100.00 100.00 1.31e-38 PDB 1C8S "Bacteriorhodopsin D96n Late M State Intermediate" 94.37 196 100.00 100.00 1.01e-36 PDB 1CWQ "M Intermediate Structure Of The Wild Type Bacteriorhodopsin In Combination With The Ground State Structure" 98.59 248 100.00 100.00 1.20e-38 PDB 1DZE "Structure Of The M Intermediate Of Bacteriorhodopsin Trapped At 100k" 98.59 248 100.00 100.00 1.28e-38 PDB 1E0P "L Intermediate Of Bacteriorhodopsin" 94.37 228 100.00 100.00 1.71e-36 PDB 1F4Z "Bacteriorhodopsin-M Photointermediate State Of The E204q Mutant At 1.8 Angstrom Resolution" 94.37 227 100.00 100.00 1.55e-36 PDB 1F50 "Bacteriorhodopsin-br State Of The E204q Mutant At 1.7 Angstrom Resolution" 94.37 227 100.00 100.00 1.55e-36 PDB 1FBB "Crystal Structure Of Native Conformation Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 1FBK "Crystal Structure Of Cytoplasmically Open Conformation Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.31e-38 PDB 1IW6 "Crystal Structure Of The Ground State Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 1IW9 "Crystal Structure Of The M Intermediate Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 1IXF "Crystal Structure Of The K Intermediate Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 1JV6 "Bacteriorhodopsin D85sF219L DOUBLE MUTANT AT 2.00 ANGSTROM Resolution" 98.59 249 100.00 100.00 1.10e-38 PDB 1JV7 "Bacteriorhodopsin O-like Intermediate State Of The D85s Mutant At 2.25 Angstrom Resolution" 98.59 249 100.00 100.00 1.27e-38 PDB 1KG8 "X-Ray Structure Of An Early-M Intermediate Of Bacteriorhodopsin" 98.59 231 100.00 100.00 9.54e-39 PDB 1KG9 'Structure Of A "mock-Trapped" Early-M Intermediate Of Bacteriorhosopsin' 98.59 231 100.00 100.00 9.54e-39 PDB 1KGB "Structure Of Ground-State Bacteriorhodopsin" 98.59 231 100.00 100.00 9.54e-39 PDB 1KME "Crystal Structure Of Bacteriorhodopsin Crystallized From Bicelles" 98.59 231 100.00 100.00 9.54e-39 PDB 1L0M "Solution Structure Of Bacteriorhodopsin" 91.55 212 100.00 100.00 3.21e-35 PDB 1M0K "Bacteriorhodopsin K Intermediate At 1.43 A Resolution" 98.59 262 100.00 100.00 1.55e-38 PDB 1M0L "BacteriorhodopsinLIPID COMPLEX AT 1.47 A RESOLUTION" 98.59 262 100.00 100.00 1.55e-38 PDB 1M0M "Bacteriorhodopsin M1 Intermediate At 1.43 A Resolution" 98.59 262 100.00 100.00 1.55e-38 PDB 1MGY "Structure Of The D85s Mutant Of Bacteriorhodopsin With Bromide Bound" 98.59 249 100.00 100.00 1.27e-38 PDB 1O0A "Bacteriorhodopsin L Intermediate At 1.62 A Resolution" 98.59 249 100.00 100.00 1.42e-38 PDB 1P8H "Bacteriorhodopsin M1 Intermediate Produced At Room Temperature" 98.59 249 100.00 100.00 1.42e-38 PDB 1P8I "F219l Bacteriorhodopsin Mutant" 98.59 249 100.00 100.00 1.23e-38 PDB 1P8U "Bacteriorhodopsin N' Intermediate At 1.62 A Resolution" 98.59 249 98.57 98.57 6.40e-38 PDB 1PXR "Structure Of Pro50ala Mutant Of Bacteriorhodopsin" 98.59 249 98.57 98.57 2.10e-37 PDB 1PXS "Structure Of Met56ala Mutant Of Bacteriorhodopsin" 98.59 249 98.57 98.57 1.25e-37 PDB 1PY6 "Bacteriorhodopsin Crystallized From Bicells" 98.59 249 100.00 100.00 1.42e-38 PDB 1Q5I "Crystal Structure Of Bacteriorhodopsin Mutant P186a Crystallized From Bicelles" 98.59 249 100.00 100.00 1.29e-38 PDB 1Q5J "Crystal Structure Of Bacteriorhodopsin Mutant P91a Crystallized From Bicelles" 98.59 249 100.00 100.00 1.29e-38 PDB 1QHJ "X-Ray Structure Of Bacteriorhodopsin Grown In Lipidic Cubic Phases" 98.59 248 100.00 100.00 1.28e-38 PDB 1QKO "High Resolution X-Ray Structure Of An Early Intermediate In The Bacteriorhodopsin Photocycle" 98.59 248 100.00 100.00 1.28e-38 PDB 1QKP "High Resolution X-Ray Structure Of An Early Intermediate In The Bacteriorhodopsin Photocycle" 98.59 248 100.00 100.00 1.28e-38 PDB 1QM8 "Structure Of Bacteriorhodopsin At 100 K" 98.59 248 100.00 100.00 1.28e-38 PDB 1R2N "Nmr Structure Of The All-trans Retinal In Dark-adapted Bacteriorhodopsin" 98.59 249 100.00 100.00 1.42e-38 PDB 1R84 "Nmr Structure Of The 13-cis-15-syn Retinal In Dark_adapted Bacteriorhodopsin" 98.59 232 100.00 100.00 8.60e-39 PDB 1S51 "Thr24ser Bacteriorhodopsin" 94.37 227 98.51 100.00 3.98e-36 PDB 1S52 "Thr24val Bacteriorhodopsin" 94.37 227 98.51 98.51 7.32e-36 PDB 1S53 "Thr46ser Bacteriorhodopsin" 94.37 227 98.51 100.00 3.98e-36 PDB 1S54 "Thr24ala Bacteriorhodopsin" 94.37 227 98.51 98.51 7.72e-36 PDB 1S8J "Nitrate-Bound D85s Mutant Of Bacteriorhodopsin" 98.59 249 100.00 100.00 1.27e-38 PDB 1S8L "Anion-Free Form Of The D85s Mutant Of Bacteriorhodopsin From Crystals Grown In The Presence Of Halide" 98.59 249 100.00 100.00 1.27e-38 PDB 1TN0 "Structure Of Bacterorhodopsin Mutant A51p" 98.59 249 98.57 98.57 1.06e-37 PDB 1TN5 "Structure Of Bacterorhodopsin Mutant K41p" 98.59 249 98.57 98.57 1.50e-37 PDB 1UCQ "Crystal Structure Of The L Intermediate Of Bacteriorhodopsin" 98.59 249 100.00 100.00 1.42e-38 PDB 1VJM "Deformation Of Helix C In The Low-Temperature L-Intermediate Of Bacteriorhodopsin" 98.59 249 100.00 100.00 1.42e-38 PDB 1X0I "Crystal Structure Of The Acid Blue Form Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 1X0K "Crystal Structure Of Bacteriorhodopsin At Ph 10" 98.59 248 100.00 100.00 1.28e-38 PDB 1X0S "Crystal Structure Of The 13-Cis Isomer Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 1XJI "Bacteriorhodopsin Crystallized In Bicelles At Room Temperature" 98.59 247 100.00 100.00 1.29e-38 PDB 2AT9 "Structure Of Bacteriorhodopsin At 3.0 Angstrom By Electron Crystallography" 98.59 248 100.00 100.00 1.33e-38 PDB 2BRD "Crystal Structure Of Bacteriorhodopsin In Purple Membrane" 98.59 248 100.00 100.00 1.33e-38 PDB 2I1X "BacteriorhodopsinLIPID COMPLEX, D96A MUTANT" 98.59 249 100.00 100.00 1.37e-38 PDB 2I20 "BacteriorhodopsinLIPID COMPLEX, M STATE OF D96A MUTANT" 98.59 249 100.00 100.00 1.37e-38 PDB 2I21 "BacteriorhodopsinLIPID COMPLEX, T46V MUTANT" 98.59 249 98.57 98.57 6.33e-38 PDB 2NTU "Bacteriorhodopsin, Wild Type, Before Illumination" 98.59 249 100.00 100.00 1.42e-38 PDB 2NTW "Bacteriorhodopsin, Wild Type, After Illumination To Produce The L Intermediate" 98.59 249 100.00 100.00 1.42e-38 PDB 2WJK "Bacteriorhodopsin Mutant E204d" 98.59 249 100.00 100.00 1.58e-38 PDB 2WJL "Bacteriorhodopsin Mutant E194d" 98.59 249 100.00 100.00 1.58e-38 PDB 2ZFE "Crystal Structure Of Bacteriorhodopsin-Xenon Complex" 98.59 262 100.00 100.00 1.55e-38 PDB 2ZZL "Structure Of Bacteriorhodopsin's M Intermediate At Ph 7" 98.59 262 100.00 100.00 1.55e-38 PDB 3COC "Crystal Structure Of D115a Mutant Of Bacteriorhodopsin" 98.59 249 100.00 100.00 1.37e-38 PDB 3COD "Crystal Structure Of T90aD115A MUTANT OF BACTERIORHODOPSIN" 98.59 249 100.00 100.00 1.34e-38 PDB 3HAN "Crystal Structure Of Bacteriorhodopsin Mutant V49a Crystallized From Bicelles" 98.59 249 98.57 98.57 6.40e-38 PDB 3HAO "Crystal Structure Of Bacteriorhodopsin Mutant L94a Crystallized From Bicelles" 98.59 249 100.00 100.00 1.48e-38 PDB 3HAP "Crystal Structure Of Bacteriorhodopsin Mutant L111a Crystallized From Bicelles" 98.59 249 100.00 100.00 1.48e-38 PDB 3HAQ "Crystal Structure Of Bacteriorhodopsin Mutant I148a Crystallized From Bicelles" 98.59 249 100.00 100.00 1.59e-38 PDB 3HAR "Crystal Structure Of Bacteriorhodopsin Mutant I148v Crystallized From Bicelles" 98.59 249 100.00 100.00 1.36e-38 PDB 3HAS "Crystal Structure Of Bacteriorhodopsin Mutant L152a Crystallized From Bicelles" 98.59 249 100.00 100.00 1.48e-38 PDB 3MBV "Structure Of Bacterirhodopsin Crystallized In Betta-Xyloc(16+4) Meso Phase" 98.59 248 100.00 100.00 1.28e-38 PDB 3NS0 "X-Ray Structure Of Bacteriorhodopsin" 98.59 248 100.00 100.00 1.28e-38 PDB 3NSB "Structure Of Bacteriorhodopsin Ground State Before And After X-Ray Modification" 98.59 248 100.00 100.00 1.28e-38 PDB 3T45 "Crystal Structure Of Bacteriorhodopsin Mutant A215t, A Phototaxis Signaling Mutant At 3.0 A Resolution" 91.55 225 100.00 100.00 4.12e-35 PDB 3UTV "Crystal Structure Of Bacteriorhodopsin Mutant Y57f" 98.59 249 98.57 100.00 4.85e-38 PDB 3UTW "Crystal Structure Of Bacteriorhodopsin Mutant P50a/y57f" 98.59 249 97.14 98.57 6.93e-37 PDB 3UTX "Crystal Structure Of Bacteriorhodopsin Mutant T46a" 98.59 249 98.57 98.57 6.82e-38 PDB 3UTY "Crystal Structure Of Bacteriorhodopsin Mutant P50a/t46a" 98.59 249 97.14 97.14 9.06e-37 PDB 3VHZ "Crystal Structure Of The Trans Isomer Of The L93a Mutant Of Bacteriorhodopsin" 98.59 262 100.00 100.00 1.54e-38 PDB 3VI0 "Crystal Structure Of The O Intermediate Of The L93a Mutant Of Bacteriorhodopsin" 98.59 262 100.00 100.00 1.54e-38 PDB 4FPD "Deprotonation Of D96 In Bacteriorhodopsin Opens The Proton Uptake Pathway" 98.59 262 100.00 100.00 1.67e-38 PDB 4HWL "Crystal Structure Analysis Of The Bacteriorhodopsin In Facial Amphiphile-7 Dmpc Bicelle" 98.59 262 100.00 100.00 1.55e-38 PDB 4HYX "Crystal Structure Analysis Of The Bacteriorhodopsin In Facial Amphiphile-4 Dmpc Bicelle" 98.59 262 100.00 100.00 1.55e-38 PDB 4MD1 "Orange Species Of Bacteriorhodopsin From Halobacterium Salinarum" 98.59 248 100.00 100.00 1.28e-38 PDB 4MD2 "Ground State Of Bacteriorhodopsin From Halobacterium Salinarum" 98.59 248 100.00 100.00 1.28e-38 PDB 4X31 "Room Temperature Structure Of Bacteriorhodopsin From Lipidic Cubic Phase Obtained With Serial Millisecond Crystallography Using" 94.37 229 100.00 100.00 1.81e-36 PDB 4X32 "Bacteriorhodopsin Ground State Structure Collected In Cryo Conditions From Crystals Obtained In Lcp With Peg As A Precipitant" 94.37 228 100.00 100.00 1.71e-36 PDB 4XXJ "Crystal Structure Of Escherichia Coli-expressed Halobacterium Salinarum Bacteriorhodopsin In The Trimeric Form" 98.59 269 100.00 100.00 1.62e-38 PDB 5A44 "Structure Of Bacteriorhodopsin Obtained From 20um Crystals By Multi Crystal Data Collection" 98.59 248 100.00 100.00 1.28e-38 PDB 5A45 "Structure Of Bacteriorhodopsin Obtained From 5um Crystals By Multi Crystal Data Collection" 98.59 248 100.00 100.00 1.28e-38 EMBL CAA23744 "unnamed protein product [Halobacterium salinarum]" 98.59 262 100.00 100.00 1.55e-38 EMBL CAA49762 "bacterioopsin [synthetic construct]" 98.59 259 100.00 100.00 3.03e-38 EMBL CAA49774 "bacterio-opsin [Halobacterium sp. GRB]" 98.59 262 100.00 100.00 1.55e-38 EMBL CAP14056 "bacteriorhodopsin [Halobacterium salinarum R1]" 98.59 262 100.00 100.00 1.55e-38 GB AAA72184 "bacteriorhodopsin [synthetic construct]" 98.59 249 100.00 100.00 1.34e-38 GB AAA72504 "bacteriorhodopsin [Halobacterium salinarum]" 98.59 262 100.00 100.00 1.55e-38 GB AAA72603 "bacteriorhodopsin [synthetic construct]" 98.59 249 100.00 100.00 1.34e-38 GB AAG19772 "bacteriorhodopsin [Halobacterium sp. NRC-1]" 98.59 262 100.00 100.00 1.55e-38 GB AER29833 "ChR2-EYFP-betabR [synthetic construct]" 98.59 906 100.00 100.00 1.56e-36 PRF 0501217A bacteriorhodopsin 98.59 247 100.00 100.00 1.00e-38 PRF 0502635B "bacteriorhodopsin N term fragment" 98.59 144 100.00 100.00 1.81e-39 PRF 0712242A "bacteriorhodopsin precursor" 98.59 262 100.00 100.00 1.47e-38 REF WP_049892510 "rhodopsin [Halobacterium salinarum]" 73.24 230 100.00 100.00 1.22e-24 SP P02945 "RecName: Full=Bacteriorhodopsin; Short=BR; AltName: Full=Bacterioopsin; Short=BO; Flags: Precursor" 98.59 262 100.00 100.00 1.55e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $bacteriorhodopsin . 2242 Bacteria . Halobacterium halobium R1M1 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 $bacteriorhodopsin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . na temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TMS H . . ppm 0 . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name bacteriorhodopsin _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 . 2 ALA H H 8.43 0.01 1 2 . 2 ALA HA H 4.4 0.01 1 3 . 2 ALA HB H 1.57 0.01 1 4 . 3 GLN H H 9.19 0.01 1 5 . 3 GLN HA H 4.33 0.01 1 6 . 3 GLN HB2 H 2.23 0.01 1 7 . 3 GLN HB3 H 2.23 0.01 1 8 . 3 GLN HG2 H 2.58 0.01 1 9 . 3 GLN HG3 H 2.58 0.01 1 10 . 3 GLN HE21 H 7.57 0.01 2 11 . 3 GLN HE22 H 6.96 0.01 2 12 . 4 ILE H H 7.87 0.01 1 13 . 4 ILE HA H 4.34 0.01 1 14 . 4 ILE HB H 2.13 0.01 1 15 . 4 ILE HG12 H 1.67 0.01 2 16 . 4 ILE HG13 H 1.41 0.01 2 17 . 4 ILE HG2 H 1.08 0.01 1 18 . 4 ILE HD1 H 1.05 0.01 1 19 . 5 THR H H 7.78 0.01 1 20 . 5 THR HA H 4.22 0.01 1 21 . 5 THR HB H 4.36 0.01 1 22 . 5 THR HG2 H 1.24 0.01 1 23 . 6 GLY H H 8.07 0.01 1 24 . 6 GLY HA2 H 4.23 0.01 2 25 . 6 GLY HA3 H 3.97 0.01 2 26 . 7 ARG H H 7.4 0.01 1 27 . 7 ARG HA H 4.69 0.01 1 28 . 7 ARG HB2 H 2.28 0.01 1 29 . 7 ARG HB3 H 2.28 0.01 1 30 . 7 ARG HG2 H 1.77 0.01 2 31 . 7 ARG HG3 H 1.73 0.01 2 32 . 7 ARG HD2 H 3.36 0.01 2 33 . 7 ARG HD3 H 3.29 0.01 2 34 . 7 ARG HE H 8.36 0.01 1 35 . 8 PRO HA H 4.38 0.01 1 36 . 8 PRO HB2 H 2.37 0.01 2 37 . 8 PRO HB3 H 1.93 0.01 2 38 . 8 PRO HG2 H 2.14 0.01 1 39 . 8 PRO HG3 H 2.14 0.01 1 40 . 8 PRO HD2 H 3.97 0.01 1 41 . 8 PRO HD3 H 3.97 0.01 1 42 . 9 GLU H H 10.05 0.01 1 43 . 9 GLU HA H 4.08 0.01 1 44 . 9 GLU HB2 H 2.15 0.01 2 45 . 9 GLU HB3 H 2.05 0.01 2 46 . 9 GLU HG2 H 2.59 0.01 2 47 . 9 GLU HG3 H 2.42 0.01 2 48 . 10 TRP H H 7.63 0.01 1 49 . 10 TRP HA H 4.63 0.01 1 50 . 10 TRP HB2 H 3.58 0.01 2 51 . 10 TRP HB3 H 3.51 0.01 2 52 . 10 TRP HD1 H 7.47 0.01 1 53 . 10 TRP HE1 H 10.2 0.01 1 54 . 10 TRP HE3 H 7.72 0.01 1 55 . 10 TRP HZ2 H 7.52 0.01 1 56 . 10 TRP HZ3 H 7.18 0.01 1 57 . 10 TRP HH2 H 7.28 0.01 1 58 . 11 ILE H H 7.7 0.01 1 59 . 11 ILE HA H 3.83 0.01 1 60 . 11 ILE HB H 2.05 0.01 1 61 . 11 ILE HG12 H 1.69 0.01 2 62 . 11 ILE HG13 H 1.27 0.01 2 63 . 11 ILE HG2 H .93 0.01 1 64 . 11 ILE HD1 H 1 0.01 1 65 . 12 TRP H H 7.86 0.01 1 66 . 12 TRP HA H 4.57 0.01 1 67 . 12 TRP HB2 H 3.54 0.01 2 68 . 12 TRP HB3 H 3.48 0.01 2 69 . 12 TRP HD1 H 7.25 0.01 1 70 . 12 TRP HE1 H 10.18 0.01 1 71 . 12 TRP HE3 H 7.72 0.01 1 72 . 12 TRP HZ2 H 7.52 0.01 1 73 . 12 TRP HZ3 H 7.18 0.01 1 74 . 12 TRP HH2 H 7.28 0.01 1 75 . 13 LEU H H 8.19 0.01 1 76 . 13 LEU HA H 4.29 0.01 1 77 . 13 LEU HB2 H 2.04 0.01 2 78 . 13 LEU HB3 H 1.92 0.01 2 79 . 13 LEU HD1 H 1.1 0.01 1 80 . 13 LEU HD2 H 1.1 0.01 1 81 . 14 ALA H H 8.52 0.01 1 82 . 14 ALA HA H 4.21 0.01 1 83 . 14 ALA HB H 1.66 0.01 1 84 . 15 LEU H H 8.63 0.01 1 85 . 15 LEU HA H 4.24 0.01 1 86 . 15 LEU HB2 H 2 0.01 2 87 . 15 LEU HB3 H 1.86 0.01 2 88 . 16 GLY H H 8.79 0.01 1 89 . 16 GLY HA2 H 3.96 0.01 2 90 . 16 GLY HA3 H 3.92 0.01 2 91 . 17 THR H H 8.3 0.01 1 92 . 17 THR HA H 4.06 0.01 1 93 . 17 THR HB H 4.49 0.01 1 94 . 17 THR HG1 H 5.09 0.01 1 95 . 17 THR HG2 H 1.32 0.01 1 96 . 18 ALA H H 8.26 0.01 1 97 . 18 ALA HA H 4.29 0.01 1 98 . 18 ALA HB H 1.75 0.01 1 99 . 19 LEU H H 8.56 0.01 1 100 . 19 LEU HA H 4.22 0.01 1 101 . 19 LEU HB2 H 2.12 0.01 2 102 . 19 LEU HB3 H 1.8 0.01 2 103 . 19 LEU HD1 H 1.1 0.01 1 104 . 19 LEU HD2 H 1.1 0.01 1 105 . 20 MET H H 8.46 0.01 1 106 . 20 MET HA H 4.44 0.01 1 107 . 20 MET HB2 H 2.46 0.01 2 108 . 20 MET HB3 H 2.32 0.01 2 109 . 20 MET HG2 H 2.87 0.01 2 110 . 20 MET HG3 H 2.76 0.01 2 111 . 21 GLY H H 8.85 0.01 1 112 . 21 GLY HA2 H 4.06 0.01 1 113 . 21 GLY HA3 H 4.06 0.01 1 114 . 22 LEU H H 8.69 0.01 1 115 . 22 LEU HA H 4.29 0.01 1 116 . 22 LEU HB2 H 2.06 0.01 2 117 . 22 LEU HB3 H 1.88 0.01 2 118 . 22 LEU HD1 H 1.1 0.01 1 119 . 22 LEU HD2 H 1.1 0.01 1 120 . 23 GLY H H 8.8 0.01 1 121 . 23 GLY HA2 H 4.03 0.01 1 122 . 23 GLY HA3 H 4.03 0.01 1 123 . 24 THR H H 8.23 0.01 1 124 . 24 THR HA H 4.21 0.01 1 125 . 24 THR HB H 4.6 0.01 1 126 . 24 THR HG2 H 1.48 0.01 1 127 . 25 LEU H H 8.19 0.01 1 128 . 25 LEU HA H 4.28 0.01 1 129 . 25 LEU HB2 H 1.67 0.01 2 130 . 25 LEU HB3 H 2.04 0.01 2 131 . 26 TYR H H 8.52 0.01 1 132 . 26 TYR HA H 4.21 0.01 1 133 . 26 TYR HB2 H 3.3 0.01 1 134 . 26 TYR HB3 H 3.3 0.01 1 135 . 26 TYR HD1 H 6.98 0.01 1 136 . 26 TYR HD2 H 6.98 0.01 1 137 . 26 TYR HE1 H 6.78 0.01 1 138 . 26 TYR HE2 H 6.78 0.01 1 139 . 27 PHE H H 8.31 0.01 1 140 . 27 PHE HA H 4.22 0.01 1 141 . 27 PHE HB2 H 3.46 0.01 2 142 . 27 PHE HB3 H 3.41 0.01 2 143 . 27 PHE HD1 H 7.5 0.01 1 144 . 27 PHE HD2 H 7.5 0.01 1 145 . 27 PHE HE1 H 7.41 0.01 1 146 . 27 PHE HE2 H 7.41 0.01 1 147 . 28 LEU H H 8.52 0.01 1 148 . 28 LEU HA H 4.21 0.01 1 149 . 28 LEU HB2 H 1.82 0.01 2 150 . 28 LEU HB3 H 2.08 0.01 2 151 . 29 VAL H H 8.59 0.01 1 152 . 29 VAL HA H 3.83 0.01 1 153 . 29 VAL HB H 2.27 0.01 1 154 . 29 VAL HG1 H 1.22 0.01 2 155 . 29 VAL HG2 H 1.09 0.01 2 156 . 30 LYS H H 8.34 0.01 1 157 . 30 LYS HA H 4.12 0.01 1 158 . 30 LYS HB2 H 1.78 0.01 1 159 . 30 LYS HB3 H 1.78 0.01 1 160 . 30 LYS HG2 H 1.39 0.01 1 161 . 30 LYS HG3 H 1.39 0.01 1 162 . 30 LYS HD2 H 1.65 0.01 1 163 . 30 LYS HD3 H 1.65 0.01 1 164 . 30 LYS HE2 H 2.99 0.01 2 165 . 30 LYS HE3 H 2.93 0.01 2 166 . 31 GLY H H 8.4 0.01 1 167 . 31 GLY HA2 H 3.96 0.01 2 168 . 31 GLY HA3 H 3.9 0.01 2 169 . 32 MET H H 8.27 0.01 1 170 . 32 MET HA H 4.42 0.01 1 171 . 32 MET HB2 H 2.4 0.01 2 172 . 32 MET HB3 H 2.29 0.01 2 173 . 32 MET HG2 H 2.9 0.01 2 174 . 32 MET HG3 H 2.71 0.01 2 175 . 33 GLY H H 8.26 0.01 1 176 . 33 GLY HA2 H 4.04 0.01 1 177 . 33 GLY HA3 H 4.04 0.01 1 178 . 34 VAL H H 7.89 0.01 1 179 . 34 VAL HA H 4.21 0.01 1 180 . 34 VAL HB H 2.37 0.01 1 181 . 34 VAL HG1 H 1.16 0.01 2 182 . 34 VAL HG2 H 1.13 0.01 2 183 . 35 SER H H 7.89 0.01 1 184 . 35 SER HA H 4.55 0.01 1 185 . 35 SER HB2 H 4.12 0.01 2 186 . 35 SER HB3 H 3.95 0.01 2 187 . 36 ASP H H 8.02 0.01 1 188 . 36 ASP HA H 5.04 0.01 1 189 . 36 ASP HB2 H 3.11 0.01 2 190 . 36 ASP HB3 H 2.94 0.01 2 191 . 37 PRO HA H 4.49 0.01 1 192 . 37 PRO HB2 H 2.53 0.01 2 193 . 37 PRO HB3 H 2.15 0.01 2 194 . 37 PRO HG2 H 2.15 0.01 1 195 . 37 PRO HG3 H 2.15 0.01 1 196 . 37 PRO HD2 H 4.18 0.01 2 197 . 37 PRO HD3 H 4.09 0.01 2 198 . 38 ASP H H 8.13 0.01 1 199 . 38 ASP HA H 4.65 0.01 1 200 . 38 ASP HB2 H 2.98 0.01 2 201 . 38 ASP HB3 H 2.8 0.01 2 202 . 39 ALA H H 8.19 0.01 1 203 . 39 ALA HA H 4.29 0.01 1 204 . 39 ALA HB H 1.74 0.01 1 205 . 40 LYS H H 8.12 0.01 1 206 . 40 LYS HA H 4.21 0.01 1 207 . 40 LYS HB2 H 2.21 0.01 2 208 . 40 LYS HB3 H 2.06 0.01 2 209 . 40 LYS HG2 H 1.67 0.01 1 210 . 40 LYS HG3 H 1.67 0.01 1 211 . 40 LYS HD2 H 1.89 0.01 1 212 . 40 LYS HD3 H 1.89 0.01 1 213 . 40 LYS HE2 H 3.15 0.01 1 214 . 40 LYS HE3 H 3.15 0.01 1 215 . 41 LYS H H 8.15 0.01 1 216 . 41 LYS HA H 4.17 0.01 1 217 . 41 LYS HB2 H 2.17 0.01 2 218 . 41 LYS HB3 H 2.05 0.01 2 219 . 41 LYS HG2 H 1.61 0.01 1 220 . 41 LYS HG3 H 1.61 0.01 1 221 . 41 LYS HD2 H 1.92 0.01 2 222 . 41 LYS HD3 H 1.87 0.01 2 223 . 41 LYS HE2 H 3.09 0.01 2 224 . 41 LYS HE3 H 3.06 0.01 2 225 . 42 PHE H H 8.24 0.01 1 226 . 42 PHE HA H 4.35 0.01 1 227 . 42 PHE HB2 H 3.36 0.01 1 228 . 42 PHE HB3 H 3.36 0.01 1 229 . 42 PHE HD1 H 7.25 0.01 1 230 . 42 PHE HD2 H 7.25 0.01 1 231 . 43 TYR H H 8.65 0.01 1 232 . 43 TYR HA H 4.26 0.01 1 233 . 43 TYR HB2 H 3.33 0.01 1 234 . 43 TYR HB3 H 3.33 0.01 1 235 . 43 TYR HD1 H 7.26 0.01 1 236 . 43 TYR HD2 H 7.26 0.01 1 237 . 43 TYR HE1 H 6.91 0.01 1 238 . 43 TYR HE2 H 6.91 0.01 1 239 . 44 ALA H H 8.59 0.01 1 240 . 44 ALA HA H 4.19 0.01 1 241 . 44 ALA HB H 1.67 0.01 1 242 . 45 ILE H H 8.37 0.01 1 243 . 45 ILE HA H 3.93 0.01 1 244 . 45 ILE HB H 2.05 0.01 1 245 . 45 ILE HG12 H 1.89 0.01 2 246 . 45 ILE HG13 H 1.43 0.01 2 247 . 45 ILE HG2 H 1.09 0.01 1 248 . 45 ILE HD1 H 1.02 0.01 1 249 . 46 THR H H 7.84 0.01 1 250 . 46 THR HA H 4.08 0.01 1 251 . 46 THR HB H 4.2 0.01 1 252 . 46 THR HG2 H 1.12 0.01 1 253 . 47 THR H H 7.61 0.01 1 254 . 47 THR HA H 4.39 0.01 1 255 . 47 THR HB H 4.15 0.01 1 256 . 47 THR HG1 H 4.62 0.01 1 257 . 47 THR HG2 H 1.27 0.01 1 258 . 48 LEU H H 7.89 0.01 1 259 . 48 LEU HA H 4.38 0.01 1 260 . 48 LEU HB2 H 1.84 0.01 2 261 . 48 LEU HB3 H 2.03 0.01 2 262 . 48 LEU HD1 H 1.14 0.01 1 263 . 48 LEU HD2 H 1.14 0.01 1 264 . 49 VAL H H 8.17 0.01 1 265 . 49 VAL HA H 3.94 0.01 1 266 . 49 VAL HB H 2.55 0.01 1 267 . 49 VAL HG1 H 1.28 0.01 2 268 . 49 VAL HG2 H 1.12 0.01 2 269 . 50 PRO HA H 4.38 0.01 1 270 . 50 PRO HB2 H 2.02 0.01 1 271 . 50 PRO HB3 H 2.02 0.01 1 272 . 50 PRO HG2 H 2.38 0.01 1 273 . 50 PRO HG3 H 2.38 0.01 1 274 . 50 PRO HD2 H 3.76 0.01 2 275 . 50 PRO HD3 H 3.71 0.01 2 276 . 51 ALA H H 7.47 0.01 1 277 . 51 ALA HA H 4.37 0.01 1 278 . 51 ALA HB H 1.76 0.01 1 279 . 52 ILE H H 8.66 0.01 1 280 . 52 ILE HA H 3.97 0.01 1 281 . 52 ILE HB H 2.22 0.01 1 282 . 52 ILE HG2 H 1.13 0.01 1 283 . 53 ALA H H 8.71 0.01 1 284 . 53 ALA HA H 4.21 0.01 1 285 . 53 ALA HB H 1.66 0.01 1 286 . 54 PHE H H 8.89 0.01 1 287 . 54 PHE HA H 4.53 0.01 1 288 . 54 PHE HB2 H 3.51 0.01 2 289 . 54 PHE HB3 H 3.37 0.01 2 290 . 54 PHE HD1 H 7.43 0.01 1 291 . 54 PHE HD2 H 7.43 0.01 1 292 . 55 THR H H 8.27 0.01 1 293 . 55 THR HA H 3.97 0.01 1 294 . 55 THR HB H 4.57 0.01 1 295 . 55 THR HG1 H 5.31 0.01 1 296 . 55 THR HG2 H 1.47 0.01 1 297 . 56 MET H H 8.79 0.01 1 298 . 56 MET HA H 4.27 0.01 1 299 . 56 MET HB2 H 2.47 0.01 2 300 . 56 MET HB3 H 2.31 0.01 2 301 . 56 MET HG2 H 2.9 0.01 2 302 . 56 MET HG3 H 2.7 0.01 2 303 . 57 TYR H H 8.53 0.01 1 304 . 57 TYR HA H 4.38 0.01 1 305 . 57 TYR HB2 H 2.32 0.01 1 306 . 57 TYR HB3 H 2.32 0.01 1 307 . 57 TYR HD1 H 7.12 0.01 1 308 . 57 TYR HD2 H 7.12 0.01 1 309 . 57 TYR HE1 H 6.84 0.01 1 310 . 57 TYR HE2 H 6.84 0.01 1 311 . 58 LEU H H 8.62 0.01 1 312 . 58 LEU HA H 3.94 0.01 1 313 . 58 LEU HB2 H 1.64 0.01 2 314 . 58 LEU HB3 H 1.76 0.01 2 315 . 58 LEU HD1 H 1 0.01 1 316 . 58 LEU HD2 H 1 0.01 1 317 . 59 SER H H 8.26 0.01 1 318 . 59 SER HA H 4.08 0.01 1 319 . 59 SER HB2 H 4.26 0.01 1 320 . 59 SER HB3 H 4.26 0.01 1 321 . 59 SER HG H 4.9 0.01 1 322 . 60 MET H H 8.18 0.01 1 323 . 60 MET HA H 4.27 0.01 1 324 . 60 MET HB2 H 2.41 0.01 2 325 . 60 MET HB3 H 2.28 0.01 2 326 . 60 MET HG2 H 2.9 0.01 2 327 . 60 MET HG3 H 2.64 0.01 2 328 . 61 LEU H H 8.22 0.01 1 329 . 61 LEU HA H 4.13 0.01 1 330 . 61 LEU HB2 H 1.71 0.01 2 331 . 61 LEU HB3 H 1.84 0.01 2 332 . 61 LEU HD1 H .97 0.01 1 333 . 61 LEU HD2 H .97 0.01 1 334 . 62 LEU H H 8.49 0.01 1 335 . 62 LEU HA H 4.24 0.01 1 336 . 62 LEU HB2 H 1.8 0.01 2 337 . 62 LEU HB3 H 1.96 0.01 2 338 . 63 GLY H H 8.44 0.01 1 339 . 63 GLY HA2 H 3.95 0.01 2 340 . 63 GLY HA3 H 3.9 0.01 2 341 . 64 TYR H H 8.65 0.01 1 342 . 64 TYR HA H 4.39 0.01 1 343 . 64 TYR HB2 H 3.29 0.01 1 344 . 64 TYR HB3 H 3.29 0.01 1 345 . 64 TYR HD1 H 7.2 0.01 1 346 . 64 TYR HD2 H 7.2 0.01 1 347 . 64 TYR HE1 H 6.86 0.01 1 348 . 64 TYR HE2 H 6.86 0.01 1 349 . 65 GLY H H 8.68 0.01 1 350 . 65 GLY HA2 H 4.02 0.01 2 351 . 65 GLY HA3 H 3.91 0.01 2 352 . 66 LEU H H 8.44 0.01 1 353 . 66 LEU HA H 4.33 0.01 1 354 . 66 LEU HB2 H 1.71 0.01 2 355 . 66 LEU HB3 H 2.09 0.01 2 356 . 67 THR H H 7.86 0.01 1 357 . 67 THR HA H 4.26 0.01 1 358 . 67 THR HB H 4.4 0.01 1 359 . 67 THR HG1 H 5.11 0.01 1 360 . 67 THR HG2 H 1.42 0.01 1 361 . 68 MET H H 7.84 0.01 1 362 . 68 MET HA H 4.61 0.01 1 363 . 68 MET HB2 H 2.15 0.01 1 364 . 68 MET HB3 H 2.15 0.01 1 365 . 68 MET HG2 H 2.62 0.01 2 366 . 68 MET HG3 H 2.55 0.01 2 367 . 69 VAL H H 7.45 0.01 1 368 . 69 VAL HA H 4.48 0.01 1 369 . 69 VAL HB H 2.25 0.01 1 370 . 69 VAL HG1 H 1.11 0.01 2 371 . 69 VAL HG2 H 1.04 0.01 2 372 . 70 PRO HA H 4.61 0.01 1 373 . 70 PRO HB2 H 2.17 0.01 2 374 . 70 PRO HB3 H 1.97 0.01 2 375 . 70 PRO HG2 H 2.07 0.01 1 376 . 70 PRO HG3 H 2.07 0.01 1 377 . 70 PRO HD2 H 3.98 0.01 2 378 . 70 PRO HD3 H 3.68 0.01 2 379 . 71 PHE H H 7.22 0.01 1 380 . 71 PHE HA H 4.64 0.01 1 381 . 71 PHE HB2 H 3.35 0.01 2 382 . 71 PHE HB3 H 3.22 0.01 2 stop_ save_