data_1991 #Corrected using PDB structure: 1VCXA # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 N/A N/A N/A N/A -0.11 # #bmr1991.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr1991.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A N/A +/-0.12 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.917 N/A N/A N/A N/A 0.643 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.145 N/A N/A N/A N/A 0.404 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Determinants of Protein Hyperthermostability: Purification and Amino Acid Sequence of Rubredoxin from the Hyperthermophilic Archaebacterium Pyrococcus furiosus and Secondary Structure of the Zinc Adduct by NMR ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blake Paul R. . 2 Park Jae-Bum . . 3 Bryant Frank O. . 4 Aono Shigetoshi . . 5 Magnuson Jon K. . 6 Eccleston Eric . . 7 Howard James B. . 8 Summers Michael F. . 9 Adams Michael W.W. . stop_ _BMRB_accession_number 1991 _BMRB_flat_file_name bmr1991.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 246 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 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 ; Blake, Paul R., Park, Jae-Bum, Bryant, Frank O., Aono, Shigetoshi, Magnuson, Jon K., Eccleston, Eric, Howard, James B., Summers, Michael F., Adams, Michael W. W., "Determinants of Protein Hyperthermostability: Purification and Amino Acid Sequence of Rubredoxin from the Hyperthermophilic Archaebacterium Pyrococcus furiosus and Secondary Structure of the Zinc Adduct by NMR," Biochemistry 30 (45), 10885-10895 (1991). ; _Citation_title ; Determinants of Protein Hyperthermostability: Purification and Amino Acid Sequence of Rubredoxin from the Hyperthermophilic Archaebacterium Pyrococcus furiosus and Secondary Structure of the Zinc Adduct by NMR ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blake Paul R. . 2 Park Jae-Bum . . 3 Bryant Frank O. . 4 Aono Shigetoshi . . 5 Magnuson Jon K. . 6 Eccleston Eric . . 7 Howard James B. . 8 Summers Michael F. . 9 Adams Michael W.W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 45 _Page_first 10885 _Page_last 10895 _Year 1991 save_ ################################## # Molecular system description # ################################## save_system_rubredoxin _Saveframe_category molecular_system _Mol_system_name rubredoxin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label rubredoxin $rubredoxin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1BQ9 "A Chain A, Rubredoxin (Formyl Methionine Mutant) From Pyrococcus Furiosus" . PDB 1BQ8 "A Chain A, Rubredoxin (Methionine Mutant) From Pyrococcus Furiosus" . PDB 1BRF "A Chain A, Rubredoxin (Wild Type) From Pyrococcus Furiosus" . PDB 1CAA "Rubredoxin (Oxidized)" . PDB 1CAD "Rubredoxin (Reduced)" . PDB 1ZRP "Rubredoxin (Zn-Substituted) (Nmr, 40 Structures)" . stop_ save_ ######################## # Monomeric polymers # ######################## save_rubredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rubredoxin _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; AKWVCKICGYIYDEDAGDPD NGISPGTKFEELPDDWVCPI CGAPKSEFEKLED ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 TRP 4 VAL 5 CYS 6 LYS 7 ILE 8 CYS 9 GLY 10 TYR 11 ILE 12 TYR 13 ASP 14 GLU 15 ASP 16 ALA 17 GLY 18 ASP 19 PRO 20 ASP 21 ASN 22 GLY 23 ILE 24 SER 25 PRO 26 GLY 27 THR 28 LYS 29 PHE 30 GLU 31 GLU 32 LEU 33 PRO 34 ASP 35 ASP 36 TRP 37 VAL 38 CYS 39 PRO 40 ILE 41 CYS 42 GLY 43 ALA 44 PRO 45 LYS 46 SER 47 GLU 48 PHE 49 GLU 50 LYS 51 LEU 52 GLU 53 ASP stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1BRF "A Chain A, Rubredoxin (Wild Type) FromPyrococcus Furiosus" 100.00 53 100 100 9e-28 PDB 1CAA "Rubredoxin (Oxidized)" 100.00 53 100 100 9e-28 PDB 1CAD "Rubredoxin (Reduced)" 100.00 53 100 100 9e-28 PDB 1ZRP "Rubredoxin (Zn-Substituted) (Nmr, 40Structures)" 100.00 53 100 100 9e-28 PDB 1BQ8 "A Chain A, Rubredoxin (Methionine Mutant)From Pyrococcus Furiosus" 98.15 54 100 100 9e-28 PDB 1BQ9 "A Chain A, Rubredoxin (Formyl MethionineMutant) From Pyrococcus Furiosus" 98.15 54 100 100 9e-28 GenBank AAB20233.1 "rubredoxin, Rd [Pyrococcus furiosus,DSM 3638, Peptide, 53 aa]" 100.00 53 100 100 9e-28 GenBank AAF03228.1 "rubredoxin [Pyrococcus furiosus]" 98.15 54 100 100 9e-28 GenBank AAL81406.1 "rubredoxin [Pyrococcus furiosus DSM3638]" 98.15 54 100 100 9e-28 PIR RUPF "rubredoxin [validated] - Pyrococcusfuriosus" 98.15 54 100 100 9e-28 REF NP_579011.1 "rubredoxin [Pyrococcus furiosus DSM3638]" 98.15 54 100 100 9e-28 SWISS-PROT P24297 "RUBR_PYRFU Rubredoxin (Rd)" 98.15 54 100 100 9e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain $rubredoxin 'hyperthermophylic archaebacter' ? Pyrococcus furiosus 'DSM 3638' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $rubredoxin 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 . na temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value H2O/HDO H ppm 4.58 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts 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 'rubredoxin' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ALA HA H 4.21 . 1 2 1 ALA HB H 1.63 . 1 3 2 LYS H H 8.56 . 1 4 2 LYS HA H 5.58 . 1 5 3 TRP H H 9.48 . 1 6 3 TRP HA H 5.00 . 1 7 3 TRP HB2 H 2.85 . 2 8 3 TRP HB3 H 2.96 . 2 9 3 TRP HD1 H 6.92 . 1 10 3 TRP HE1 H 9.66 . 1 11 3 TRP HE3 H 7.56 . 1 12 3 TRP HZ2 H 6.50 . 1 13 3 TRP HZ3 H 7.19 . 1 14 3 TRP HH2 H 6.83 . 1 15 4 VAL H H 9.71 . 1 16 4 VAL HA H 5.37 . 1 17 4 VAL HB H 1.81 . 1 18 4 VAL HG1 H 0.91 . 1 19 4 VAL HG2 H 0.91 . 1 20 5 CYS H H 9.19 . 1 21 5 CYS HA H 2.85 . 1 22 5 CYS HB2 H 2.69 . 2 23 5 CYS HB3 H 3.09 . 2 24 6 LYS H H 8.94 . 1 25 6 LYS HA H 3.98 . 1 26 7 ILE H H 9.09 . 1 27 7 ILE HA H 4.06 . 1 28 7 ILE HG12 H 1.40 . 1 29 7 ILE HG13 H 1.40 . 1 30 7 ILE HG2 H 0.87 . 1 31 7 ILE HD1 H 0.77 . 1 32 8 CYS H H 9.27 . 1 33 8 CYS HA H 5.02 . 1 34 8 CYS HB2 H 2.55 . 2 35 8 CYS HB3 H 3.31 . 2 36 9 GLY H H 7.97 . 1 37 9 GLY HA2 H 3.68 . 2 38 9 GLY HA3 H 4.26 . 2 39 10 TYR H H 9.33 . 1 40 10 TYR HA H 4.25 . 1 41 10 TYR HB2 H 3.13 . 2 42 10 TYR HB3 H 3.20 . 2 43 10 TYR HD1 H 7.38 . 1 44 10 TYR HD2 H 7.38 . 1 45 10 TYR HE1 H 7.11 . 1 46 10 TYR HE2 H 7.11 . 1 47 11 ILE H H 6.96 . 1 48 11 ILE HA H 4.80 . 1 49 11 ILE HB H 1.51 . 1 50 11 ILE HG12 H 1.88 . 1 51 11 ILE HG13 H 1.88 . 1 52 11 ILE HG2 H 0.70 . 1 53 11 ILE HD1 H 0.83 . 1 54 12 TYR H H 9.65 . 1 55 12 TYR HA H 4.64 . 1 56 12 TYR HB2 H 3.14 . 2 57 12 TYR HB3 H 3.36 . 2 58 12 TYR HD1 H 7.18 . 1 59 12 TYR HD2 H 7.18 . 1 60 12 TYR HE1 H 6.42 . 1 61 12 TYR HE2 H 6.42 . 1 62 12 TYR HH H 8.49 . 1 63 13 ASP H H 8.57 . 1 64 13 ASP HA H 4.92 . 1 65 13 ASP HB2 H 2.28 . 2 66 13 ASP HB3 H 2.89 . 2 67 14 GLU H H 8.20 . 1 68 14 GLU HA H 3.83 . 1 69 14 GLU HB2 H 1.92 . 2 70 14 GLU HB3 H 2.13 . 2 71 14 GLU HG2 H 3.02 . 1 72 14 GLU HG3 H 3.02 . 1 73 15 ASP H H 8.00 . 1 74 15 ASP HA H 4.28 . 1 75 15 ASP HB2 H 2.64 . 1 76 15 ASP HB3 H 2.64 . 1 77 16 ALA H H 7.30 . 1 78 16 ALA HA H 4.36 . 1 79 16 ALA HB H 1.52 . 1 80 17 GLY H H 8.10 . 1 81 17 GLY HA2 H 3.61 . 2 82 17 GLY HA3 H 3.96 . 2 83 18 ASP H H 8.27 . 1 84 18 ASP HA H 5.17 . 1 85 18 ASP HB2 H 3.01 . 1 86 18 ASP HB3 H 3.01 . 1 87 19 PRO HA H 4.19 . 1 88 19 PRO HD2 H 3.89 . 2 89 19 PRO HD3 H 4.03 . 2 90 20 ASP H H 8.93 . 1 91 20 ASP HA H 4.58 . 1 92 20 ASP HB2 H 2.73 . 1 93 20 ASP HB3 H 2.73 . 1 94 21 ASN H H 7.65 . 1 95 21 ASN HA H 5.13 . 1 96 21 ASN HB2 H 2.70 . 2 97 21 ASN HB3 H 3.08 . 2 98 22 GLY H H 7.76 . 1 99 22 GLY HA2 H 3.83 . 2 100 22 GLY HA3 H 4.15 . 2 101 23 ILE H H 7.65 . 1 102 23 ILE HA H 4.39 . 1 103 23 ILE HB H 1.99 . 1 104 23 ILE HG12 H 1.37 . 2 105 23 ILE HG13 H 1.44 . 2 106 23 ILE HG2 H 0.95 . 1 107 23 ILE HD1 H 0.86 . 1 108 24 SER H H 8.60 . 1 109 24 SER HA H 4.58 . 1 110 24 SER HB2 H 3.76 . 2 111 24 SER HB3 H 3.91 . 2 112 25 PRO HA H 3.75 . 1 113 26 GLY H H 8.16 . 1 114 26 GLY HA2 H 3.71 . 2 115 26 GLY HA3 H 4.24 . 2 116 27 THR H H 7.26 . 1 117 27 THR HA H 4.01 . 1 118 27 THR HB H 3.95 . 1 119 27 THR HG1 H 6.22 . 1 120 27 THR HG2 H 1.10 . 1 121 28 LYS H H 8.82 . 1 122 28 LYS HA H 4.03 . 1 123 28 LYS HB2 H 1.51 . 2 124 28 LYS HB3 H 2.13 . 2 125 29 PHE H H 9.95 . 1 126 29 PHE HA H 3.21 . 1 127 29 PHE HD1 H 5.71 . 1 128 29 PHE HD2 H 5.71 . 1 129 29 PHE HE1 H 6.28 . 1 130 29 PHE HE2 H 6.28 . 1 131 29 PHE HZ H 6.74 . 1 132 30 GLU H H 9.34 . 1 133 30 GLU HA H 3.74 . 1 134 30 GLU HB2 H 1.96 . 2 135 30 GLU HB3 H 2.03 . 2 136 30 GLU HG2 H 2.26 . 2 137 30 GLU HG3 H 2.37 . 2 138 31 GLU H H 7.41 . 1 139 31 GLU HA H 4.08 . 1 140 31 GLU HB2 H 2.06 . 1 141 31 GLU HB3 H 2.06 . 1 142 31 GLU HG2 H 2.20 . 1 143 31 GLU HG3 H 2.20 . 1 144 32 LEU H H 6.79 . 1 145 32 LEU HA H 3.84 . 1 146 32 LEU HB2 H 0.26 . 2 147 32 LEU HB3 H 0.56 . 2 148 32 LEU HG H 0.83 . 1 149 32 LEU HD1 H 1.61 . 2 150 32 LEU HD2 H 0.17 . 2 151 33 PRO HA H 4.32 . 1 152 33 PRO HG2 H 3.23 . 2 153 33 PRO HG3 H 3.71 . 2 154 34 ASP H H 8.56 . 1 155 34 ASP HA H 4.22 . 1 156 34 ASP HB2 H 2.60 . 2 157 34 ASP HB3 H 2.69 . 2 158 35 ASP H H 8.14 . 1 159 35 ASP HA H 4.56 . 1 160 35 ASP HB2 H 2.57 . 2 161 35 ASP HB3 H 2.89 . 2 162 36 TRP H H 7.61 . 1 163 36 TRP HA H 4.08 . 1 164 36 TRP HB2 H 2.88 . 1 165 36 TRP HB3 H 2.88 . 1 166 36 TRP HD1 H 7.13 . 1 167 36 TRP HE1 H 10.24 . 1 168 36 TRP HE3 H 7.23 . 1 169 36 TRP HZ2 H 6.60 . 1 170 36 TRP HZ3 H 6.83 . 1 171 36 TRP HH2 H 5.81 . 1 172 37 VAL H H 6.11 . 1 173 37 VAL HA H 4.41 . 1 174 37 VAL HB H 1.58 . 1 175 37 VAL HG1 H 0.32 . 2 176 37 VAL HG2 H 0.61 . 2 177 38 CYS H H 8.96 . 1 178 38 CYS HA H 3.83 . 1 179 38 CYS HB2 H 3.22 . 2 180 38 CYS HB3 H 3.09 . 2 181 39 PRO HA H 4.03 . 1 182 39 PRO HD2 H 3.18 . 2 183 39 PRO HD3 H 3.45 . 2 184 40 ILE H H 8.73 . 1 185 40 ILE HA H 4.10 . 1 186 40 ILE HB H 2.78 . 1 187 40 ILE HG12 H 1.26 . 1 188 40 ILE HG13 H 1.26 . 1 189 40 ILE HG2 H 0.88 . 1 190 40 ILE HD1 H 0.79 . 1 191 41 CYS H H 8.81 . 1 192 41 CYS HA H 4.91 . 1 193 41 CYS HB2 H 2.53 . 2 194 41 CYS HB3 H 3.27 . 2 195 42 GLY H H 7.90 . 1 196 42 GLY HA2 H 3.56 . 2 197 42 GLY HA3 H 4.06 . 2 198 43 ALA H H 9.11 . 1 199 43 ALA HA H 4.41 . 1 200 43 ALA HB H 1.54 . 1 201 44 PRO HA H 4.77 . 1 202 44 PRO HD2 H 3.86 . 2 203 44 PRO HD3 H 3.60 . 2 204 45 LYS H H 8.40 . 1 205 45 LYS HA H 4.16 . 1 206 46 SER H H 7.84 . 1 207 46 SER HA H 4.45 . 1 208 46 SER HB2 H 4.01 . 2 209 46 SER HB3 H 4.24 . 2 210 47 GLU H H 8.43 . 1 211 47 GLU HA H 4.78 . 1 212 47 GLU HB2 H 2.26 . 2 213 47 GLU HB3 H 2.06 . 2 214 47 GLU HG2 H 2.42 . 2 215 47 GLU HG3 H 2.63 . 2 216 48 PHE H H 7.74 . 1 217 48 PHE HA H 5.70 . 1 218 48 PHE HB2 H 2.68 . 2 219 48 PHE HB3 H 3.72 . 2 220 48 PHE HD1 H 7.42 . 1 221 48 PHE HD2 H 7.42 . 1 222 48 PHE HE1 H 7.59 . 1 223 48 PHE HE2 H 7.59 . 1 224 48 PHE HZ H 7.68 . 1 225 49 GLU H H 9.09 . 1 226 49 GLU HA H 4.87 . 1 227 50 LYS H H 8.23 . 1 228 50 LYS HA H 3.17 . 1 229 50 LYS HB2 H 1.06 . 2 230 50 LYS HB3 H 1.29 . 2 231 50 LYS HG2 H 0.07 . 2 232 50 LYS HG3 H 0.65 . 2 233 50 LYS HD2 H 2.70 . 1 234 50 LYS HD3 H 2.70 . 1 235 51 LEU H H 8.70 . 1 236 51 LEU HA H 4.29 . 1 237 51 LEU HB2 H 1.36 . 2 238 51 LEU HB3 H 1.47 . 2 239 51 LEU HD1 H 0.82 . 2 240 51 LEU HD2 H 0.85 . 2 241 52 GLU H H 7.92 . 1 242 52 GLU HA H 4.32 . 1 243 53 ASP H H 7.91 . 1 244 53 ASP HA H 4.32 . 1 245 53 ASP HB2 H 2.48 . 2 246 53 ASP HB3 H 2.64 . 2 stop_ save_