data_2219 #Corrected using PDB structure: 1JS2B # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 42 H HA 6.12 5.18 # 46 C HA 2.65 4.42 # 47 Q HA 4.54 3.70 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 N/A N/A N/A N/A -0.04 # #bmr2219.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr2219.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 #+/-0.03 N/A N/A N/A N/A +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.813 N/A N/A N/A N/A 0.706 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.133 N/A N/A N/A N/A 0.320 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential Resonance Assignments of Oxidized High-Potential Iron-Sulfur Protein from Chromatium vinosum ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nettesheim David G. . 2 Harder Scott R. . 3 Feinberg Benjamin A. . 4 Otvos James D. . stop_ _BMRB_accession_number 2219 _BMRB_flat_file_name bmr2219.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' 269 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 ; Nettesheim, David G., Harder, Scott R., Feinberg, Benjamin A., Otvos, James D., "Sequential Resonance Assignments of Oxidized High-Potential Iron-Sulfur Protein from Chromatium vinosum," Biochemistry 31 (4), 1234-1244 (1992). ; _Citation_title ; Sequential Resonance Assignments of Oxidized High-Potential Iron-Sulfur Protein from Chromatium vinosum ; _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 Nettesheim David G. . 2 Harder Scott R. . 3 Feinberg Benjamin A. . 4 Otvos James D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 4 _Page_first 1234 _Page_last 1244 _Year 1992 save_ ################################## # Molecular system description # ################################## save_system_HiPIP _Saveframe_category molecular_system _Mol_system_name HiPIP _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label HiPIP $HiPIP stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1HIP "Oxidized High Potential Iron Protein (Hipip)" . PDB 1CKU "A Chain A, Ab Initio Solution And Refinement Of Two High Potential Iron Protein Structures At Atomic Resolution" . PDB 1HRQ "High Potential Iron Sulfur Protein (Hipip) (Reduced) (Nmr, 1 Structure)" . PDB 1HRR "Molecule: Reduced High Potential Iron Sulfur Protein; Synonym: Hipip; Other_details: Nmr, 15 Structures" . PDB 1NEH "High Potential Iron-Sulfur Protein" . stop_ save_ ######################## # Monomeric polymers # ######################## save_HiPIP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HiPIP _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; SAPANAVAADNATAIALKYN QDATKSERVAAARPGLPPEE QHCADCQFMQADAAGATDEW KGCQLFPGKLINVNGWCASW TLKAG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 PRO 4 ALA 5 ASN 6 ALA 7 VAL 8 ALA 9 ALA 10 ASP 11 ASN 12 ALA 13 THR 14 ALA 15 ILE 16 ALA 17 LEU 18 LYS 19 TYR 20 ASN 21 GLN 22 ASP 23 ALA 24 THR 25 LYS 26 SER 27 GLU 28 ARG 29 VAL 30 ALA 31 ALA 32 ALA 33 ARG 34 PRO 35 GLY 36 LEU 37 PRO 38 PRO 39 GLU 40 GLU 41 GLN 42 HIS 43 CYS 44 ALA 45 ASP 46 CYS 47 GLN 48 PHE 49 MET 50 GLN 51 ALA 52 ASP 53 ALA 54 ALA 55 GLY 56 ALA 57 THR 58 ASP 59 GLU 60 TRP 61 LYS 62 GLY 63 CYS 64 GLN 65 LEU 66 PHE 67 PRO 68 GLY 69 LYS 70 LEU 71 ILE 72 ASN 73 VAL 74 ASN 75 GLY 76 TRP 77 CYS 78 ALA 79 SER 80 TRP 81 THR 82 LEU 83 LYS 84 ALA 85 GLY 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 1HIP "Oxidized High Potential Iron Protein (Hipip)" 100.00 85 100 100 2e-45 PDB 1B0Y "A Chain A, Mutant H42q Of Hipip FromChromatium Vinosum At 0.93a" 100.00 85 98 99 8e-44 PDB 1CKU "A Chain A, Ab Initio Solution And RefinementOf Two High Potential Iron Protein Structures At AtomicResolution" 100.00 85 98 100 3e-44 PDB 1HRQ "High Potential Iron Sulfur Protein (Hipip)(Reduced) (Nmr, 1 Structure)" 100.00 85 98 100 3e-44 PDB 1HRR "Molecule: Reduced High Potential IronSulfur Protein; Synonym: Hipip; Other_details: Nmr, 15Structures" 100.00 85 98 100 3e-44 PDB 1NEH "High Potential Iron-Sulfur Protein" 100.00 85 98 100 3e-44 GenBank AAB35045.1 "HiPIP=high potential iron-sulfurprotein [Chromatium vinosum, Peptide, 85 aa]" 100.00 85 98 100 3e-44 GenBank AAD14000.1 "high-potential iron protein[Allochromatium vinosum]" 98.84 86 100 100 2e-45 GenBank AAB48829.1 "high potential iron-sulfur proteinprecursor [Allochromatium vinosum]" 69.67 122 98 100 3e-44 PIR IHKREV "high potential iron-sulfur protein[validated] - Chromatium vinosum" 100.00 85 98 100 3e-44 SWISS-PROT P00260 "HPIS_CHRVI High potential iron-sulfur proteinprecursor (HiPIP)" 69.67 122 98 100 3e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $HiPIP '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 298 . 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 4.79 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 'HiPIP' 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 4 ALA H H 8.80 . 1 2 4 ALA HA H 3.99 . 1 3 4 ALA HB H 1.37 . 1 4 5 ASN H H 8.21 . 1 5 5 ASN HA H 4.75 . 1 6 5 ASN HB2 H 2.66 . 2 7 5 ASN HB3 H 3.12 . 2 8 6 ALA H H 6.98 . 1 9 6 ALA HA H 4.58 . 1 10 6 ALA HB H 0.86 . 1 11 7 VAL H H 8.38 . 1 12 7 VAL HA H 3.52 . 1 13 7 VAL HB H 1.25 . 1 14 7 VAL HG1 H 0.08 . 2 15 7 VAL HG2 H 0.35 . 2 16 8 ALA H H 8.78 . 1 17 8 ALA HA H 4.56 . 1 18 8 ALA HB H 1.60 . 1 19 9 ALA H H 8.53 . 1 20 9 ALA HA H 4.15 . 1 21 9 ALA HB H 1.49 . 1 22 10 ASP H H 8.04 . 1 23 10 ASP HA H 4.63 . 1 24 10 ASP HB2 H 2.98 . 2 25 10 ASP HB3 H 2.57 . 2 26 11 ASN H H 7.45 . 1 27 11 ASN HA H 4.54 . 1 28 11 ASN HB2 H 2.92 . 2 29 11 ASN HB3 H 3.06 . 2 30 12 ALA H H 9.02 . 1 31 12 ALA HA H 4.10 . 1 32 12 ALA HB H 1.59 . 1 33 13 THR H H 8.74 . 1 34 13 THR HA H 4.13 . 1 35 13 THR HB H 4.41 . 1 36 13 THR HG2 H 1.07 . 1 37 14 ALA H H 8.14 . 1 38 14 ALA HA H 4.41 . 1 39 14 ALA HB H 1.85 . 1 40 15 ILE H H 8.50 . 1 41 15 ILE HA H 3.96 . 1 42 15 ILE HB H 1.92 . 1 43 15 ILE HG12 H 1.22 . 2 44 15 ILE HG13 H 1.93 . 2 45 15 ILE HG2 H 1.03 . 1 46 15 ILE HD1 H 0.92 . 1 47 16 ALA H H 7.94 . 1 48 16 ALA HA H 4.22 . 1 49 16 ALA HB H 1.64 . 1 50 17 LEU H H 8.23 . 1 51 17 LEU HA H 4.50 . 1 52 17 LEU HB2 H 2.22 . 2 53 17 LEU HB3 H 2.38 . 2 54 17 LEU HG H 2.23 . 1 55 17 LEU HD1 H 0.96 . 2 56 17 LEU HD2 H 1.26 . 2 57 18 LYS H H 8.02 . 1 58 18 LYS HA H 4.10 . 1 59 18 LYS HB2 H 2.30 . 2 60 18 LYS HB3 H 2.11 . 2 61 19 TYR H H 8.67 . 1 62 19 TYR HA H 5.04 . 1 63 19 TYR HB2 H 2.78 . 2 64 19 TYR HB3 H 3.10 . 2 65 19 TYR HD1 H 6.82 . 1 66 19 TYR HD2 H 6.82 . 1 67 20 ASN H H 8.29 . 1 68 20 ASN HA H 4.18 . 1 69 20 ASN HB2 H 2.26 . 2 70 20 ASN HB3 H 2.34 . 2 71 21 GLN H H 8.47 . 1 72 21 GLN HA H 4.01 . 1 73 21 GLN HB2 H 2.18 . 2 74 21 GLN HB3 H 2.27 . 2 75 22 ASP H H 8.77 . 1 76 22 ASP HA H 4.66 . 1 77 22 ASP HB2 H 2.77 . 2 78 22 ASP HB3 H 2.41 . 2 79 23 ALA H H 9.66 . 1 80 23 ALA HA H 3.89 . 1 81 23 ALA HB H 1.67 . 1 82 24 THR H H 8.44 . 1 83 24 THR HA H 4.13 . 1 84 24 THR HB H 4.26 . 1 85 24 THR HG2 H 1.30 . 1 86 25 LYS H H 7.52 . 1 87 25 LYS HA H 4.49 . 1 88 25 LYS HB2 H 2.12 . 2 89 25 LYS HB3 H 1.67 . 2 90 26 SER H H 7.17 . 1 91 26 SER HA H 4.58 . 1 92 26 SER HB2 H 3.78 . 2 93 26 SER HB3 H 4.15 . 2 94 27 GLU H H 8.90 . 1 95 27 GLU HA H 4.44 . 1 96 27 GLU HB2 H 1.89 . 2 97 27 GLU HB3 H 2.56 . 2 98 28 ARG H H 6.56 . 1 99 28 ARG HA H 3.11 . 1 100 28 ARG HB2 H 0.66 . 2 101 28 ARG HB3 H 0.63 . 2 102 29 VAL H H 8.29 . 1 103 29 VAL HA H 3.41 . 1 104 29 VAL HB H 1.86 . 1 105 29 VAL HG1 H 0.96 . 1 106 29 VAL HG2 H 0.96 . 1 107 30 ALA H H 7.56 . 1 108 30 ALA HA H 4.07 . 1 109 30 ALA HB H 1.43 . 1 110 31 ALA H H 8.15 . 1 111 31 ALA HA H 4.14 . 1 112 31 ALA HB H 1.81 . 1 113 32 ALA H H 7.45 . 1 114 32 ALA HA H 3.81 . 1 115 32 ALA HB H 1.37 . 1 116 33 ARG H H 10.54 . 1 117 33 ARG HA H 4.53 . 1 118 33 ARG HB2 H 1.32 . 1 119 33 ARG HB3 H 1.32 . 1 120 39 GLU H H 9.00 . 1 121 39 GLU HA H 3.64 . 1 122 39 GLU HB2 H 1.88 . 2 123 39 GLU HB3 H 1.99 . 2 124 40 GLU H H 7.78 . 1 125 40 GLU HA H 4.36 . 1 126 40 GLU HB2 H 1.68 . 1 127 40 GLU HB3 H 1.68 . 1 128 41 GLN H H 7.44 . 1 129 41 GLN HA H 3.71 . 1 130 41 GLN HB2 H 1.82 . 2 131 41 GLN HB3 H 1.92 . 2 132 41 GLN HG2 H 0.17 . 2 133 41 GLN HG3 H 0.26 . 2 134 42 HIS H H 9.00 . 1 135 42 HIS HA H 6.16 . 1 136 42 HIS HB2 H 3.90 . 2 137 42 HIS HB3 H 4.03 . 2 138 42 HIS HD2 H 7.56 . 1 139 42 HIS HE1 H 8.54 . 1 140 43 CYS H H 10.13 . 1 141 43 CYS HB2 H 34.08 . 2 142 43 CYS HB3 H 33.22 . 2 143 44 ALA H H 7.93 . 1 144 44 ALA HA H 3.85 . 1 145 44 ALA HB H 1.23 . 1 146 45 ASP H H 7.44 . 1 147 45 ASP HA H 4.92 . 1 148 45 ASP HB2 H 3.59 . 2 149 45 ASP HB3 H 2.76 . 2 150 46 CYS H H 7.34 . 1 151 46 CYS HA H 2.69 . 1 152 46 CYS HB2 H 25.57 . 2 153 46 CYS HB3 H 25.11 . 2 154 47 GLN H H 8.39 . 1 155 47 GLN HA H 4.58 . 1 156 47 GLN HB2 H 1.78 . 2 157 47 GLN HB3 H 1.93 . 2 158 51 ALA H H 9.15 . 1 159 51 ALA HA H 4.11 . 1 160 51 ALA HB H 1.47 . 1 161 52 ASP H H 8.40 . 1 162 52 ASP HA H 4.74 . 1 163 52 ASP HB2 H 2.78 . 2 164 52 ASP HB3 H 2.65 . 2 165 53 ALA H H 6.62 . 1 166 53 ALA HA H 4.19 . 1 167 53 ALA HB H 1.30 . 1 168 54 ALA H H 8.56 . 1 169 54 ALA HA H 4.15 . 1 170 54 ALA HB H 1.35 . 1 171 55 GLY H H 8.79 . 1 172 55 GLY HA2 H 3.63 . 2 173 55 GLY HA3 H 4.06 . 2 174 56 ALA H H 7.63 . 1 175 56 ALA HA H 4.47 . 1 176 56 ALA HB H 1.64 . 1 177 57 THR H H 9.67 . 1 178 57 THR HA H 4.95 . 1 179 57 THR HB H 4.85 . 1 180 57 THR HG2 H 1.42 . 1 181 60 TRP H H 7.28 . 1 182 60 TRP HA H 5.62 . 1 183 60 TRP HB2 H 3.02 . 2 184 60 TRP HB3 H 3.18 . 2 185 60 TRP HD1 H 7.27 . 1 186 60 TRP HE1 H 10.18 . 1 187 60 TRP HE3 H 7.19 . 1 188 60 TRP HZ2 H 7.57 . 1 189 60 TRP HZ3 H 7.48 . 1 190 60 TRP HH2 H 7.34 . 1 191 61 LYS H H 8.94 . 1 192 61 LYS HA H 4.90 . 1 193 61 LYS HB2 H 2.01 . 2 194 61 LYS HB3 H 1.58 . 2 195 62 GLY H H 7.89 . 1 196 62 GLY HA2 H 4.62 . 2 197 62 GLY HA3 H 3.92 . 2 198 63 CYS H H 9.96 . 1 199 63 CYS HB2 H 107.25 . 2 200 63 CYS HB3 H 36.10 . 2 201 67 PRO HA H 4.35 . 1 202 67 PRO HB2 H 1.96 . 2 203 67 PRO HB3 H 2.28 . 2 204 68 GLY H H 8.90 . 1 205 68 GLY HA2 H 4.15 . 2 206 68 GLY HA3 H 3.78 . 2 207 69 LYS H H 7.56 . 1 208 69 LYS HA H 5.12 . 1 209 69 LYS HB2 H 1.89 . 2 210 69 LYS HB3 H 1.50 . 2 211 70 LEU H H 7.84 . 1 212 70 LEU HA H 5.01 . 1 213 70 LEU HB2 H 1.16 . 2 214 70 LEU HB3 H 1.59 . 2 215 70 LEU HG H 1.29 . 1 216 70 LEU HD1 H 0.54 . 2 217 70 LEU HD2 H 0.72 . 2 218 71 ILE H H 9.58 . 1 219 71 ILE HA H 4.87 . 1 220 72 ASN H H 7.56 . 1 221 72 ASN HA H 4.55 . 1 222 72 ASN HB2 H 1.79 . 2 223 72 ASN HB3 H 2.81 . 2 224 73 VAL H H 8.60 . 1 225 73 VAL HA H 3.82 . 1 226 73 VAL HB H 2.16 . 1 227 73 VAL HG1 H 1.00 . 2 228 73 VAL HG2 H 1.03 . 2 229 74 ASN H H 9.18 . 1 230 74 ASN HA H 5.25 . 1 231 74 ASN HB2 H 2.80 . 2 232 74 ASN HB3 H 3.22 . 2 233 75 GLY H H 8.70 . 1 234 75 GLY HA2 H 4.00 . 2 235 75 GLY HA3 H 3.70 . 2 236 76 TRP H H 8.76 . 1 237 76 TRP HA H 5.56 . 1 238 76 TRP HB2 H 3.28 . 2 239 76 TRP HB3 H 4.02 . 2 240 76 TRP HD1 H 7.11 . 1 241 76 TRP HE1 H 10.25 . 1 242 76 TRP HE3 H 7.24 . 1 243 76 TRP HZ2 H 7.76 . 1 244 76 TRP HZ3 H 6.99 . 1 245 76 TRP HH2 H 6.86 . 1 246 77 CYS HA H 27.00 . 1 247 77 CYS HB2 H 38.39 . 2 248 77 CYS HB3 H 29.43 . 2 249 78 ALA H H 7.77 . 1 250 78 ALA HA H 4.15 . 1 251 78 ALA HB H 1.35 . 1 252 80 TRP HE1 H 10.26 . 1 253 82 LEU H H 8.22 . 1 254 82 LEU HA H 3.49 . 1 255 82 LEU HB2 H 1.38 . 2 256 82 LEU HB3 H 1.64 . 2 257 82 LEU HG H 1.61 . 1 258 82 LEU HD1 H 0.99 . 2 259 82 LEU HD2 H 1.24 . 2 260 83 LYS H H 7.88 . 1 261 83 LYS HA H 4.00 . 1 262 83 LYS HB2 H 1.52 . 2 263 83 LYS HB3 H 1.13 . 2 264 84 ALA H H 8.45 . 1 265 84 ALA HA H 4.36 . 1 266 84 ALA HB H 1.36 . 1 267 85 GLY H H 7.98 . 1 268 85 GLY HA2 H 3.79 . 1 269 85 GLY HA3 H 3.79 . 1 stop_ save_