data_1480 #Corrected using PDB structure: 1HCC_ # #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 # 8 P HA 2.84 3.65 # 14 G HA 3.87 4.57 # 16 V HA 3.78 5.10 # 25 Y HA 3.69 4.55 # 27 E HA 4.25 5.03 # 43 A HA 4.30 5.20 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 N/A N/A N/A N/A -0.10 # #bmr1480.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr1480.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 #+/-0.05 N/A N/A N/A N/A +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.707 N/A N/A N/A N/A 0.508 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.170 N/A N/A N/A N/A 0.344 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Secondary Structure of a Complement Control Protein Module by Two-Dimensional 1H NMR ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barlow P. N. . 2 Baron Martin . . 3 Norman David G. . 4 Day A. J. . 5 Willis Antony . . 6 Sim R. B. . 7 Campbell Iain D. . stop_ _BMRB_accession_number 1480 _BMRB_flat_file_name bmr1480.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' 281 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 ; Barlow, P. N., Baron, Martin, Norman, David G., Day, A. J., Willis, Antony, Sim, R. B., Campbell, Iain D., "Secondary Structure of a Complement Control Protein Module by Two-Dimensional 1H NMR," Biochemistry 30 (4), 997-1004 (1991). ; _Citation_title ; Secondary Structure of a Complement Control Protein Module by Two-Dimensional 1H 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 Barlow P. N. . 2 Baron Martin . . 3 Norman David G. . 4 Day A. J. . 5 Willis Antony . . 6 Sim R. B. . 7 Campbell Iain D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 30 _Journal_issue 4 _Page_first 997 _Page_last 1004 _Year 1991 save_ ################################## # Molecular system description # ################################## save_system_complement_factor_H _Saveframe_category molecular_system _Mol_system_name 'complement factor H' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'complement factor H' $complement_factor_H stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1HFH "Factor H, 15th And 16th C-Module Pair (Nmr, Minimized Averaged Structure)" . PDB 1HCC "16th Complement Control Protein (CCP) Of Factor H" . stop_ save_ ######################## # Monomeric polymers # ######################## save_complement_factor_H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'complement factor H' _Name_variant 'control module protein from complement factor H (H16)' _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; EGLPCKSPPEISHGVVAHMS DSYQYGEEVTYKCFEGFGID GPAIAKCLGEKWSHPPSCI ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLY 3 LEU 4 PRO 5 CYS 6 LYS 7 SER 8 PRO 9 PRO 10 GLU 11 ILE 12 SER 13 HIS 14 GLY 15 VAL 16 VAL 17 ALA 18 HIS 19 MET 20 SER 21 ASP 22 SER 23 TYR 24 GLN 25 TYR 26 GLY 27 GLU 28 GLU 29 VAL 30 THR 31 TYR 32 LYS 33 CYS 34 PHE 35 GLU 36 GLY 37 PHE 38 GLY 39 ILE 40 ASP 41 GLY 42 PRO 43 ALA 44 ILE 45 ALA 46 LYS 47 CYS 48 LEU 49 GLY 50 GLU 51 LYS 52 TRP 53 SER 54 HIS 55 PRO 56 PRO 57 SER 58 CYS 59 ILE stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-10 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 1HCC "16th Complement Control Protein (CCP) OfFactor H" 100.00 59 100 100 1e-30 PDB 1HFH "Factor H, 15th And 16th C-Module Pair (Nmr,Minimized Averaged Structure)" 49.17 120 100 100 5e-31 PDB 1HAQ "A Chain A, Four Models Of Human Factor HDetermined By Solution Scattering Curve-Fitting AndHomology Modelling" 4.86 1213 100 100 5e-31 EMBL CAA68704.1 "factor H [Homo sapiens]" 4.79 1231 100 100 5e-31 GenBank AAA52016.1 "complement H factor" 8.98 657 100 100 5e-31 PIR NBHUH "complement factor H precursor, long spliceform [validated] - human" 4.79 1231 100 100 5e-31 REF NP_000177.1 "H factor 1 (complement); H factor-1(complement); complement factor H; factor H-like 1; Hfactor 2 (complement) [Homo sapiens]" 4.79 1231 100 100 5e-31 SWISS-PROT P08603 "CFAH_HUMAN Complement factor H precursor (Hfactor 1)" 4.79 1231 100 100 5e-31 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 $complement_factor_H '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 . na temperature 310 . 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 p-dioxane H ppm 3.76 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 'complement factor H' 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 2 GLY H H 8.20 . 1 2 2 GLY HA2 H 3.20 . 2 3 2 GLY HA3 H 3.68 . 2 4 3 LEU H H 8.20 . 1 5 3 LEU HA H 4.66 . 1 6 3 LEU HB2 H 1.55 . 2 7 3 LEU HB3 H 1.64 . 2 8 3 LEU HG H 1.74 . 1 9 3 LEU HD1 H 0.95 . 1 10 3 LEU HD2 H 0.95 . 1 11 4 PRO HG2 H 2.11 . 2 12 4 PRO HG3 H 1.92 . 2 13 4 PRO HD2 H 3.69 . 2 14 4 PRO HD3 H 3.87 . 2 15 5 CYS HA H 4.83 . 1 16 5 CYS HB2 H 2.49 . 2 17 5 CYS HB3 H 3.43 . 2 18 6 LYS H H 8.75 . 1 19 6 LYS HA H 4.91 . 1 20 6 LYS HB2 H 1.99 . 2 21 6 LYS HB3 H 2.33 . 2 22 7 SER H H 8.01 . 1 23 7 SER HA H 4.56 . 1 24 7 SER HB2 H 3.94 . 2 25 7 SER HB3 H 4.15 . 2 26 8 PRO HA H 2.87 . 1 27 8 PRO HB2 H 0.13 . 2 28 8 PRO HB3 H 1.25 . 2 29 8 PRO HG2 H 1.07 . 2 30 8 PRO HG3 H 1.42 . 2 31 8 PRO HD2 H 3.36 . 2 32 8 PRO HD3 H 3.62 . 2 33 9 PRO HA H 4.20 . 1 34 9 PRO HB2 H 1.58 . 2 35 9 PRO HB3 H 2.23 . 2 36 9 PRO HG2 H 1.79 . 2 37 9 PRO HG3 H 1.84 . 2 38 9 PRO HD2 H 2.80 . 2 39 9 PRO HD3 H 2.96 . 2 40 10 GLU H H 8.37 . 1 41 10 GLU HA H 4.43 . 1 42 10 GLU HB2 H 1.89 . 2 43 10 GLU HB3 H 2.13 . 2 44 10 GLU HG2 H 2.42 . 1 45 10 GLU HG3 H 2.42 . 1 46 11 ILE H H 8.88 . 1 47 11 ILE HA H 4.60 . 1 48 11 ILE HG12 H 0.72 . 2 49 11 ILE HG13 H 0.87 . 2 50 11 ILE HG2 H 0.50 . 1 51 11 ILE HD1 H 0.27 . 1 52 13 HIS HD2 H 7.00 . 1 53 14 GLY H H 6.96 . 1 54 14 GLY HA2 H 3.83 . 2 55 14 GLY HA3 H 3.96 . 2 56 15 VAL H H 8.71 . 1 57 15 VAL HB H 2.13 . 1 58 15 VAL HG1 H 0.95 . 1 59 15 VAL HG2 H 0.95 . 1 60 16 VAL H H 7.99 . 1 61 16 VAL HA H 3.81 . 1 62 16 VAL HB H 1.59 . 1 63 16 VAL HG1 H 0.19 . 2 64 16 VAL HG2 H 0.50 . 2 65 17 ALA H H 8.59 . 1 66 17 ALA HA H 4.05 . 1 67 17 ALA HB H 1.27 . 1 68 18 HIS H H 8.06 . 1 69 18 HIS HB2 H 3.23 . 2 70 18 HIS HB3 H 3.30 . 2 71 18 HIS HD2 H 7.23 . 1 72 19 MET H H 8.42 . 1 73 19 MET HA H 4.38 . 1 74 19 MET HB2 H 1.98 . 2 75 19 MET HB3 H 2.09 . 2 76 19 MET HG2 H 2.61 . 1 77 19 MET HG3 H 2.61 . 1 78 19 MET HE H 2.14 . 1 79 20 SER H H 8.10 . 1 80 20 SER HB2 H 3.39 . 1 81 20 SER HB3 H 3.39 . 1 82 21 ASP H H 8.42 . 1 83 21 ASP HB2 H 2.77 . 1 84 21 ASP HB3 H 2.77 . 1 85 22 SER H H 7.38 . 1 86 22 SER HA H 4.92 . 1 87 22 SER HB2 H 3.72 . 1 88 22 SER HB3 H 3.72 . 1 89 23 TYR H H 8.76 . 1 90 23 TYR HB2 H 2.94 . 2 91 23 TYR HB3 H 2.78 . 2 92 23 TYR HD1 H 7.17 . 1 93 23 TYR HD2 H 7.17 . 1 94 23 TYR HE1 H 6.86 . 1 95 23 TYR HE2 H 6.86 . 1 96 24 GLN H H 9.06 . 1 97 24 GLN HA H 4.37 . 1 98 24 GLN HB2 H 1.96 . 2 99 24 GLN HB3 H 2.26 . 2 100 25 TYR H H 8.69 . 1 101 25 TYR HA H 3.72 . 1 102 25 TYR HB2 H 2.63 . 2 103 25 TYR HB3 H 2.95 . 2 104 25 TYR HD1 H 7.00 . 1 105 25 TYR HD2 H 7.00 . 1 106 25 TYR HE1 H 6.79 . 1 107 25 TYR HE2 H 6.79 . 1 108 26 GLY H H 8.16 . 1 109 26 GLY HA2 H 3.12 . 2 110 26 GLY HA3 H 4.07 . 2 111 27 GLU H H 8.17 . 1 112 27 GLU HA H 4.28 . 1 113 27 GLU HB2 H 2.36 . 1 114 27 GLU HB3 H 2.36 . 1 115 27 GLU HG2 H 2.51 . 2 116 27 GLU HG3 H 2.62 . 2 117 28 GLU H H 8.49 . 1 118 28 GLU HA H 5.58 . 1 119 28 GLU HB2 H 1.98 . 2 120 28 GLU HB3 H 2.10 . 2 121 28 GLU HG2 H 2.50 . 1 122 28 GLU HG3 H 2.50 . 1 123 29 VAL H H 9.04 . 1 124 29 VAL HA H 4.85 . 1 125 29 VAL HG1 H 0.50 . 2 126 29 VAL HG2 H 0.66 . 2 127 30 THR H H 8.09 . 1 128 30 THR HA H 4.99 . 1 129 30 THR HB H 3.97 . 1 130 30 THR HG2 H 1.22 . 1 131 31 TYR H H 8.66 . 1 132 31 TYR HB2 H 2.33 . 2 133 31 TYR HB3 H 2.56 . 2 134 31 TYR HD1 H 6.49 . 1 135 31 TYR HD2 H 6.49 . 1 136 31 TYR HE1 H 6.64 . 1 137 31 TYR HE2 H 6.64 . 1 138 32 LYS H H 8.68 . 1 139 32 LYS HA H 4.60 . 1 140 32 LYS HB2 H 1.71 . 2 141 32 LYS HB3 H 1.79 . 2 142 32 LYS HG2 H 1.40 . 1 143 32 LYS HG3 H 1.40 . 1 144 32 LYS HD2 H 1.71 . 1 145 32 LYS HD3 H 1.71 . 1 146 32 LYS HE2 H 3.00 . 1 147 32 LYS HE3 H 3.00 . 1 148 33 CYS H H 8.73 . 1 149 33 CYS HA H 5.34 . 1 150 33 CYS HB2 H 2.67 . 2 151 33 CYS HB3 H 3.24 . 2 152 34 PHE H H 8.54 . 1 153 34 PHE HA H 4.88 . 1 154 34 PHE HB2 H 2.92 . 2 155 34 PHE HB3 H 3.65 . 2 156 34 PHE HD1 H 7.27 . 1 157 34 PHE HD2 H 7.27 . 1 158 34 PHE HE1 H 7.34 . 1 159 34 PHE HE2 H 7.34 . 1 160 35 GLU H H 8.57 . 1 161 35 GLU HA H 4.21 . 1 162 35 GLU HB2 H 2.07 . 2 163 35 GLU HB3 H 2.13 . 2 164 35 GLU HG2 H 2.41 . 1 165 35 GLU HG3 H 2.41 . 1 166 36 GLY H H 8.77 . 1 167 36 GLY HA2 H 3.48 . 2 168 36 GLY HA3 H 4.08 . 2 169 37 PHE H H 8.18 . 1 170 37 PHE HA H 4.82 . 1 171 37 PHE HB2 H 3.10 . 1 172 37 PHE HB3 H 3.10 . 1 173 37 PHE HD1 H 6.97 . 1 174 37 PHE HD2 H 6.97 . 1 175 38 GLY H H 9.67 . 1 176 38 GLY HA2 H 3.75 . 2 177 38 GLY HA3 H 4.59 . 2 178 39 ILE H H 8.27 . 1 179 39 ILE HA H 4.63 . 1 180 39 ILE HB H 1.82 . 1 181 39 ILE HG12 H 1.23 . 2 182 39 ILE HG13 H 1.59 . 2 183 39 ILE HG2 H 0.91 . 1 184 39 ILE HD1 H 0.73 . 1 185 40 ASP H H 9.00 . 1 186 40 ASP HA H 4.90 . 1 187 40 ASP HB2 H 2.60 . 2 188 40 ASP HB3 H 2.76 . 2 189 41 GLY H H 8.13 . 1 190 41 GLY HA2 H 3.66 . 2 191 41 GLY HA3 H 4.51 . 2 192 42 PRO HA H 4.40 . 1 193 42 PRO HB2 H 2.05 . 2 194 42 PRO HB3 H 2.22 . 2 195 42 PRO HD2 H 3.67 . 1 196 42 PRO HD3 H 3.67 . 1 197 43 ALA H H 8.51 . 1 198 43 ALA HA H 4.33 . 1 199 43 ALA HB H 1.65 . 1 200 44 ILE H H 6.91 . 1 201 44 ILE HA H 5.58 . 1 202 44 ILE HB H 1.78 . 1 203 44 ILE HG12 H 1.15 . 2 204 44 ILE HG13 H 1.43 . 2 205 44 ILE HG2 H 0.92 . 1 206 44 ILE HD1 H 0.84 . 1 207 45 ALA H H 8.70 . 1 208 45 ALA HA H 4.59 . 1 209 45 ALA HB H 1.46 . 1 210 46 LYS H H 9.18 . 1 211 46 LYS HA H 5.29 . 1 212 46 LYS HB2 H 1.48 . 2 213 46 LYS HB3 H 1.66 . 2 214 46 LYS HG2 H 1.07 . 2 215 46 LYS HG3 H 1.16 . 2 216 47 CYS H H 8.59 . 1 217 47 CYS HA H 3.48 . 1 218 47 CYS HB2 H 1.48 . 2 219 47 CYS HB3 H 2.62 . 2 220 48 LEU H H 8.76 . 1 221 48 LEU HA H 4.31 . 1 222 48 LEU HB2 H 1.47 . 1 223 48 LEU HB3 H 1.47 . 1 224 48 LEU HG H 1.70 . 1 225 48 LEU HD1 H 0.71 . 2 226 48 LEU HD2 H 0.80 . 2 227 49 GLY H H 7.13 . 1 228 49 GLY HA2 H 4.34 . 2 229 49 GLY HA3 H 4.48 . 2 230 50 GLU H H 7.66 . 1 231 50 GLU HA H 3.88 . 1 232 50 GLU HB2 H 2.32 . 2 233 50 GLU HB3 H 2.40 . 2 234 51 LYS H H 7.75 . 1 235 51 LYS HA H 4.60 . 1 236 51 LYS HB2 H 1.84 . 2 237 51 LYS HB3 H 1.94 . 2 238 51 LYS HG2 H 1.27 . 2 239 51 LYS HG3 H 1.37 . 2 240 52 TRP H H 8.59 . 1 241 52 TRP HA H 5.14 . 1 242 52 TRP HB2 H 2.87 . 2 243 52 TRP HB3 H 3.41 . 2 244 52 TRP HD1 H 7.22 . 1 245 52 TRP HE1 H 9.35 . 1 246 52 TRP HE3 H 7.18 . 1 247 52 TRP HZ2 H 7.07 . 1 248 52 TRP HZ3 H 6.90 . 1 249 52 TRP HH2 H 6.03 . 1 250 53 SER H H 9.01 . 1 251 53 SER HA H 4.44 . 1 252 53 SER HB2 H 4.03 . 2 253 53 SER HB3 H 4.53 . 2 254 54 HIS HB2 H 3.28 . 1 255 54 HIS HB3 H 3.28 . 1 256 54 HIS HD2 H 7.46 . 1 257 55 PRO HA H 4.38 . 1 258 55 PRO HB2 H 1.53 . 2 259 55 PRO HB3 H 1.71 . 2 260 55 PRO HG2 H 1.11 . 2 261 55 PRO HG3 H 2.47 . 2 262 55 PRO HD2 H 3.22 . 1 263 55 PRO HD3 H 3.22 . 1 264 56 PRO HB2 H 1.63 . 2 265 56 PRO HB3 H 1.70 . 2 266 56 PRO HD2 H 3.30 . 2 267 56 PRO HD3 H 3.85 . 2 268 57 SER H H 8.05 . 1 269 57 SER HB2 H 3.63 . 2 270 57 SER HB3 H 3.76 . 2 271 58 CYS H H 8.82 . 1 272 58 CYS HA H 5.08 . 1 273 58 CYS HB2 H 2.57 . 2 274 58 CYS HB3 H 2.90 . 2 275 59 ILE H H 9.26 . 1 276 59 ILE HA H 4.61 . 1 277 59 ILE HB H 2.06 . 1 278 59 ILE HG12 H 1.19 . 1 279 59 ILE HG13 H 1.19 . 1 280 59 ILE HG2 H 0.94 . 1 281 59 ILE HD1 H 1.47 . 1 stop_ save_