data_7135 #Corrected using PDB structure: 2LZH_ # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.06 N/A N/A N/A -1.15 0.04 # #bmr7135.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7135.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -1.15 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.01 N/A N/A N/A +/-0.31 +/-0.02 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.909 N/A N/A N/A 0.884 0.417 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.073 N/A N/A N/A 1.573 0.126 # save_entry_information _Saveframe_category entry_information _Entry_title "Assignments of 2SSalpha in 8M urea, pH 2, 293 K" loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Collins Emily S. . 2 Wirmer Julia . . 3 Hirai Kenichi . . 4 Tachibana Hideki . . 5 Segawa Shin-ichi . . 6 Dobson Christopher M. . 7 Schwalbe Harald . . stop_ _BMRB_accession_number 7135 _BMRB_flat_file_name bmr7135.str _Entry_type new _Submission_date 2006-06-01 _Accession_date 2006-06-01 _Entry_origination author _NMR_STAR_version 2.1.1 _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" 216 "15N chemical shifts" 108 stop_ loop_ _Related_BMRB_accession_number _Relationship 7136 2SSbeta stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Characterisation of Disulfide Bond Dynamics in Non-Native States of Lysozyme and its Disulfide Deletion Mutants by NMR ; _Citation_status published _Citation_type journal _PubMed_ID 16138305 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Collins Emily S. . 2 Wirmer Julia . . 3 Hirai Kenichi . . 4 Tachibana Hideki . . 5 Segawa Shin-ichi . . 6 Dobson Christopher M. . 7 Schwalbe Harald . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 6 _Journal_issue 9 _Page_first 1619 _Page_last 1627 _Year 2005 save_ save_assembly _Saveframe_category molecular_system _Mol_system_name 2SS(alpha) _Abbreviation_common 2SS(alpha) loop_ _Mol_system_component_name _Mol_label 2SS(alpha) $2SS(alpha) stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state unknown save_ save_2SS(alpha) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2SS(alpha) _Mol_thiol_state unknown _Residue_count 129 _Mol_residue_sequence ; KVFGRCELAAAMKRHGLDNY RGYSLGNWVCAAKFESNFNT EATNRNTDGSTDYGILQINS RWWANDGRTPGSRNLANIPA SALLSSDITASVNAAKKIVS DGNGMNAWVAWRNRCKGTDV EAWIRGCRL ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 VAL 3 PHE 4 GLY 5 ARG 6 CYS 7 GLU 8 LEU 9 ALA 10 ALA 11 ALA 12 MET 13 LYS 14 ARG 15 HIS 16 GLY 17 LEU 18 ASP 19 ASN 20 TYR 21 ARG 22 GLY 23 TYR 24 SER 25 LEU 26 GLY 27 ASN 28 TRP 29 VAL 30 CYS 31 ALA 32 ALA 33 LYS 34 PHE 35 GLU 36 SER 37 ASN 38 PHE 39 ASN 40 THR 41 GLU 42 ALA 43 THR 44 ASN 45 ARG 46 ASN 47 THR 48 ASP 49 GLY 50 SER 51 THR 52 ASP 53 TYR 54 GLY 55 ILE 56 LEU 57 GLN 58 ILE 59 ASN 60 SER 61 ARG 62 TRP 63 TRP 64 ALA 65 ASN 66 ASP 67 GLY 68 ARG 69 THR 70 PRO 71 GLY 72 SER 73 ARG 74 ASN 75 LEU 76 ALA 77 ASN 78 ILE 79 PRO 80 ALA 81 SER 82 ALA 83 LEU 84 LEU 85 SER 86 SER 87 ASP 88 ILE 89 THR 90 ALA 91 SER 92 VAL 93 ASN 94 ALA 95 ALA 96 LYS 97 LYS 98 ILE 99 VAL 100 SER 101 ASP 102 GLY 103 ASN 104 GLY 105 MET 106 ASN 107 ALA 108 TRP 109 VAL 110 ALA 111 TRP 112 ARG 113 ASN 114 ARG 115 CYS 116 LYS 117 GLY 118 THR 119 ASP 120 VAL 121 GLU 122 ALA 123 TRP 124 ILE 125 ARG 126 GLY 127 CYS 128 ARG 129 LEU stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $2SS(alpha) Hen 9031 Eukaryota Metazoa Gallus gallus egg-white stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $2SS(alpha) "recombinant technology" ? ? ? ? ? stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2SS(alpha) 1 mM ? urea 8 M ? D2O 10 % ? stop_ save_ save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2 0 pH temperature 293 0 K stop_ save_ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 2SS(alpha) 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 3 PHE HA H 4.57 . . 2 4 GLY H H 8.36 . . 3 4 GLY HA2 H 3.92 . . 4 4 GLY N N 109.60 . . 5 5 ARG H H 8.28 . . 6 5 ARG HA H 4.29 . . 8 6 CYS H H 8.60 . . 9 6 CYS HA H 4.60 . . 10 6 CYS N N 118.98 . . 11 8 LEU H H 8.27 . . 12 8 LEU HA H 4.32 . . 13 8 LEU N N 123.10 . . 14 9 ALA H H 8.27 . . 15 9 ALA HA H 4.22 . . 16 9 ALA N N 124.10 . . 17 10 ALA H H 8.20 . . 18 10 ALA HA H 4.24 . . 19 10 ALA N N 122.85 . . 20 11 ALA H H 8.12 . . 21 11 ALA HA H 4.17 . . 22 11 ALA N N 121.66 . . 23 12 MET H H 8.17 . . 24 12 MET HA H 4.21 . . 25 12 MET N N 118.52 . . 26 13 LYS H H 8.31 . . 27 13 LYS HA H 4.30 . . 28 13 LYS N N 121.88 . . 29 14 ARG H H 8.30 . . 30 14 ARG HA H 4.21 . . 31 14 ARG N N 121.39 . . 32 15 HIS H H 8.61 . . 33 15 HIS HA H 4.66 . . 34 15 HIS N N 118.83 . . 35 16 GLY H H 8.42 . . 36 16 GLY HA2 H 3.92 . . 37 16 GLY N N 109.56 . . 38 17 LEU H H 8.22 . . 39 17 LEU HA H 4.30 . . 40 17 LEU N N 120.86 . . 41 18 ASP H H 8.55 . . 42 18 ASP HA H 4.62 . . 43 18 ASP N N 118.70 . . 44 19 ASN H H 8.37 . . 45 19 ASN HA H 4.62 . . 46 19 ASN N N 118.68 . . 47 20 TYR H H 8.05 . . 48 20 TYR HA H 4.46 . . 49 20 TYR N N 120.04 . . 50 21 ARG H H 8.27 . . 51 21 ARG HA H 4.17 . . 52 21 ARG N N 122.76 . . 53 22 GLY H H 7.68 . . 54 22 GLY HA2 H 3.75 . . 55 22 GLY N N 108.13 . . 56 23 TYR H H 7.98 . . 57 23 TYR HA H 4.53 . . 58 23 TYR N N 119.03 . . 59 24 SER H H 8.33 . . 60 24 SER HA H 4.51 . . 61 24 SER N N 116.88 . . 62 25 LEU H H 8.22 . . 63 25 LEU HA H 4.27 . . 64 25 LEU N N 123.53 . . 65 26 GLY H H 8.19 . . 66 26 GLY HA2 H 3.73 . . 67 26 GLY N N 107.82 . . 68 27 ASN H H 8.17 . . 69 27 ASN HA H 4.60 . . 70 27 ASN N N 117.83 . . 71 28 TRP H H 8.02 . . 72 28 TRP HA H 4.55 . . 73 28 TRP N N 120.78 . . 74 29 VAL H H 7.98 . . 75 29 VAL N N 119.98 . . 76 30 CYS H H 8.29 . . 77 30 CYS N N 122.59 . . 78 31 ALA H H 8.15 . . 79 31 ALA HA H 4.25 . . 80 31 ALA N N 125.49 . . 81 32 ALA H H 8.13 . . 82 32 ALA HA H 4.19 . . 83 32 ALA N N 122.84 . . 84 33 LYS H H 8.19 . . 85 33 LYS HA H 4.58 . . 86 33 LYS N N 119.54 . . 87 34 PHE H H 8.21 . . 88 34 PHE HA H 4.53 . . 89 34 PHE N N 120.58 . . 90 35 GLU H H 8.22 . . 91 35 GLU HA H 4.30 . . 92 35 GLU N N 121.63 . . 93 36 SER H H 8.29 . . 94 36 SER HA H 4.33 . . 95 36 SER N N 116.33 . . 96 37 ASN H H 8.43 . . 97 37 ASN HA H 4.65 . . 98 37 ASN N N 119.84 . . 99 38 PHE H H 8.19 . . 100 38 PHE HA H 4.35 . . 101 38 PHE N N 119.79 . . 102 39 ASN H H 8.39 . . 103 39 ASN HA H 4.68 . . 104 39 ASN N N 119.75 . . 105 40 THR H H 8.12 . . 106 40 THR HA H 4.24 . . 107 40 THR N N 113.65 . . 108 41 GLU H H 8.36 . . 109 41 GLU HA H 4.23 . . 110 41 GLU N N 121.24 . . 111 42 ALA H H 8.27 . . 112 42 ALA HA H 4.24 . . 113 42 ALA N N 124.32 . . 114 43 THR H H 8.09 . . 115 43 THR HA H 4.26 . . 116 43 THR N N 112.08 . . 117 44 ASN H H 8.39 . . 118 44 ASN HA H 4.74 . . 119 44 ASN N N 120.27 . . 120 45 ARG H H 8.35 . . 121 45 ARG HA H 4.23 . . 122 45 ARG N N 120.83 . . 123 46 ASN H H 8.49 . . 124 46 ASN HA H 4.71 . . 125 46 ASN N N 119.12 . . 126 47 THR H H 8.15 . . 127 47 THR HA H 4.29 . . 128 47 THR N N 113.17 . . 129 48 ASP H H 8.48 . . 130 48 ASP HA H 4.73 . . 131 48 ASP N N 119.99 . . 132 49 GLY H H 8.32 . . 133 49 GLY HA2 H 3.93 . . 134 49 GLY N N 108.55 . . 135 50 SER H H 8.17 . . 136 50 SER HA H 4.44 . . 137 50 SER N N 114.68 . . 138 51 THR H H 8.23 . . 139 51 THR HA H 4.21 . . 140 51 THR N N 114.91 . . 141 52 ASP H H 8.37 . . 142 52 ASP HA H 4.66 . . 143 52 ASP N N 120.39 . . 144 53 TYR H H 8.14 . . 145 53 TYR HA H 4.43 . . 146 53 TYR N N 120.26 . . 147 54 GLY H H 8.22 . . 148 54 GLY HA2 H 3.83 . . 149 54 GLY N N 109.05 . . 150 55 ILE H H 7.88 . . 151 55 ILE HA H 4.10 . . 152 55 ILE N N 119.01 . . 153 56 LEU H H 8.23 . . 154 56 LEU HA H 4.28 . . 155 56 LEU N N 125.20 . . 156 57 GLN H H 8.41 . . 157 57 GLN HA H 4.28 . . 158 57 GLN N N 121.63 . . 159 58 ILE H H 8.25 . . 160 58 ILE HA H 4.06 . . 161 58 ILE N N 121.64 . . 162 59 ASN H H 8.44 . . 163 59 ASN HA H 4.70 . . 164 59 ASN N N 122.09 . . 165 60 SER H H 8.25 . . 166 60 SER HA H 4.22 . . 167 60 SER N N 115.93 . . 168 61 ARG H H 8.44 . . 169 61 ARG HA H 4.00 . . 170 61 ARG N N 121.66 . . 171 62 TRP H H 7.86 . . 172 62 TRP HA H 4.47 . . 173 62 TRP N N 120.36 . . 174 63 TRP H H 7.48 . . 175 63 TRP HA H 4.43 . . 176 63 TRP N N 120.86 . . 177 64 ALA H H 7.77 . . 178 64 ALA HA H 4.04 . . 180 65 ASN H H 7.99 . . 181 65 ASN HA H 4.54 . . 182 65 ASN N N 116.77 . . 183 66 ASP HA H 4.62 . . 184 67 GLY H H 8.29 . . 185 67 GLY HA2 H 3.82 . . 187 71 GLY H H 8.37 . . 188 71 GLY HA2 H 3.89 . . 189 71 GLY N N 108.48 . . 190 72 SER H H 8.12 . . 191 72 SER HA H 4.38 . . 193 73 ARG H H 8.44 . . 194 73 ARG HA H 4.33 . . 196 77 ASN HA H 4.60 . . 197 78 ILE H H 7.98 . . 198 78 ILE HA H 4.36 . . 199 78 ILE N N 121.43 . . 200 80 ALA H H 8.29 . . 201 80 ALA HA H 4.34 . . 203 81 SER H H 8.20 . . 204 81 SER HA H 4.18 . . 206 84 LEU H H 8.12 . . 207 84 LEU HA H 4.40 . . 209 85 SER H H 8.18 . . 210 85 SER HA H 4.34 . . 212 88 ILE H H 7.98 . . 213 88 ILE HA H 4.26 . . 214 88 ILE N N 119.98 . . 215 89 THR H H 8.27 . . 216 89 THR HA H 4.30 . . 217 89 THR N N 114.72 . . 218 90 ALA H H 8.11 . . 219 90 ALA HA H 4.30 . . 220 90 ALA N N 124.92 . . 221 91 SER H H 8.14 . . 222 91 SER HA H 4.30 . . 223 91 SER N N 116.98 . . 224 92 VAL H H 8.01 . . 225 92 VAL HA H 4.14 . . 227 93 ASN H H 8.34 . . 228 93 ASN HA H 4.68 . . 230 97 LYS H H 8.13 . . 231 97 LYS HA H 4.21 . . 232 97 LYS N N 120.05 . . 233 98 ILE H H 8.35 . . 234 98 ILE HA H 4.23 . . 235 98 ILE N N 123.14 . . 236 99 VAL H H 8.29 . . 237 99 VAL HA H 4.12 . . 238 99 VAL N N 124.53 . . 239 100 SER H H 8.42 . . 240 100 SER HA H 4.45 . . 241 100 SER N N 119.05 . . 242 101 ASP H H 8.52 . . 243 101 ASP HA H 4.69 . . 244 101 ASP N N 120.76 . . 245 102 GLY H H 8.34 . . 246 102 GLY HA2 H 3.88 . . 247 102 GLY N N 108.42 . . 248 103 ASN H H 8.30 . . 249 103 ASN HA H 4.68 . . 250 103 ASN N N 117.79 . . 251 104 GLY H H 8.38 . . 252 104 GLY HA2 H 3.90 . . 253 104 GLY N N 108.41 . . 254 105 MET H H 8.21 . . 255 105 MET HA H 4.35 . . 256 105 MET N N 118.95 . . 257 106 ASN H H 8.46 . . 258 106 ASN HA H 4.57 . . 259 106 ASN N N 118.93 . . 260 107 ALA H H 8.17 . . 261 107 ALA HA H 4.14 . . 262 107 ALA N N 123.33 . . 263 108 TRP H H 8.09 . . 264 108 TRP HA H 4.53 . . 265 108 TRP N N 119.38 . . 266 109 VAL H H 7.77 . . 267 109 VAL HA H 3.80 . . 268 109 VAL N N 120.97 . . 269 110 ALA H H 8.01 . . 270 110 ALA HA H 4.06 . . 271 110 ALA N N 125.27 . . 272 111 TRP H H 7.96 . . 273 111 TRP HA H 4.46 . . 274 111 TRP N N 119.20 . . 275 112 ARG H H 7.94 . . 276 112 ARG HA H 4.00 . . 277 112 ARG N N 120.73 . . 278 113 ASN H H 8.06 . . 279 113 ASN HA H 4.49 . . 280 113 ASN N N 117.95 . . 281 114 ARG H H 8.36 . . 282 114 ARG HA H 4.05 . . 284 115 CYS H H 8.34 . . 285 115 CYS HA H 4.61 . . 286 115 CYS N N 118.17 . . 287 117 GLY H H 8.32 . . 288 117 GLY HA2 H 3.92 . . 289 117 GLY N N 109.61 . . 290 118 THR H H 8.04 . . 291 118 THR HA H 4.32 . . 292 118 THR N N 112.53 . . 293 119 ASP H H 8.51 . . 294 119 ASP HA H 4.75 . . 295 119 ASP N N 120.78 . . 296 120 VAL H H 8.07 . . 297 120 VAL HA H 3.99 . . 298 120 VAL N N 119.98 . . 299 121 GLU H H 8.34 . . 300 121 GLU HA H 4.23 . . 301 121 GLU N N 122.75 . . 302 122 ALA H H 8.15 . . 303 122 ALA HA H 4.20 . . 304 122 ALA N N 123.89 . . 305 123 TRP H H 8.05 . . 306 123 TRP HA H 4.67 . . 307 123 TRP N N 119.38 . . 308 124 ILE H H 8.02 . . 309 124 ILE HA H 4.06 . . 310 124 ILE N N 122.07 . . 311 125 ARG H H 8.25 . . 312 125 ARG HA H 4.16 . . 313 125 ARG N N 124.18 . . 314 126 GLY H H 8.29 . . 315 126 GLY HA2 H 3.98 . . 316 126 GLY N N 108.90 . . 317 127 CYS H H 8.22 . . 318 127 CYS HA H 4.61 . . 319 127 CYS N N 117.83 . . 320 128 ARG H H 8.55 . . 321 128 ARG HA H 4.28 . . 323 129 LEU H H 8.42 . . stop_ save_