REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rkl_1_E DATA FIRST_RESID 286 DATA SEQUENCE KIMDRASKIE QIQKLAKYAI SALNYEDLPT AKDELTKALD LLNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 286 K HA 0.000 nan 4.320 nan 0.000 0.191 286 K C 0.000 176.601 176.600 0.002 0.000 0.988 286 K CA 0.000 56.288 56.287 0.002 0.000 0.838 286 K CB 0.000 32.501 32.500 0.001 0.000 1.064 287 I N 1.929 122.501 120.570 0.002 0.000 2.142 287 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 287 I C 2.216 178.335 176.117 0.003 0.000 1.078 287 I CA 1.296 62.598 61.300 0.003 0.000 1.343 287 I CB -0.140 37.861 38.000 0.003 0.000 1.046 287 I HN 0.212 nan 8.210 nan 0.000 0.405 288 M N -0.308 119.294 119.600 0.003 0.000 2.159 288 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 288 M C 2.000 178.302 176.300 0.004 0.000 1.063 288 M CA 1.539 56.841 55.300 0.004 0.000 1.110 288 M CB -1.333 31.269 32.600 0.004 0.000 1.374 288 M HN 0.327 nan 8.290 nan 0.000 0.411 289 D N 0.345 120.747 120.400 0.003 0.000 2.087 289 D HA -0.211 4.428 4.640 -0.000 0.000 0.192 289 D C 2.121 178.423 176.300 0.004 0.000 0.993 289 D CA 1.283 55.285 54.000 0.003 0.000 0.828 289 D CB 0.016 40.817 40.800 0.002 0.000 0.968 289 D HN 0.321 nan 8.370 nan 0.000 0.448 290 R N 0.499 121.001 120.500 0.003 0.000 2.105 290 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 290 R C 2.204 178.507 176.300 0.005 0.000 1.135 290 R CA 1.543 57.645 56.100 0.004 0.000 0.967 290 R CB -0.274 30.028 30.300 0.003 0.000 0.861 290 R HN 0.124 nan 8.270 nan 0.000 0.442 291 A N 0.084 122.907 122.820 0.005 0.000 1.933 291 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 291 A C 2.170 179.759 177.584 0.008 0.000 1.175 291 A CA 1.764 53.805 52.037 0.007 0.000 0.628 291 A CB -0.359 18.645 19.000 0.006 0.000 0.814 291 A HN 0.447 nan 8.150 nan 0.000 0.444 292 S N -0.627 115.078 115.700 0.008 0.000 2.383 292 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 292 S C 1.945 176.550 174.600 0.010 0.000 1.026 292 S CA 1.525 59.730 58.200 0.009 0.000 0.981 292 S CB -0.165 63.039 63.200 0.007 0.000 0.818 292 S HN 0.653 nan 8.310 nan 0.000 0.472 293 K N 1.112 121.516 120.400 0.007 0.000 2.057 293 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 293 K C 1.873 178.479 176.600 0.009 0.000 1.049 293 K CA 1.121 57.412 56.287 0.007 0.000 0.931 293 K CB -0.234 32.269 32.500 0.005 0.000 0.714 293 K HN 0.284 nan 8.250 nan 0.000 0.440 294 I N 1.229 121.805 120.570 0.010 0.000 2.226 294 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 294 I C 2.088 178.215 176.117 0.016 0.000 1.100 294 I CA 1.080 62.388 61.300 0.012 0.000 1.374 294 I CB -0.248 37.758 38.000 0.010 0.000 1.057 294 I HN 0.213 nan 8.210 nan 0.000 0.413 295 E N 0.469 120.679 120.200 0.017 0.000 2.085 295 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 295 E C 2.043 178.661 176.600 0.031 0.000 0.994 295 E CA 1.439 57.853 56.400 0.023 0.000 0.801 295 E CB -0.404 29.309 29.700 0.021 0.000 0.743 295 E HN 0.473 nan 8.360 nan 0.000 0.453 296 Q N 0.934 120.749 119.800 0.025 0.000 2.119 296 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 296 Q C 2.132 178.150 176.000 0.030 0.000 0.972 296 Q CA 1.094 56.913 55.803 0.027 0.000 0.847 296 Q CB -0.297 28.448 28.738 0.012 0.000 0.903 296 Q HN 0.328 nan 8.270 nan 0.000 0.433 297 I N 0.084 120.668 120.570 0.024 0.000 2.179 297 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 297 I C 2.424 178.564 176.117 0.038 0.000 1.088 297 I CA 1.462 62.777 61.300 0.025 0.000 1.357 297 I CB -0.358 37.653 38.000 0.018 0.000 1.051 297 I HN 0.295 nan 8.210 nan 0.000 0.409 298 Q N 0.628 120.450 119.800 0.037 0.000 2.084 298 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 298 Q C 2.280 178.318 176.000 0.063 0.000 0.978 298 Q CA 1.558 57.386 55.803 0.041 0.000 0.844 298 Q CB -0.194 28.562 28.738 0.030 0.000 0.898 298 Q HN 0.397 nan 8.270 nan 0.000 0.426 299 K N 0.913 121.363 120.400 0.083 0.000 2.063 299 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 299 K C 2.016 178.760 176.600 0.240 0.000 1.048 299 K CA 1.005 57.382 56.287 0.150 0.000 0.928 299 K CB -0.086 32.510 32.500 0.159 0.000 0.713 299 K HN 0.138 nan 8.250 nan 0.000 0.442 300 L N 0.462 121.776 121.223 0.153 0.000 2.042 300 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 300 L C 2.595 179.550 176.870 0.141 0.000 1.076 300 L CA 1.368 56.286 54.840 0.129 0.000 0.749 300 L CB -0.497 41.587 42.059 0.042 0.000 0.893 300 L HN 0.298 nan 8.230 nan 0.000 0.432 301 A N -0.067 122.810 122.820 0.096 0.000 1.902 301 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 301 A C 2.314 179.945 177.584 0.078 0.000 1.181 301 A CA 1.754 53.835 52.037 0.073 0.000 0.623 301 A CB -0.349 18.679 19.000 0.047 0.000 0.818 301 A HN 0.343 nan 8.150 nan 0.000 0.443 302 K N -1.743 118.704 120.400 0.078 0.000 2.097 302 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 302 K C 1.843 178.449 176.600 0.010 0.000 1.050 302 K CA 1.584 57.884 56.287 0.022 0.000 0.938 302 K CB -0.347 32.141 32.500 -0.020 0.000 0.718 302 K HN 0.603 nan 8.250 nan 0.000 0.442 303 Y N 0.931 121.242 120.300 0.019 0.000 2.224 303 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 303 Y C 2.460 178.377 175.900 0.029 0.000 1.146 303 Y CA 1.382 59.496 58.100 0.022 0.000 1.182 303 Y CB -0.234 38.233 38.460 0.013 0.000 0.983 303 Y HN 0.100 nan 8.280 nan 0.000 0.524 304 A N -0.047 122.879 122.820 0.177 0.000 1.898 304 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 304 A C 2.185 179.819 177.584 0.082 0.000 1.181 304 A CA 1.645 53.749 52.037 0.112 0.000 0.620 304 A CB -0.989 18.059 19.000 0.081 0.000 0.819 304 A HN 0.479 nan 8.150 nan 0.000 0.442 305 I N -0.674 119.932 120.570 0.061 0.000 2.226 305 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 305 I C 2.857 179.000 176.117 0.044 0.000 1.100 305 I CA 1.554 62.876 61.300 0.037 0.000 1.374 305 I CB -0.250 37.760 38.000 0.017 0.000 1.057 305 I HN 0.412 nan 8.210 nan 0.000 0.413 306 S N 0.537 116.264 115.700 0.046 0.000 2.356 306 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 306 S C 2.254 176.968 174.600 0.190 0.000 1.032 306 S CA 1.493 59.742 58.200 0.081 0.000 1.005 306 S CB -0.289 62.925 63.200 0.024 0.000 0.867 306 S HN 0.468 nan 8.310 nan 0.000 0.449 307 A N 1.279 124.201 122.820 0.170 0.000 1.940 307 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 307 A C 2.183 179.886 177.584 0.199 0.000 1.176 307 A CA 1.526 53.678 52.037 0.191 0.000 0.631 307 A CB -0.797 18.278 19.000 0.125 0.000 0.814 307 A HN 0.598 nan 8.150 nan 0.000 0.446 308 L N -0.189 121.107 121.223 0.122 0.000 2.291 308 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 308 L C 1.761 178.658 176.870 0.045 0.000 1.120 308 L CA 0.483 55.369 54.840 0.078 0.000 0.799 308 L CB -0.535 41.552 42.059 0.047 0.000 0.925 308 L HN 0.352 nan 8.230 nan 0.000 0.446 309 N N -0.383 118.330 118.700 0.022 0.000 2.443 309 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 309 N C 1.024 176.368 175.510 -0.276 0.000 1.037 309 N CA 1.261 54.230 53.050 -0.134 0.000 0.896 309 N CB -0.080 38.280 38.487 -0.212 0.000 0.959 309 N HN 0.425 nan 8.380 nan 0.000 0.442 310 Y N 0.487 120.790 120.300 0.006 0.000 2.524 310 Y HA 0.189 4.739 4.550 -0.000 0.000 0.266 310 Y C 0.125 176.029 175.900 0.008 0.000 1.180 310 Y CA -0.395 57.709 58.100 0.007 0.000 1.244 310 Y CB -0.063 38.403 38.460 0.010 0.000 1.125 310 Y HN -0.052 nan 8.280 nan 0.000 0.524 311 E N 0.524 120.790 120.200 0.109 0.000 2.403 311 E HA -0.284 4.066 4.350 -0.000 0.000 0.241 311 E C -0.586 176.068 176.600 0.089 0.000 1.201 311 E CA 0.699 57.145 56.400 0.076 0.000 0.721 311 E CB -0.897 28.832 29.700 0.048 0.000 1.245 311 E HN 0.341 nan 8.360 nan 0.000 0.392 312 D N 0.773 121.243 120.400 0.117 0.000 2.558 312 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 312 D C 1.159 177.495 176.300 0.059 0.000 1.143 312 D CA -0.056 53.994 54.000 0.083 0.000 1.010 312 D CB -0.002 40.847 40.800 0.081 0.000 1.068 312 D HN 0.272 nan 8.370 nan 0.000 0.511 313 L N 2.614 123.864 121.223 0.045 0.000 2.017 313 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 313 L C -0.489 176.397 176.870 0.028 0.000 1.073 313 L CA 1.012 55.873 54.840 0.035 0.000 0.745 313 L CB -1.657 40.418 42.059 0.027 0.000 0.894 313 L HN 0.280 nan 8.230 nan 0.000 0.432 314 P HA -0.109 nan 4.420 nan 0.000 0.217 314 P C 1.669 178.977 177.300 0.014 0.000 1.150 314 P CA 1.335 64.443 63.100 0.014 0.000 0.832 314 P CB -0.061 31.645 31.700 0.009 0.000 0.787 315 T N -0.425 114.140 114.554 0.019 0.000 2.708 315 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 315 T C 1.915 176.634 174.700 0.032 0.000 1.037 315 T CA 1.755 63.867 62.100 0.021 0.000 1.146 315 T CB -0.977 67.908 68.868 0.029 0.000 0.865 315 T HN 0.037 nan 8.240 nan 0.000 0.435 316 A N 1.511 124.358 122.820 0.045 0.000 1.933 316 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 316 A C 2.249 179.853 177.584 0.033 0.000 1.175 316 A CA 1.625 53.691 52.037 0.049 0.000 0.628 316 A CB -0.440 18.592 19.000 0.053 0.000 0.814 316 A HN 0.452 nan 8.150 nan 0.000 0.444 317 K N -0.601 119.814 120.400 0.024 0.000 2.032 317 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 317 K C 1.884 178.490 176.600 0.011 0.000 1.048 317 K CA 1.801 58.098 56.287 0.016 0.000 0.927 317 K CB -0.269 32.239 32.500 0.013 0.000 0.712 317 K HN 0.594 nan 8.250 nan 0.000 0.441 318 D N 0.557 120.961 120.400 0.006 0.000 2.117 318 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 318 D C 1.550 177.847 176.300 -0.006 0.000 0.987 318 D CA 1.353 55.351 54.000 -0.003 0.000 0.829 318 D CB 0.220 41.013 40.800 -0.011 0.000 0.961 318 D HN 0.211 nan 8.370 nan 0.000 0.460 319 E N -0.360 119.841 120.200 0.002 0.000 2.072 319 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 319 E C 2.284 178.893 176.600 0.015 0.000 0.985 319 E CA 0.618 57.020 56.400 0.004 0.000 0.801 319 E CB -0.029 29.690 29.700 0.032 0.000 0.750 319 E HN 0.369 nan 8.360 nan 0.000 0.452 320 L N 0.550 121.785 121.223 0.021 0.000 2.056 320 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 320 L C 2.492 179.369 176.870 0.011 0.000 1.078 320 L CA 1.144 55.995 54.840 0.020 0.000 0.749 320 L CB -0.539 41.533 42.059 0.021 0.000 0.901 320 L HN 0.173 nan 8.230 nan 0.000 0.433 321 T N -0.388 114.170 114.554 0.007 0.000 2.746 321 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 321 T C 1.925 176.624 174.700 -0.001 0.000 1.039 321 T CA 1.338 63.440 62.100 0.002 0.000 1.142 321 T CB -0.086 68.782 68.868 0.000 0.000 0.866 321 T HN 0.264 nan 8.240 nan 0.000 0.444 322 K N 0.949 121.345 120.400 -0.005 0.000 2.097 322 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 322 K C 2.617 179.214 176.600 -0.005 0.000 1.050 322 K CA 1.026 57.307 56.287 -0.011 0.000 0.938 322 K CB -0.219 32.267 32.500 -0.023 0.000 0.718 322 K HN 0.273 nan 8.250 nan 0.000 0.442 323 A N 1.038 123.859 122.820 0.002 0.000 1.898 323 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 323 A C 2.006 179.594 177.584 0.007 0.000 1.181 323 A CA 1.107 53.149 52.037 0.008 0.000 0.620 323 A CB -0.400 18.610 19.000 0.018 0.000 0.819 323 A HN 0.144 nan 8.150 nan 0.000 0.442 324 L N 0.031 121.258 121.223 0.006 0.000 2.072 324 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 324 L C 1.603 178.475 176.870 0.003 0.000 1.079 324 L CA 2.000 56.843 54.840 0.005 0.000 0.752 324 L CB -0.919 41.143 42.059 0.005 0.000 0.906 324 L HN 0.321 nan 8.230 nan 0.000 0.436 325 D N -1.001 119.399 120.400 0.000 0.000 2.117 325 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 325 D C 2.176 178.475 176.300 -0.001 0.000 0.987 325 D CA 0.959 54.958 54.000 -0.001 0.000 0.829 325 D CB -0.077 40.721 40.800 -0.004 0.000 0.961 325 D HN 0.175 nan 8.370 nan 0.000 0.460 326 L N 0.518 121.741 121.223 -0.002 0.000 2.046 326 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 326 L C 2.085 178.956 176.870 0.001 0.000 1.077 326 L CA 1.182 56.021 54.840 -0.001 0.000 0.747 326 L CB -0.671 41.388 42.059 -0.001 0.000 0.896 326 L HN 0.019 nan 8.230 nan 0.000 0.432 327 L N -0.314 120.911 121.223 0.003 0.000 2.131 327 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 327 L C 2.123 178.995 176.870 0.003 0.000 1.092 327 L CA 1.564 56.407 54.840 0.004 0.000 0.759 327 L CB -0.979 41.084 42.059 0.006 0.000 0.903 327 L HN 0.346 nan 8.230 nan 0.000 0.435 328 N N -0.543 118.158 118.700 0.002 0.000 2.309 328 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 328 N C 0.616 176.126 175.510 0.001 0.000 1.018 328 N CA 0.979 54.030 53.050 0.002 0.000 0.876 328 N CB -0.034 38.454 38.487 0.001 0.000 0.972 328 N HN 0.583 nan 8.380 nan 0.000 0.434 329 S N 0.000 115.700 115.700 0.000 0.000 0.000 329 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 329 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 329 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 329 S HN 0.000 nan 8.310 nan 0.000 0.000