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 2j05_1_A DATA FIRST_RESID 278 DATA SEQUENCE SHXRRRVRAI LPYTKVPDTD EISFLKGDXF IVHNELEDGW XWVTNLRTDE DATA SEQUENCE QGLIVEDLVE EVGR 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 278 S HA 0.000 nan 4.470 nan 0.000 0.327 278 S C 0.000 174.435 174.600 -0.275 0.000 1.055 278 S CA 0.000 58.043 58.200 -0.262 0.000 1.107 278 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 282 R N 1.046 121.561 120.500 0.025 0.000 2.854 282 R HA 0.436 4.775 4.340 -0.001 0.000 0.271 282 R C -0.445 175.846 176.300 -0.015 0.000 0.996 282 R CA -1.000 55.111 56.100 0.017 0.000 0.961 282 R CB 1.805 32.133 30.300 0.047 0.000 1.182 282 R HN 0.016 nan 8.270 nan 0.000 0.479 283 R N 1.169 121.657 120.500 -0.019 0.000 2.254 283 R HA 0.417 4.757 4.340 -0.001 0.000 0.318 283 R C -0.322 175.949 176.300 -0.047 0.000 1.031 283 R CA -0.450 55.630 56.100 -0.034 0.000 0.905 283 R CB 0.761 31.041 30.300 -0.033 0.000 1.050 283 R HN 0.474 nan 8.270 nan 0.000 0.456 284 V N 1.179 121.065 119.914 -0.046 0.000 2.960 284 V HA 0.696 4.816 4.120 -0.001 0.000 0.315 284 V C -0.780 175.318 176.094 0.007 0.000 1.087 284 V CA -1.172 61.080 62.300 -0.079 0.000 0.982 284 V CB 1.902 33.603 31.823 -0.204 0.000 1.039 284 V HN 0.851 nan 8.190 nan 0.000 0.437 285 R N 1.741 122.224 120.500 -0.027 0.000 2.621 285 R HA 0.784 5.124 4.340 -0.001 0.000 0.292 285 R C -0.205 176.105 176.300 0.016 0.000 0.969 285 R CA -0.259 55.840 56.100 -0.001 0.000 0.887 285 R CB 1.946 32.224 30.300 -0.036 0.000 1.180 285 R HN 1.269 nan 8.270 nan 0.000 0.450 286 A N 4.929 127.801 122.820 0.088 0.000 2.492 286 A HA 0.159 4.478 4.320 -0.001 0.000 0.254 286 A C 1.200 178.843 177.584 0.097 0.000 1.091 286 A CA -0.251 51.848 52.037 0.105 0.000 0.768 286 A CB -0.251 18.892 19.000 0.239 0.000 1.028 286 A HN 0.895 nan 8.150 nan 0.000 0.498 287 I N -0.079 120.540 120.570 0.083 0.000 3.603 287 I HA 0.403 4.572 4.170 -0.001 0.000 0.297 287 I C -0.191 175.982 176.117 0.093 0.000 1.269 287 I CA 0.278 61.614 61.300 0.061 0.000 1.361 287 I CB -0.195 37.819 38.000 0.023 0.000 1.063 287 I HN 0.405 nan 8.210 nan 0.000 0.448 288 L N 0.961 122.282 121.223 0.163 0.000 2.568 288 L HA 0.576 4.915 4.340 -0.001 0.000 0.257 288 L C -2.703 174.311 176.870 0.240 0.000 1.024 288 L CA -1.891 53.042 54.840 0.155 0.000 0.854 288 L CB 2.542 44.670 42.059 0.114 0.000 1.460 288 L HN -0.211 nan 8.230 nan 0.000 0.409 289 P HA 0.235 nan 4.420 nan 0.000 0.276 289 P C -1.887 175.340 177.300 -0.120 0.000 1.261 289 P CA -0.238 62.892 63.100 0.049 0.000 0.800 289 P CB 1.336 33.044 31.700 0.014 0.000 1.066 290 Y N -1.188 118.740 120.300 -0.621 0.000 2.482 290 Y HA 0.357 4.907 4.550 0.000 0.000 0.334 290 Y C -1.274 174.349 175.900 -0.461 0.000 1.091 290 Y CA -0.276 57.435 58.100 -0.649 0.000 1.027 290 Y CB 1.611 39.380 38.460 -1.151 0.000 1.306 290 Y HN 0.196 nan 8.280 nan 0.000 0.446 291 T N 6.299 120.289 114.554 -0.939 0.000 2.779 291 T HA 0.350 4.699 4.350 -0.001 0.000 0.280 291 T C -0.825 173.387 174.700 -0.813 0.000 0.987 291 T CA -0.988 60.746 62.100 -0.610 0.000 0.966 291 T CB 0.673 69.318 68.868 -0.372 0.000 0.933 291 T HN 0.603 nan 8.240 nan 0.000 0.442 292 K N 1.774 121.975 120.400 -0.332 0.000 2.319 292 K HA 0.383 4.702 4.320 -0.001 0.000 0.265 292 K C -0.342 176.209 176.600 -0.081 0.000 1.000 292 K CA -0.716 55.530 56.287 -0.069 0.000 0.943 292 K CB 0.338 32.895 32.500 0.095 0.000 0.950 292 K HN 0.203 nan 8.250 nan 0.000 0.485 293 V N 3.928 123.856 119.914 0.024 0.000 2.508 293 V HA 0.100 4.219 4.120 -0.001 0.000 0.281 293 V C -1.975 174.121 176.094 0.003 0.000 1.041 293 V CA -1.601 60.702 62.300 0.004 0.000 1.016 293 V CB 0.548 32.387 31.823 0.028 0.000 0.984 293 V HN 0.809 nan 8.190 nan 0.000 0.478 294 P HA 0.103 nan 4.420 nan 0.000 0.267 294 P C 0.058 177.360 177.300 0.003 0.000 1.200 294 P CA 0.331 63.430 63.100 -0.003 0.000 0.772 294 P CB 0.215 31.910 31.700 -0.010 0.000 0.855 295 D N -1.348 119.059 120.400 0.011 0.000 3.041 295 D HA -0.117 4.523 4.640 -0.001 0.000 0.220 295 D C 0.240 176.547 176.300 0.011 0.000 1.157 295 D CA 1.627 55.634 54.000 0.011 0.000 0.876 295 D CB -1.768 39.034 40.800 0.003 0.000 1.107 295 D HN 0.559 nan 8.370 nan 0.000 0.422 296 T N -3.861 110.705 114.554 0.020 0.000 2.883 296 T HA 0.502 4.851 4.350 -0.001 0.000 0.284 296 T C 0.278 175.015 174.700 0.062 0.000 1.041 296 T CA -0.743 61.366 62.100 0.016 0.000 1.007 296 T CB 2.315 71.173 68.868 -0.017 0.000 1.220 296 T HN -0.233 nan 8.240 nan 0.000 0.552 297 D N 0.479 120.933 120.400 0.091 0.000 2.491 297 D HA 0.198 4.837 4.640 -0.001 0.000 0.228 297 D C 0.012 176.431 176.300 0.199 0.000 1.183 297 D CA -0.031 54.076 54.000 0.179 0.000 0.827 297 D CB 0.470 41.439 40.800 0.282 0.000 0.989 297 D HN 0.567 nan 8.370 nan 0.000 0.494 298 E N 0.742 121.035 120.200 0.155 0.000 2.392 298 E HA 0.292 4.641 4.350 -0.001 0.000 0.259 298 E C 0.477 177.217 176.600 0.234 0.000 1.108 298 E CA -0.101 56.439 56.400 0.232 0.000 0.916 298 E CB 1.379 31.258 29.700 0.298 0.000 0.989 298 E HN 0.235 nan 8.360 nan 0.000 0.432 299 I N -1.892 118.852 120.570 0.290 0.000 2.603 299 I HA 0.456 4.625 4.170 -0.001 0.000 0.300 299 I C -0.290 176.058 176.117 0.384 0.000 1.017 299 I CA -0.962 60.502 61.300 0.275 0.000 1.098 299 I CB 2.074 40.213 38.000 0.233 0.000 1.279 299 I HN 0.172 nan 8.210 nan 0.000 0.437 300 S N 4.162 120.006 115.700 0.241 0.000 2.601 300 S HA 0.752 5.222 4.470 -0.001 0.000 0.271 300 S C -0.562 174.197 174.600 0.266 0.000 1.305 300 S CA -0.351 57.922 58.200 0.120 0.000 1.022 300 S CB 0.778 63.983 63.200 0.009 0.000 0.940 300 S HN 0.575 nan 8.310 nan 0.000 0.525 301 F N -0.872 119.206 119.950 0.213 0.000 2.741 301 F HA 0.703 5.230 4.527 0.000 0.000 0.313 301 F C -1.685 174.204 175.800 0.147 0.000 1.153 301 F CA -1.499 56.622 58.000 0.201 0.000 0.931 301 F CB 0.614 39.840 39.000 0.377 0.000 1.335 301 F HN 0.287 nan 8.300 nan 0.000 0.460 302 L N 1.992 123.454 121.223 0.400 0.000 2.344 302 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 302 L C -0.197 176.849 176.870 0.294 0.000 1.035 302 L CA -1.341 53.641 54.840 0.238 0.000 0.807 302 L CB 1.886 44.016 42.059 0.118 0.000 1.237 302 L HN 0.783 nan 8.230 nan 0.000 0.442 303 K N 0.387 120.904 120.400 0.196 0.000 2.436 303 K HA 0.318 4.637 4.320 -0.001 0.000 0.275 303 K C 0.793 177.453 176.600 0.100 0.000 0.999 303 K CA 0.352 56.740 56.287 0.168 0.000 0.980 303 K CB 0.366 32.929 32.500 0.105 0.000 0.919 303 K HN 0.811 nan 8.250 nan 0.000 0.484 304 G N 1.505 110.347 108.800 0.071 0.000 2.241 304 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 304 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 304 G C -0.140 174.722 174.900 -0.062 0.000 0.998 304 G CA 0.273 45.376 45.100 0.005 0.000 0.621 304 G HN 0.751 nan 8.290 nan 0.000 0.519 308 I N 2.782 123.319 120.570 -0.055 0.000 2.378 308 I HA 0.396 4.566 4.170 -0.001 0.000 0.291 308 I C -0.409 175.468 176.117 -0.400 0.000 0.992 308 I CA -0.925 60.274 61.300 -0.168 0.000 1.154 308 I CB 1.562 39.491 38.000 -0.119 0.000 1.315 308 I HN 0.268 nan 8.210 nan 0.000 0.448 309 V N 7.074 126.833 119.914 -0.259 0.000 2.455 309 V HA 0.147 4.266 4.120 -0.001 0.000 0.273 309 V C 1.158 177.149 176.094 -0.172 0.000 1.045 309 V CA -0.209 61.956 62.300 -0.226 0.000 0.976 309 V CB 0.460 32.246 31.823 -0.062 0.000 0.993 309 V HN 0.641 nan 8.190 nan 0.000 0.475 310 H N 3.053 122.189 119.070 0.111 0.000 2.476 310 H HA 0.262 4.817 4.556 -0.001 0.000 0.292 310 H C 0.177 175.605 175.328 0.167 0.000 1.019 310 H CA 0.351 56.494 56.048 0.159 0.000 1.330 310 H CB 0.564 30.481 29.762 0.258 0.000 1.451 310 H HN 0.589 nan 8.280 nan 0.000 0.535 311 N N 0.478 119.361 118.700 0.304 0.000 2.287 311 N HA 0.207 4.947 4.740 -0.001 0.000 0.289 311 N C -1.174 174.440 175.510 0.174 0.000 1.066 311 N CA -0.493 52.689 53.050 0.219 0.000 0.841 311 N CB 2.574 41.197 38.487 0.227 0.000 1.599 311 N HN 0.022 nan 8.380 nan 0.000 0.476 312 E N 1.579 121.850 120.200 0.118 0.000 2.129 312 E HA 0.373 4.722 4.350 -0.001 0.000 0.268 312 E C -0.585 176.071 176.600 0.094 0.000 0.900 312 E CA -0.545 55.913 56.400 0.096 0.000 0.755 312 E CB 1.551 31.284 29.700 0.055 0.000 1.117 312 E HN 0.321 nan 8.360 nan 0.000 0.410 313 L N 2.294 123.591 121.223 0.123 0.000 2.399 313 L HA 0.192 4.531 4.340 -0.001 0.000 0.266 313 L C 1.356 178.284 176.870 0.096 0.000 1.114 313 L CA -0.327 54.582 54.840 0.115 0.000 0.804 313 L CB 0.616 42.770 42.059 0.158 0.000 1.146 313 L HN 0.657 nan 8.230 nan 0.000 0.451 314 E N 0.425 120.669 120.200 0.074 0.000 2.352 314 E HA -0.111 4.238 4.350 -0.001 0.000 0.197 314 E C -0.184 176.460 176.600 0.073 0.000 1.224 314 E CA 0.298 56.733 56.400 0.057 0.000 1.118 314 E CB -0.235 29.488 29.700 0.039 0.000 1.198 314 E HN 0.708 nan 8.360 nan 0.000 0.454 315 D N -1.429 119.041 120.400 0.116 0.000 2.538 315 D HA 0.107 4.746 4.640 -0.001 0.000 0.241 315 D C 1.223 177.608 176.300 0.141 0.000 1.297 315 D CA 0.201 54.290 54.000 0.148 0.000 0.804 315 D CB 0.252 41.181 40.800 0.215 0.000 1.122 315 D HN 0.283 nan 8.370 nan 0.000 0.519 316 G N 0.221 109.066 108.800 0.075 0.000 2.254 316 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.225 316 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.225 316 G C 0.000 174.817 174.900 -0.138 0.000 1.003 316 G CA -0.084 44.982 45.100 -0.056 0.000 0.622 316 G HN 0.204 nan 8.290 nan 0.000 0.507 320 V N 1.341 121.003 119.914 -0.421 0.000 3.165 320 V HA 0.843 4.963 4.120 -0.001 0.000 0.309 320 V C -0.949 174.949 176.094 -0.326 0.000 1.267 320 V CA -0.734 61.329 62.300 -0.394 0.000 1.067 320 V CB 1.773 33.410 31.823 -0.311 0.000 1.082 320 V HN 0.387 nan 8.190 nan 0.000 0.451 321 T N 2.744 117.196 114.554 -0.169 0.000 2.807 321 T HA 0.435 4.784 4.350 -0.001 0.000 0.279 321 T C -0.529 174.202 174.700 0.053 0.000 0.993 321 T CA -0.225 61.881 62.100 0.010 0.000 0.970 321 T CB 0.906 69.871 68.868 0.162 0.000 0.950 321 T HN 0.908 nan 8.240 nan 0.000 0.441 322 N N 3.437 122.167 118.700 0.050 0.000 2.411 322 N HA 0.155 4.895 4.740 -0.001 0.000 0.259 322 N C 1.010 176.411 175.510 -0.181 0.000 1.103 322 N CA -0.279 52.682 53.050 -0.147 0.000 0.954 322 N CB 0.669 39.117 38.487 -0.066 0.000 1.085 322 N HN 0.570 nan 8.380 nan 0.000 0.485 323 L N 3.045 124.109 121.223 -0.265 0.000 2.275 323 L HA -0.055 4.285 4.340 -0.001 0.000 0.215 323 L C 2.419 179.205 176.870 -0.139 0.000 1.119 323 L CA 0.721 55.463 54.840 -0.163 0.000 0.790 323 L CB -0.132 41.828 42.059 -0.164 0.000 0.919 323 L HN 0.574 nan 8.230 nan 0.000 0.443 324 R N 0.116 120.509 120.500 -0.178 0.000 2.066 324 R HA -0.106 4.234 4.340 -0.001 0.000 0.224 324 R C 2.277 178.535 176.300 -0.069 0.000 1.122 324 R CA 1.749 57.779 56.100 -0.117 0.000 0.974 324 R CB -0.059 30.164 30.300 -0.127 0.000 0.871 324 R HN 0.364 nan 8.270 nan 0.000 0.435 325 T N -2.595 111.922 114.554 -0.062 0.000 3.065 325 T HA 0.099 4.448 4.350 -0.001 0.000 0.252 325 T C 0.311 175.005 174.700 -0.010 0.000 1.099 325 T CA 0.418 62.505 62.100 -0.021 0.000 1.063 325 T CB 0.191 69.062 68.868 0.006 0.000 0.948 325 T HN 0.291 nan 8.240 nan 0.000 0.506 326 D N 1.828 122.215 120.400 -0.021 0.000 3.076 326 D HA -0.130 4.510 4.640 -0.001 0.000 0.218 326 D C 0.095 176.403 176.300 0.013 0.000 1.156 326 D CA 1.269 55.268 54.000 -0.002 0.000 0.921 326 D CB -1.266 39.536 40.800 0.004 0.000 1.113 326 D HN 0.921 nan 8.370 nan 0.000 0.418 327 E N 0.336 120.543 120.200 0.012 0.000 2.277 327 E HA 0.492 4.842 4.350 -0.001 0.000 0.274 327 E C -0.225 176.358 176.600 -0.028 0.000 1.022 327 E CA -0.579 55.830 56.400 0.015 0.000 0.853 327 E CB 1.109 30.829 29.700 0.034 0.000 1.086 327 E HN -0.126 nan 8.360 nan 0.000 0.397 328 Q N 0.476 120.232 119.800 -0.072 0.000 2.235 328 Q HA 0.731 5.071 4.340 -0.001 0.000 0.256 328 Q C -0.375 175.293 176.000 -0.553 0.000 0.951 328 Q CA -0.020 55.597 55.803 -0.310 0.000 0.890 328 Q CB 2.202 30.848 28.738 -0.153 0.000 1.279 328 Q HN 0.828 nan 8.270 nan 0.000 0.444 329 G N 0.055 108.209 108.800 -1.076 0.000 2.342 329 G HA2 0.361 4.321 3.960 -0.001 0.000 0.297 329 G HA3 0.361 4.321 3.960 -0.001 0.000 0.297 329 G C -1.838 172.743 174.900 -0.532 0.000 1.313 329 G CA -1.003 43.615 45.100 -0.803 0.000 0.830 329 G HN 0.412 nan 8.290 nan 0.000 0.506 330 L N 0.909 122.147 121.223 0.024 0.000 2.312 330 L HA 0.754 5.093 4.340 -0.001 0.000 0.281 330 L C 0.368 177.408 176.870 0.284 0.000 1.070 330 L CA -0.755 54.243 54.840 0.263 0.000 0.805 330 L CB 1.292 43.581 42.059 0.382 0.000 1.174 330 L HN 0.680 nan 8.230 nan 0.000 0.434 331 I N 0.418 121.084 120.570 0.160 0.000 2.969 331 I HA 0.650 4.820 4.170 -0.001 0.000 0.307 331 I C -1.193 174.684 176.117 -0.401 0.000 1.149 331 I CA -0.998 60.240 61.300 -0.103 0.000 1.008 331 I CB 2.373 40.038 38.000 -0.559 0.000 1.232 331 I HN 0.263 nan 8.210 nan 0.000 0.435 332 V N 3.726 123.090 119.914 -0.916 0.000 2.532 332 V HA 0.246 4.365 4.120 -0.001 0.000 0.295 332 V C 1.190 176.907 176.094 -0.627 0.000 1.041 332 V CA 0.005 61.610 62.300 -1.158 0.000 0.926 332 V CB 1.586 32.310 31.823 -1.832 0.000 0.992 332 V HN 1.042 nan 8.190 nan 0.000 0.457 333 E N 1.991 121.926 120.200 -0.443 0.000 2.209 333 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 333 E C 0.863 177.328 176.600 -0.226 0.000 0.993 333 E CA 1.929 58.176 56.400 -0.256 0.000 0.819 333 E CB -0.107 29.568 29.700 -0.041 0.000 0.745 333 E HN 0.858 nan 8.360 nan 0.000 0.477 334 D N 1.042 121.293 120.400 -0.248 0.000 2.263 334 D HA -0.085 4.555 4.640 -0.001 0.000 0.208 334 D C 1.495 177.707 176.300 -0.146 0.000 0.971 334 D CA 0.882 54.783 54.000 -0.166 0.000 0.867 334 D CB 0.005 40.709 40.800 -0.161 0.000 0.929 334 D HN 0.271 nan 8.370 nan 0.000 0.492 335 L N 0.280 121.387 121.223 -0.192 0.000 2.628 335 L HA 0.204 4.544 4.340 -0.001 0.000 0.229 335 L C 0.260 177.065 176.870 -0.107 0.000 1.137 335 L CA -0.274 54.510 54.840 -0.094 0.000 0.909 335 L CB 0.001 42.058 42.059 -0.003 0.000 1.137 335 L HN -0.025 nan 8.230 nan 0.000 0.470 336 V N -4.812 114.985 119.914 -0.195 0.000 3.102 336 V HA 0.675 4.795 4.120 -0.001 0.000 0.312 336 V C -0.945 175.026 176.094 -0.206 0.000 1.135 336 V CA -0.763 61.413 62.300 -0.208 0.000 1.022 336 V CB 2.803 34.428 31.823 -0.331 0.000 1.056 336 V HN -0.147 nan 8.190 nan 0.000 0.436 337 E N 0.397 120.494 120.200 -0.172 0.000 2.317 337 E HA 0.453 4.802 4.350 -0.001 0.000 0.270 337 E C -1.113 175.394 176.600 -0.154 0.000 0.885 337 E CA -0.596 55.716 56.400 -0.147 0.000 0.760 337 E CB 2.407 32.065 29.700 -0.070 0.000 1.227 337 E HN 0.883 nan 8.360 nan 0.000 0.434 338 E N 0.788 120.911 120.200 -0.129 0.000 2.360 338 E HA 0.139 4.488 4.350 -0.001 0.000 0.269 338 E C 0.793 177.367 176.600 -0.042 0.000 1.022 338 E CA -0.082 56.272 56.400 -0.078 0.000 0.887 338 E CB 1.047 30.748 29.700 0.003 0.000 0.990 338 E HN 0.294 nan 8.360 nan 0.000 0.426 339 V N -0.033 119.858 119.914 -0.039 0.000 3.432 339 V HA 0.392 4.511 4.120 -0.001 0.000 0.298 339 V C 0.744 176.826 176.094 -0.020 0.000 1.464 339 V CA 0.257 62.539 62.300 -0.028 0.000 1.046 339 V CB -0.362 31.440 31.823 -0.035 0.000 0.887 339 V HN 0.892 nan 8.190 nan 0.000 0.441 340 G N 1.593 110.384 108.800 -0.015 0.000 2.750 340 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.228 340 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.228 340 G C -0.160 174.733 174.900 -0.012 0.000 1.367 340 G CA 0.036 45.131 45.100 -0.008 0.000 0.871 340 G HN 0.680 nan 8.290 nan 0.000 0.560 341 R N 0.000 120.495 120.500 -0.008 0.000 2.786 341 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 341 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 341 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535