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 1use_1_A DATA FIRST_RESID 338 DATA SEQUENCE SSDYSDLQRV KQELLEEVKK ELQKVKEEII EAFVQELRKR 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 338 S HA 0.000 nan 4.470 nan 0.000 0.327 338 S C 0.000 174.606 174.600 0.010 0.000 1.055 338 S CA 0.000 58.205 58.200 0.008 0.000 1.107 338 S CB 0.000 63.207 63.200 0.011 0.000 0.593 339 S N 1.370 117.075 115.700 0.008 0.000 2.560 339 S HA 0.406 4.876 4.470 0.000 0.000 0.284 339 S C -0.129 174.483 174.600 0.020 0.000 1.327 339 S CA 0.315 58.519 58.200 0.006 0.000 1.055 339 S CB -0.319 62.879 63.200 -0.003 0.000 0.868 339 S HN 0.843 nan 8.310 nan 0.000 0.506 340 D N 2.866 123.281 120.400 0.025 0.000 2.592 340 D HA 0.129 4.769 4.640 0.000 0.000 0.259 340 D C 0.800 177.143 176.300 0.072 0.000 1.144 340 D CA -0.667 53.369 54.000 0.060 0.000 1.080 340 D CB -0.197 40.640 40.800 0.061 0.000 1.225 340 D HN 0.524 nan 8.370 nan 0.000 0.619 341 Y N 0.317 120.617 120.300 -0.000 0.000 2.200 341 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 341 Y C 2.630 178.530 175.900 -0.000 0.000 1.137 341 Y CA 2.782 60.882 58.100 -0.000 0.000 1.163 341 Y CB -0.199 38.261 38.460 -0.000 0.000 0.988 341 Y HN 0.465 nan 8.280 nan 0.000 0.518 342 S N -0.791 114.954 115.700 0.075 0.000 2.419 342 S HA -0.177 4.293 4.470 0.000 0.000 0.233 342 S C 1.629 176.193 174.600 -0.060 0.000 1.016 342 S CA 1.417 59.620 58.200 0.006 0.000 0.974 342 S CB -0.461 62.767 63.200 0.047 0.000 0.786 342 S HN 0.465 nan 8.310 nan 0.000 0.492 343 D N 2.020 122.389 120.400 -0.051 0.000 2.117 343 D HA 0.014 4.654 4.640 0.000 0.000 0.198 343 D C 2.031 178.270 176.300 -0.103 0.000 0.982 343 D CA 1.001 54.966 54.000 -0.058 0.000 0.828 343 D CB -0.437 40.342 40.800 -0.035 0.000 0.967 343 D HN 0.393 nan 8.370 nan 0.000 0.464 344 L N 0.720 121.841 121.223 -0.169 0.000 2.012 344 L HA -0.216 4.124 4.340 0.000 0.000 0.210 344 L C 2.577 179.306 176.870 -0.234 0.000 1.073 344 L CA 1.085 55.791 54.840 -0.223 0.000 0.748 344 L CB -0.438 41.412 42.059 -0.349 0.000 0.891 344 L HN 0.008 nan 8.230 nan 0.000 0.431 345 Q N -0.223 119.402 119.800 -0.291 0.000 2.084 345 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 345 Q C 2.247 178.186 176.000 -0.102 0.000 0.978 345 Q CA 1.494 57.181 55.803 -0.194 0.000 0.844 345 Q CB -0.337 28.303 28.738 -0.163 0.000 0.898 345 Q HN 0.455 nan 8.270 nan 0.000 0.426 346 R N 0.199 120.649 120.500 -0.082 0.000 2.073 346 R HA -0.106 4.234 4.340 0.000 0.000 0.234 346 R C 2.190 178.461 176.300 -0.048 0.000 1.134 346 R CA 1.393 57.463 56.100 -0.050 0.000 0.952 346 R CB -0.039 30.238 30.300 -0.038 0.000 0.850 346 R HN 0.071 nan 8.270 nan 0.000 0.433 347 V N 1.696 121.575 119.914 -0.057 0.000 2.515 347 V HA -0.214 3.906 4.120 0.000 0.000 0.250 347 V C 2.444 178.510 176.094 -0.047 0.000 1.058 347 V CA 1.995 64.267 62.300 -0.047 0.000 1.064 347 V CB -0.577 31.218 31.823 -0.047 0.000 0.675 347 V HN 0.428 nan 8.190 nan 0.000 0.461 348 K N -0.189 120.174 120.400 -0.062 0.000 2.032 348 K HA -0.256 4.064 4.320 0.000 0.000 0.209 348 K C 2.280 178.858 176.600 -0.037 0.000 1.048 348 K CA 1.678 57.933 56.287 -0.053 0.000 0.927 348 K CB -0.134 32.326 32.500 -0.068 0.000 0.712 348 K HN 0.345 nan 8.250 nan 0.000 0.441 349 Q N 0.802 120.581 119.800 -0.036 0.000 2.124 349 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 349 Q C 1.928 177.917 176.000 -0.020 0.000 0.977 349 Q CA 1.588 57.377 55.803 -0.024 0.000 0.850 349 Q CB -0.094 28.630 28.738 -0.022 0.000 0.901 349 Q HN 0.515 nan 8.270 nan 0.000 0.429 350 E N 0.313 120.500 120.200 -0.022 0.000 2.077 350 E HA -0.184 4.166 4.350 0.000 0.000 0.193 350 E C 1.998 178.589 176.600 -0.015 0.000 0.989 350 E CA 0.766 57.156 56.400 -0.017 0.000 0.800 350 E CB -0.117 29.572 29.700 -0.018 0.000 0.746 350 E HN 0.091 nan 8.360 nan 0.000 0.452 351 L N 1.063 122.275 121.223 -0.018 0.000 2.017 351 L HA -0.161 4.179 4.340 0.000 0.000 0.208 351 L C 2.072 178.935 176.870 -0.013 0.000 1.073 351 L CA 1.501 56.331 54.840 -0.016 0.000 0.745 351 L CB -0.464 41.584 42.059 -0.019 0.000 0.894 351 L HN 0.123 nan 8.230 nan 0.000 0.432 352 L N -0.650 120.565 121.223 -0.014 0.000 1.990 352 L HA -0.230 4.110 4.340 0.000 0.000 0.213 352 L C 2.674 179.539 176.870 -0.008 0.000 1.072 352 L CA 1.374 56.208 54.840 -0.010 0.000 0.755 352 L CB -0.722 41.331 42.059 -0.011 0.000 0.889 352 L HN 0.278 nan 8.230 nan 0.000 0.432 353 E N 0.160 120.355 120.200 -0.008 0.000 2.118 353 E HA -0.231 4.120 4.350 0.000 0.000 0.195 353 E C 2.076 178.672 176.600 -0.005 0.000 0.992 353 E CA 1.287 57.683 56.400 -0.006 0.000 0.804 353 E CB -0.166 29.530 29.700 -0.007 0.000 0.741 353 E HN 0.576 nan 8.360 nan 0.000 0.458 354 E N 0.104 120.300 120.200 -0.006 0.000 2.107 354 E HA -0.087 4.263 4.350 0.000 0.000 0.191 354 E C 2.201 178.798 176.600 -0.005 0.000 0.982 354 E CA 0.814 57.211 56.400 -0.005 0.000 0.809 354 E CB 0.083 29.779 29.700 -0.006 0.000 0.756 354 E HN 0.023 nan 8.360 nan 0.000 0.459 355 V N 1.611 121.522 119.914 -0.005 0.000 2.427 355 V HA -0.249 3.871 4.120 0.000 0.000 0.248 355 V C 2.095 178.187 176.094 -0.003 0.000 1.051 355 V CA 1.674 63.971 62.300 -0.004 0.000 1.048 355 V CB -0.344 31.476 31.823 -0.005 0.000 0.666 355 V HN 0.169 nan 8.190 nan 0.000 0.456 356 K N 0.505 120.903 120.400 -0.003 0.000 2.057 356 K HA -0.199 4.121 4.320 0.000 0.000 0.207 356 K C 2.551 179.151 176.600 -0.001 0.000 1.049 356 K CA 2.030 58.316 56.287 -0.002 0.000 0.931 356 K CB -0.355 32.144 32.500 -0.002 0.000 0.714 356 K HN 0.529 nan 8.250 nan 0.000 0.440 357 K N 1.533 121.932 120.400 -0.001 0.000 2.057 357 K HA -0.160 4.160 4.320 0.000 0.000 0.207 357 K C 1.850 178.450 176.600 0.000 0.000 1.049 357 K CA 1.655 57.942 56.287 -0.000 0.000 0.931 357 K CB -0.538 31.961 32.500 -0.001 0.000 0.714 357 K HN 0.130 nan 8.250 nan 0.000 0.440 358 E N 0.394 120.594 120.200 -0.000 0.000 2.150 358 E HA -0.019 4.331 4.350 0.000 0.000 0.193 358 E C 2.126 178.727 176.600 0.001 0.000 0.985 358 E CA 0.875 57.275 56.400 0.000 0.000 0.814 358 E CB -0.154 29.546 29.700 -0.001 0.000 0.752 358 E HN 0.574 nan 8.360 nan 0.000 0.466 359 L N 0.789 122.013 121.223 0.000 0.000 2.093 359 L HA -0.177 4.163 4.340 0.000 0.000 0.208 359 L C 2.583 179.454 176.870 0.002 0.000 1.085 359 L CA 0.870 55.711 54.840 0.001 0.000 0.755 359 L CB -0.239 41.820 42.059 -0.001 0.000 0.904 359 L HN 0.059 nan 8.230 nan 0.000 0.435 360 Q N 0.354 120.155 119.800 0.003 0.000 2.050 360 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 360 Q C 2.567 178.570 176.000 0.006 0.000 0.980 360 Q CA 2.208 58.014 55.803 0.004 0.000 0.840 360 Q CB -0.406 28.334 28.738 0.003 0.000 0.898 360 Q HN 0.534 nan 8.270 nan 0.000 0.424 361 K N 0.889 121.292 120.400 0.005 0.000 2.009 361 K HA -0.125 4.195 4.320 0.000 0.000 0.210 361 K C 2.182 178.786 176.600 0.008 0.000 1.049 361 K CA 2.000 58.291 56.287 0.006 0.000 0.929 361 K CB -1.775 30.727 32.500 0.005 0.000 0.714 361 K HN 0.294 nan 8.250 nan 0.000 0.440 362 V N -0.376 119.542 119.914 0.007 0.000 2.427 362 V HA -0.176 3.944 4.120 0.000 0.000 0.248 362 V C 2.408 178.509 176.094 0.012 0.000 1.051 362 V CA 2.439 64.744 62.300 0.009 0.000 1.048 362 V CB -0.655 31.171 31.823 0.006 0.000 0.666 362 V HN 0.601 nan 8.190 nan 0.000 0.456 363 K N 0.590 120.996 120.400 0.010 0.000 2.044 363 K HA -0.270 4.050 4.320 0.000 0.000 0.210 363 K C 2.214 178.826 176.600 0.020 0.000 1.049 363 K CA 2.430 58.725 56.287 0.012 0.000 0.927 363 K CB -0.307 32.198 32.500 0.009 0.000 0.713 363 K HN 0.709 nan 8.250 nan 0.000 0.443 364 E N 0.317 120.528 120.200 0.019 0.000 2.077 364 E HA -0.201 4.149 4.350 0.000 0.000 0.193 364 E C 2.017 178.633 176.600 0.027 0.000 0.989 364 E CA 1.562 57.975 56.400 0.023 0.000 0.800 364 E CB 0.003 29.713 29.700 0.016 0.000 0.746 364 E HN 0.438 nan 8.360 nan 0.000 0.452 365 E N 0.580 120.794 120.200 0.023 0.000 2.077 365 E HA -0.181 4.169 4.350 0.000 0.000 0.193 365 E C 2.169 178.792 176.600 0.038 0.000 0.989 365 E CA 0.889 57.304 56.400 0.025 0.000 0.800 365 E CB -0.111 29.600 29.700 0.019 0.000 0.746 365 E HN 0.281 nan 8.360 nan 0.000 0.452 366 I N 0.948 121.541 120.570 0.039 0.000 2.179 366 I HA -0.274 3.897 4.170 0.000 0.000 0.242 366 I C 2.374 178.548 176.117 0.095 0.000 1.088 366 I CA 1.057 62.389 61.300 0.053 0.000 1.357 366 I CB -0.203 37.816 38.000 0.031 0.000 1.051 366 I HN 0.096 nan 8.210 nan 0.000 0.409 367 I N 0.523 121.146 120.570 0.088 0.000 2.179 367 I HA -0.300 3.870 4.170 0.000 0.000 0.242 367 I C 2.621 178.815 176.117 0.128 0.000 1.088 367 I CA 1.402 62.783 61.300 0.135 0.000 1.357 367 I CB -0.353 37.703 38.000 0.093 0.000 1.051 367 I HN 0.240 nan 8.210 nan 0.000 0.409 368 E N 1.564 121.806 120.200 0.069 0.000 2.058 368 E HA -0.246 4.104 4.350 0.000 0.000 0.194 368 E C 2.086 178.704 176.600 0.030 0.000 0.997 368 E CA 1.980 58.401 56.400 0.035 0.000 0.801 368 E CB -0.232 29.482 29.700 0.022 0.000 0.746 368 E HN 0.430 nan 8.360 nan 0.000 0.450 369 A N -0.203 122.652 122.820 0.058 0.000 1.930 369 A HA -0.106 4.214 4.320 0.000 0.000 0.217 369 A C 2.196 179.828 177.584 0.080 0.000 1.175 369 A CA 1.428 53.499 52.037 0.057 0.000 0.627 369 A CB -0.936 18.103 19.000 0.065 0.000 0.815 369 A HN 0.484 nan 8.150 nan 0.000 0.443 370 F N 0.857 120.806 119.950 -0.000 0.000 2.146 370 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 370 F C 2.120 177.920 175.800 -0.000 0.000 1.096 370 F CA 1.708 59.707 58.000 -0.000 0.000 1.275 370 F CB -0.568 38.431 39.000 -0.000 0.000 1.008 370 F HN 0.011 nan 8.300 nan 0.000 0.480 371 V N 0.781 120.460 119.914 -0.391 0.000 2.295 371 V HA -0.299 3.821 4.120 0.000 0.000 0.246 371 V C 2.559 178.479 176.094 -0.290 0.000 1.049 371 V CA 2.045 64.088 62.300 -0.429 0.000 1.024 371 V CB -0.811 30.907 31.823 -0.175 0.000 0.648 371 V HN 0.336 nan 8.190 nan 0.000 0.447 372 Q N -0.410 119.295 119.800 -0.159 0.000 2.135 372 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 372 Q C 2.297 178.230 176.000 -0.112 0.000 0.981 372 Q CA 1.319 57.059 55.803 -0.104 0.000 0.856 372 Q CB -0.387 28.319 28.738 -0.052 0.000 0.902 372 Q HN 0.625 nan 8.270 nan 0.000 0.425 373 E N 0.448 120.575 120.200 -0.122 0.000 2.072 373 E HA -0.078 4.272 4.350 0.000 0.000 0.191 373 E C 2.237 178.761 176.600 -0.127 0.000 0.985 373 E CA 0.533 56.882 56.400 -0.084 0.000 0.801 373 E CB -0.167 29.526 29.700 -0.012 0.000 0.750 373 E HN 0.359 nan 8.360 nan 0.000 0.452 374 L N 0.265 121.330 121.223 -0.264 0.000 2.141 374 L HA -0.123 4.217 4.340 0.000 0.000 0.209 374 L C 2.606 179.389 176.870 -0.145 0.000 1.094 374 L CA 0.914 55.617 54.840 -0.228 0.000 0.763 374 L CB -0.272 41.558 42.059 -0.382 0.000 0.908 374 L HN 0.027 nan 8.230 nan 0.000 0.437 375 R N 0.199 120.613 120.500 -0.143 0.000 2.075 375 R HA -0.137 4.203 4.340 0.000 0.000 0.232 375 R C 2.277 178.539 176.300 -0.062 0.000 1.126 375 R CA 1.237 57.283 56.100 -0.091 0.000 0.963 375 R CB -0.121 30.129 30.300 -0.082 0.000 0.858 375 R HN 0.343 nan 8.270 nan 0.000 0.435 376 K N -0.071 120.293 120.400 -0.059 0.000 2.116 376 K HA -0.017 4.303 4.320 0.000 0.000 0.203 376 K C 0.982 177.565 176.600 -0.030 0.000 1.052 376 K CA 0.808 57.072 56.287 -0.037 0.000 0.952 376 K CB 0.175 32.657 32.500 -0.031 0.000 0.729 376 K HN 0.077 nan 8.250 nan 0.000 0.446 377 R N 0.000 120.480 120.500 -0.033 0.000 2.786 377 R HA 0.000 4.340 4.340 0.000 0.000 0.208 377 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 377 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 377 R HN 0.000 nan 8.270 nan 0.000 0.535