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 1i5k_1_C DATA FIRST_RESID 302 DATA SEQUENCE EKLTADAELQ RLKNERHEEA ELERLK 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 302 E HA 0.000 nan 4.350 nan 0.000 0.291 302 E C 0.000 176.597 176.600 -0.006 0.000 1.382 302 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 302 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 303 K N 2.033 122.430 120.400 -0.005 0.000 2.380 303 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 303 K C 0.873 177.470 176.600 -0.006 0.000 1.201 303 K CA 0.291 56.575 56.287 -0.006 0.000 0.916 303 K CB 0.569 33.066 32.500 -0.005 0.000 1.187 303 K HN 0.449 nan 8.250 nan 0.000 0.498 304 L N 2.952 124.172 121.223 -0.005 0.000 3.029 304 L HA 0.206 4.546 4.340 -0.000 0.000 0.231 304 L C 0.057 176.924 176.870 -0.006 0.000 1.327 304 L CA -0.377 54.459 54.840 -0.005 0.000 1.166 304 L CB 0.238 42.294 42.059 -0.004 0.000 1.532 304 L HN 0.021 nan 8.230 nan 0.000 0.473 305 T N -4.469 110.081 114.554 -0.007 0.000 2.893 305 T HA 0.582 4.932 4.350 -0.000 0.000 0.293 305 T C 1.093 175.788 174.700 -0.008 0.000 1.027 305 T CA -0.089 62.007 62.100 -0.007 0.000 0.988 305 T CB 2.427 71.291 68.868 -0.006 0.000 1.043 305 T HN 0.101 nan 8.240 nan 0.000 0.461 306 A N 2.122 124.938 122.820 -0.008 0.000 1.971 306 A HA -0.193 4.127 4.320 -0.000 0.000 0.222 306 A C 1.847 179.424 177.584 -0.012 0.000 1.182 306 A CA 2.523 54.554 52.037 -0.009 0.000 0.649 306 A CB -1.226 17.770 19.000 -0.008 0.000 0.818 306 A HN 0.931 nan 8.150 nan 0.000 0.458 307 D N -0.979 119.415 120.400 -0.011 0.000 2.123 307 D HA 0.127 4.767 4.640 -0.000 0.000 0.200 307 D C 2.291 178.582 176.300 -0.016 0.000 0.976 307 D CA 1.313 55.304 54.000 -0.014 0.000 0.831 307 D CB -0.244 40.550 40.800 -0.011 0.000 0.974 307 D HN 0.415 nan 8.370 nan 0.000 0.469 308 A N 0.653 123.465 122.820 -0.013 0.000 1.865 308 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 308 A C 2.118 179.691 177.584 -0.017 0.000 1.191 308 A CA 2.111 54.140 52.037 -0.014 0.000 0.623 308 A CB -0.817 18.177 19.000 -0.010 0.000 0.826 308 A HN 0.310 nan 8.150 nan 0.000 0.444 309 E N -0.108 120.083 120.200 -0.016 0.000 2.077 309 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 309 E C 1.851 178.437 176.600 -0.023 0.000 0.989 309 E CA 1.252 57.642 56.400 -0.017 0.000 0.800 309 E CB -0.352 29.340 29.700 -0.013 0.000 0.746 309 E HN 0.578 nan 8.360 nan 0.000 0.452 310 L N 0.326 121.535 121.223 -0.024 0.000 2.079 310 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 310 L C 2.831 179.674 176.870 -0.046 0.000 1.081 310 L CA 1.738 56.559 54.840 -0.031 0.000 0.752 310 L CB -0.314 41.729 42.059 -0.027 0.000 0.896 310 L HN 0.320 nan 8.230 nan 0.000 0.433 311 Q N -0.357 119.418 119.800 -0.042 0.000 2.172 311 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 311 Q C 2.312 178.278 176.000 -0.057 0.000 0.964 311 Q CA 1.113 56.884 55.803 -0.054 0.000 0.855 311 Q CB 0.160 28.874 28.738 -0.039 0.000 0.918 311 Q HN 0.315 nan 8.270 nan 0.000 0.444 312 R N -0.233 120.243 120.500 -0.040 0.000 2.062 312 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 312 R C 2.337 178.613 176.300 -0.041 0.000 1.136 312 R CA 1.301 57.380 56.100 -0.034 0.000 0.948 312 R CB -0.426 29.861 30.300 -0.022 0.000 0.845 312 R HN 0.296 nan 8.270 nan 0.000 0.430 313 L N 1.080 122.279 121.223 -0.039 0.000 2.197 313 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 313 L C 2.611 179.444 176.870 -0.062 0.000 1.095 313 L CA 1.493 56.310 54.840 -0.038 0.000 0.764 313 L CB -0.265 41.776 42.059 -0.031 0.000 0.897 313 L HN 0.200 nan 8.230 nan 0.000 0.436 314 K N -0.510 119.825 120.400 -0.108 0.000 2.098 314 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 314 K C 1.892 178.336 176.600 -0.261 0.000 1.051 314 K CA 0.706 56.858 56.287 -0.225 0.000 0.957 314 K CB 0.146 32.475 32.500 -0.286 0.000 0.738 314 K HN 0.265 nan 8.250 nan 0.000 0.447 315 N N 1.605 120.221 118.700 -0.141 0.000 2.104 315 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 315 N C 1.632 177.146 175.510 0.007 0.000 1.024 315 N CA 1.437 54.451 53.050 -0.060 0.000 0.853 315 N CB -0.232 38.238 38.487 -0.028 0.000 1.008 315 N HN 0.407 nan 8.380 nan 0.000 0.424 316 E N 1.207 121.404 120.200 -0.006 0.000 2.058 316 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 316 E C 1.989 178.616 176.600 0.044 0.000 0.997 316 E CA 1.012 57.421 56.400 0.016 0.000 0.801 316 E CB 0.067 29.768 29.700 0.002 0.000 0.746 316 E HN 0.235 nan 8.360 nan 0.000 0.450 317 R N -0.806 119.722 120.500 0.046 0.000 2.083 317 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 317 R C 2.470 178.893 176.300 0.204 0.000 1.137 317 R CA 1.720 57.884 56.100 0.108 0.000 0.951 317 R CB -0.480 29.893 30.300 0.122 0.000 0.851 317 R HN 0.376 nan 8.270 nan 0.000 0.434 318 H N 0.161 119.231 119.070 -0.000 0.000 2.353 318 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 318 H C 1.948 177.276 175.328 -0.000 0.000 1.090 318 H CA 1.566 57.614 56.048 -0.000 0.000 1.327 318 H CB -0.248 29.514 29.762 -0.000 0.000 1.383 318 H HN 0.361 nan 8.280 nan 0.000 0.508 319 E N 0.984 121.259 120.200 0.125 0.000 2.047 319 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 319 E C 1.723 178.348 176.600 0.041 0.000 0.987 319 E CA 1.117 57.554 56.400 0.062 0.000 0.799 319 E CB 0.085 29.813 29.700 0.046 0.000 0.752 319 E HN 0.599 nan 8.360 nan 0.000 0.449 320 E N 0.156 120.382 120.200 0.044 0.000 2.118 320 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 320 E C 1.970 178.582 176.600 0.020 0.000 0.992 320 E CA 0.971 57.388 56.400 0.029 0.000 0.804 320 E CB -0.116 29.601 29.700 0.029 0.000 0.741 320 E HN 0.370 nan 8.360 nan 0.000 0.458 321 A N 1.094 123.927 122.820 0.021 0.000 2.016 321 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 321 A C 2.037 179.613 177.584 -0.013 0.000 1.162 321 A CA 0.707 52.743 52.037 -0.001 0.000 0.662 321 A CB -0.018 18.971 19.000 -0.018 0.000 0.812 321 A HN 0.022 nan 8.150 nan 0.000 0.450 322 E N 0.347 120.542 120.200 -0.009 0.000 2.046 322 E HA -0.086 4.263 4.350 -0.000 0.000 0.190 322 E C 2.053 178.650 176.600 -0.005 0.000 0.982 322 E CA 0.811 57.203 56.400 -0.013 0.000 0.800 322 E CB -0.315 29.380 29.700 -0.008 0.000 0.756 322 E HN 0.650 nan 8.360 nan 0.000 0.449 323 L N 0.912 122.136 121.223 0.002 0.000 1.990 323 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 323 L C 2.415 179.286 176.870 0.000 0.000 1.072 323 L CA 1.603 56.445 54.840 0.003 0.000 0.755 323 L CB -0.618 41.445 42.059 0.006 0.000 0.889 323 L HN 0.122 nan 8.230 nan 0.000 0.432 324 E N -0.225 119.976 120.200 0.000 0.000 2.171 324 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 324 E C 2.296 178.894 176.600 -0.004 0.000 0.997 324 E CA 1.108 57.507 56.400 -0.001 0.000 0.810 324 E CB -0.162 29.538 29.700 -0.001 0.000 0.738 324 E HN 0.369 nan 8.360 nan 0.000 0.467 325 R N 0.584 121.080 120.500 -0.007 0.000 2.080 325 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 325 R C 2.357 178.653 176.300 -0.007 0.000 1.137 325 R CA 1.241 57.336 56.100 -0.010 0.000 0.943 325 R CB -0.156 30.135 30.300 -0.015 0.000 0.846 325 R HN 0.165 nan 8.270 nan 0.000 0.431 326 L N 0.931 122.151 121.223 -0.005 0.000 2.465 326 L HA -0.008 4.332 4.340 -0.000 0.000 0.224 326 L C 1.177 178.045 176.870 -0.003 0.000 1.145 326 L CA 0.241 55.078 54.840 -0.004 0.000 0.834 326 L CB -0.662 41.396 42.059 -0.003 0.000 0.944 326 L HN 0.223 nan 8.230 nan 0.000 0.451 327 K N 0.000 120.399 120.400 -0.002 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 327 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543