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 1gng_1_Y DATA FIRST_RESID 198 DATA SEQUENCE DPHRLLQQLV LSGNLIKEAV RRLHSR 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 198 D HA 0.000 nan 4.640 nan 0.000 0.175 198 D C 0.000 176.333 176.300 0.055 0.000 2.045 198 D CA 0.000 54.023 54.000 0.039 0.000 0.868 198 D CB 0.000 40.818 40.800 0.029 0.000 0.688 199 P HA 0.101 nan 4.420 nan 0.000 0.252 199 P C 0.574 177.920 177.300 0.077 0.000 1.265 199 P CA 0.465 63.593 63.100 0.047 0.000 0.775 199 P CB -0.007 31.706 31.700 0.021 0.000 1.128 200 H N -0.548 118.520 119.070 -0.003 0.000 2.388 200 H HA 0.173 4.729 4.556 0.000 0.000 0.304 200 H C 2.044 177.370 175.328 -0.003 0.000 1.049 200 H CA 0.558 56.604 56.048 -0.003 0.000 1.371 200 H CB 0.488 30.248 29.762 -0.003 0.000 1.436 200 H HN -0.151 nan 8.280 nan 0.000 0.544 201 R N 0.147 120.748 120.500 0.168 0.000 2.075 201 R HA -0.092 4.248 4.340 0.000 0.000 0.232 201 R C 2.322 178.663 176.300 0.070 0.000 1.126 201 R CA 1.082 57.227 56.100 0.076 0.000 0.963 201 R CB -0.259 30.048 30.300 0.011 0.000 0.858 201 R HN 0.256 nan 8.270 nan 0.000 0.435 202 L N 1.280 122.539 121.223 0.060 0.000 2.013 202 L HA -0.210 4.130 4.340 0.000 0.000 0.212 202 L C 2.051 178.942 176.870 0.035 0.000 1.073 202 L CA 1.642 56.505 54.840 0.038 0.000 0.753 202 L CB -0.677 41.400 42.059 0.030 0.000 0.890 202 L HN 0.150 nan 8.230 nan 0.000 0.432 203 L N -0.312 120.938 121.223 0.043 0.000 1.989 203 L HA -0.262 4.078 4.340 0.000 0.000 0.211 203 L C 2.537 179.426 176.870 0.033 0.000 1.071 203 L CA 2.007 56.861 54.840 0.023 0.000 0.749 203 L CB -0.902 41.156 42.059 -0.002 0.000 0.890 203 L HN 0.480 nan 8.230 nan 0.000 0.431 204 Q N -1.155 118.684 119.800 0.064 0.000 2.197 204 Q HA -0.257 4.083 4.340 0.000 0.000 0.207 204 Q C 2.235 178.255 176.000 0.032 0.000 0.984 204 Q CA 1.631 57.467 55.803 0.056 0.000 0.869 204 Q CB -0.237 28.549 28.738 0.080 0.000 0.906 204 Q HN 0.586 nan 8.270 nan 0.000 0.426 205 Q N 0.441 120.258 119.800 0.029 0.000 2.049 205 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 205 Q C 2.222 178.229 176.000 0.013 0.000 0.971 205 Q CA 1.030 56.844 55.803 0.018 0.000 0.833 205 Q CB -0.175 28.572 28.738 0.015 0.000 0.896 205 Q HN 0.433 nan 8.270 nan 0.000 0.434 206 L N 0.019 121.249 121.223 0.012 0.000 2.079 206 L HA -0.188 4.152 4.340 0.000 0.000 0.210 206 L C 2.410 179.282 176.870 0.004 0.000 1.081 206 L CA 0.839 55.682 54.840 0.006 0.000 0.752 206 L CB -0.579 41.481 42.059 0.003 0.000 0.896 206 L HN 0.033 nan 8.230 nan 0.000 0.433 207 V N -0.129 119.790 119.914 0.007 0.000 2.358 207 V HA -0.251 3.869 4.120 0.000 0.000 0.246 207 V C 2.343 178.440 176.094 0.006 0.000 1.047 207 V CA 1.493 63.796 62.300 0.005 0.000 1.035 207 V CB -0.327 31.500 31.823 0.007 0.000 0.658 207 V HN 0.331 nan 8.190 nan 0.000 0.452 208 L N 0.811 122.039 121.223 0.008 0.000 2.044 208 L HA -0.118 4.222 4.340 0.000 0.000 0.205 208 L C 2.733 179.606 176.870 0.005 0.000 1.075 208 L CA 1.805 56.649 54.840 0.007 0.000 0.747 208 L CB -0.703 41.362 42.059 0.009 0.000 0.903 208 L HN 0.539 nan 8.230 nan 0.000 0.435 209 S N -0.268 115.435 115.700 0.005 0.000 2.423 209 S HA -0.010 4.460 4.470 0.000 0.000 0.231 209 S C 1.458 176.059 174.600 0.003 0.000 1.014 209 S CA 0.518 58.720 58.200 0.004 0.000 0.965 209 S CB -0.307 62.896 63.200 0.004 0.000 0.785 209 S HN 0.557 nan 8.310 nan 0.000 0.495 210 G N 1.643 110.444 108.800 0.002 0.000 2.370 210 G HA2 -0.173 3.787 3.960 0.000 0.000 0.268 210 G HA3 -0.173 3.787 3.960 0.000 0.000 0.268 210 G C -0.039 174.861 174.900 0.000 0.000 1.122 210 G CA 0.056 45.157 45.100 0.001 0.000 0.963 210 G HN 0.518 nan 8.290 nan 0.000 0.500 211 N N -0.615 118.085 118.700 -0.001 0.000 2.307 211 N HA 0.096 4.836 4.740 0.000 0.000 0.248 211 N C 1.714 177.221 175.510 -0.005 0.000 1.322 211 N CA -0.113 52.936 53.050 -0.002 0.000 0.861 211 N CB 0.610 39.097 38.487 -0.000 0.000 1.303 211 N HN 0.358 nan 8.380 nan 0.000 0.498 212 L N 1.270 122.489 121.223 -0.006 0.000 1.994 212 L HA 0.083 4.423 4.340 0.000 0.000 0.208 212 L C 1.800 178.661 176.870 -0.016 0.000 1.071 212 L CA 1.744 56.578 54.840 -0.010 0.000 0.745 212 L CB -0.405 41.648 42.059 -0.010 0.000 0.892 212 L HN 0.083 nan 8.230 nan 0.000 0.431 213 I N -0.804 119.757 120.570 -0.015 0.000 2.315 213 I HA -0.284 3.886 4.170 0.000 0.000 0.248 213 I C 2.544 178.646 176.117 -0.024 0.000 1.117 213 I CA 1.234 62.522 61.300 -0.020 0.000 1.404 213 I CB -0.492 37.499 38.000 -0.015 0.000 1.071 213 I HN 0.306 nan 8.210 nan 0.000 0.419 214 K N 0.959 121.349 120.400 -0.016 0.000 2.032 214 K HA -0.267 4.053 4.320 0.000 0.000 0.209 214 K C 2.132 178.721 176.600 -0.019 0.000 1.048 214 K CA 1.917 58.196 56.287 -0.012 0.000 0.927 214 K CB 0.001 32.498 32.500 -0.004 0.000 0.712 214 K HN 0.075 nan 8.250 nan 0.000 0.441 215 E N 0.172 120.360 120.200 -0.018 0.000 2.208 215 E HA -0.046 4.304 4.350 0.000 0.000 0.193 215 E C 1.464 178.044 176.600 -0.035 0.000 0.988 215 E CA 1.177 57.565 56.400 -0.020 0.000 0.828 215 E CB -0.022 29.671 29.700 -0.013 0.000 0.763 215 E HN 0.361 nan 8.360 nan 0.000 0.478 216 A N 0.014 122.810 122.820 -0.041 0.000 1.872 216 A HA -0.083 4.237 4.320 0.000 0.000 0.214 216 A C 2.433 179.961 177.584 -0.093 0.000 1.187 216 A CA 1.433 53.437 52.037 -0.055 0.000 0.614 216 A CB -0.759 18.213 19.000 -0.047 0.000 0.826 216 A HN 0.175 nan 8.150 nan 0.000 0.442 217 V N 0.266 120.115 119.914 -0.108 0.000 2.392 217 V HA -0.267 3.853 4.120 0.000 0.000 0.249 217 V C 2.628 178.566 176.094 -0.260 0.000 1.059 217 V CA 2.286 64.465 62.300 -0.201 0.000 1.051 217 V CB -0.866 30.876 31.823 -0.135 0.000 0.658 217 V HN 0.627 nan 8.190 nan 0.000 0.455 218 R N 0.322 120.753 120.500 -0.116 0.000 2.070 218 R HA -0.155 4.185 4.340 0.000 0.000 0.232 218 R C 2.555 178.818 176.300 -0.062 0.000 1.138 218 R CA 1.723 57.790 56.100 -0.056 0.000 0.936 218 R CB -0.225 30.066 30.300 -0.015 0.000 0.839 218 R HN 0.415 nan 8.270 nan 0.000 0.429 219 R N 0.389 120.853 120.500 -0.060 0.000 2.200 219 R HA -0.155 4.185 4.340 0.000 0.000 0.234 219 R C 2.245 178.510 176.300 -0.059 0.000 1.127 219 R CA 0.919 56.994 56.100 -0.042 0.000 0.989 219 R CB -0.372 29.906 30.300 -0.036 0.000 0.869 219 R HN 0.215 nan 8.270 nan 0.000 0.459 220 L N 0.215 121.357 121.223 -0.135 0.000 2.005 220 L HA -0.158 4.182 4.340 0.000 0.000 0.207 220 L C 1.470 178.297 176.870 -0.071 0.000 1.072 220 L CA 1.924 56.667 54.840 -0.163 0.000 0.744 220 L CB -0.361 41.499 42.059 -0.330 0.000 0.895 220 L HN 0.189 nan 8.230 nan 0.000 0.433 221 H N -1.801 117.268 119.070 -0.001 0.000 2.553 221 H HA 0.088 4.644 4.556 -0.000 0.000 0.269 221 H C 1.951 177.279 175.328 -0.000 0.000 1.011 221 H CA 0.301 56.348 56.048 -0.000 0.000 1.150 221 H CB 0.179 29.940 29.762 -0.000 0.000 1.339 221 H HN 0.321 nan 8.280 nan 0.000 0.604 222 S N -0.255 115.496 115.700 0.085 0.000 2.362 222 S HA 0.093 4.563 4.470 0.000 0.000 0.221 222 S C 1.510 176.135 174.600 0.041 0.000 1.032 222 S CA 1.015 59.246 58.200 0.051 0.000 0.973 222 S CB 0.213 63.427 63.200 0.024 0.000 0.849 222 S HN 0.691 nan 8.310 nan 0.000 0.465 223 R N 0.000 120.522 120.500 0.036 0.000 2.786 223 R HA 0.000 4.340 4.340 0.000 0.000 0.208 223 R CA 0.000 nan 56.100 nan 0.000 0.921 223 R CB 0.000 nan 30.300 nan 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535