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 2om0_1_i DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.145 45.100 0.075 0.000 0.502 2 I N 0.205 120.720 120.570 -0.092 0.000 2.248 2 I HA -0.178 3.994 4.170 0.003 0.000 0.248 2 I C 2.429 178.450 176.117 -0.160 0.000 1.107 2 I CA 1.827 62.927 61.300 -0.334 0.000 1.373 2 I CB -0.074 37.416 38.000 -0.851 0.000 1.055 2 I HN 0.226 nan 8.210 nan 0.000 0.418 3 V N 0.926 120.775 119.914 -0.109 0.000 2.307 3 V HA -0.243 3.878 4.120 0.003 0.000 0.245 3 V C 2.364 178.440 176.094 -0.030 0.000 1.045 3 V CA 1.944 64.204 62.300 -0.066 0.000 1.024 3 V CB -0.769 31.022 31.823 -0.053 0.000 0.651 3 V HN 0.402 nan 8.190 nan 0.000 0.449 4 E N 0.200 120.393 120.200 -0.012 0.000 2.049 4 E HA -0.285 4.067 4.350 0.003 0.000 0.198 4 E C 2.221 178.831 176.600 0.016 0.000 1.007 4 E CA 1.825 58.229 56.400 0.006 0.000 0.809 4 E CB -0.403 29.307 29.700 0.018 0.000 0.749 4 E HN 0.668 nan 8.360 nan 0.000 0.450 5 Q N -0.908 118.911 119.800 0.032 0.000 2.123 5 Q HA -0.087 4.255 4.340 0.003 0.000 0.199 5 Q C 0.953 176.975 176.000 0.037 0.000 0.966 5 Q CA 1.539 57.374 55.803 0.054 0.000 0.845 5 Q CB 0.119 28.927 28.738 0.116 0.000 0.907 5 Q HN 0.367 nan 8.270 nan 0.000 0.439 6 c N -1.406 117.200 118.600 0.010 0.000 3.491 6 c HA 0.322 4.894 4.570 0.003 0.000 0.298 6 c C 1.611 175.694 174.090 -0.012 0.000 1.424 6 c CA -0.708 55.622 56.329 0.002 0.000 1.772 6 c CB -0.288 42.215 42.510 -0.013 0.000 2.447 6 c HN 0.579 nan 8.230 nan 0.000 0.670 7 C N 1.391 120.682 119.300 -0.015 0.000 2.926 7 C HA 0.077 4.538 4.460 0.003 0.000 0.272 7 C C 2.491 177.477 174.990 -0.007 0.000 1.249 7 C CA 0.959 59.968 59.018 -0.016 0.000 1.691 7 C CB -1.346 26.381 27.740 -0.022 0.000 1.983 7 C HN 0.796 nan 8.230 nan 0.000 0.615 8 T N -2.758 111.795 114.554 -0.002 0.000 3.046 8 T HA 0.112 4.464 4.350 0.003 0.000 0.242 8 T C 0.748 175.451 174.700 0.005 0.000 1.018 8 T CA 0.485 62.586 62.100 0.002 0.000 1.131 8 T CB 0.111 68.981 68.868 0.003 0.000 0.904 8 T HN 0.238 nan 8.240 nan 0.000 0.459 9 S N 0.269 115.974 115.700 0.009 0.000 2.600 9 S HA 0.659 5.130 4.470 0.003 0.000 0.300 9 S C -0.387 174.221 174.600 0.012 0.000 1.087 9 S CA -0.841 57.366 58.200 0.011 0.000 0.965 9 S CB 1.373 64.582 63.200 0.015 0.000 1.089 9 S HN 0.336 nan 8.310 nan 0.000 0.496 10 I N 1.748 122.325 120.570 0.011 0.000 2.598 10 I HA 0.091 4.262 4.170 0.003 0.000 0.284 10 I C -0.079 176.050 176.117 0.020 0.000 1.140 10 I CA -0.055 61.251 61.300 0.010 0.000 1.420 10 I CB 0.056 38.060 38.000 0.007 0.000 1.387 10 I HN 0.437 nan 8.210 nan 0.000 0.553 11 c N 5.542 124.155 118.600 0.022 0.000 2.388 11 c HA 0.339 4.911 4.570 0.003 0.000 0.362 11 c C 0.992 175.099 174.090 0.028 0.000 1.266 11 c CA -0.613 55.740 56.329 0.040 0.000 2.028 11 c CB 0.542 43.087 42.510 0.058 0.000 2.440 11 c HN 0.899 nan 8.230 nan 0.000 0.547 12 S N 3.340 119.064 115.700 0.039 0.000 2.608 12 S HA 0.266 4.738 4.470 0.003 0.000 0.261 12 S C 1.036 175.623 174.600 -0.022 0.000 1.314 12 S CA -0.494 57.711 58.200 0.010 0.000 0.992 12 S CB 0.306 63.540 63.200 0.057 0.000 0.935 12 S HN 0.643 nan 8.310 nan 0.000 0.564 13 L N 0.008 121.152 121.223 -0.131 0.000 2.127 13 L HA -0.130 4.211 4.340 0.003 0.000 0.211 13 L C 2.172 178.956 176.870 -0.143 0.000 1.089 13 L CA 1.507 56.240 54.840 -0.178 0.000 0.757 13 L CB -0.743 41.139 42.059 -0.297 0.000 0.899 13 L HN 0.724 nan 8.230 nan 0.000 0.434 14 Y N 0.127 120.442 120.300 0.025 0.000 2.263 14 Y HA -0.191 4.360 4.550 0.002 0.000 0.292 14 Y C 2.752 178.665 175.900 0.022 0.000 1.130 14 Y CA 0.745 58.856 58.100 0.019 0.000 1.179 14 Y CB -0.623 37.843 38.460 0.010 0.000 0.998 14 Y HN 0.220 nan 8.280 nan 0.000 0.532 15 Q N -0.185 119.719 119.800 0.174 0.000 2.079 15 Q HA -0.144 4.198 4.340 0.003 0.000 0.200 15 Q C 2.215 178.303 176.000 0.147 0.000 0.974 15 Q CA 1.423 57.302 55.803 0.127 0.000 0.840 15 Q CB -0.368 28.438 28.738 0.113 0.000 0.898 15 Q HN 0.471 nan 8.270 nan 0.000 0.430 16 L N 0.662 121.978 121.223 0.154 0.000 2.201 16 L HA -0.174 4.168 4.340 0.003 0.000 0.212 16 L C 2.346 179.347 176.870 0.217 0.000 1.105 16 L CA 0.893 55.872 54.840 0.231 0.000 0.775 16 L CB -0.347 41.781 42.059 0.114 0.000 0.913 16 L HN 0.325 nan 8.230 nan 0.000 0.440 17 E N 0.510 120.782 120.200 0.120 0.000 2.267 17 E HA -0.230 4.121 4.350 0.003 0.000 0.197 17 E C 1.562 178.186 176.600 0.040 0.000 0.998 17 E CA 0.839 57.292 56.400 0.089 0.000 0.830 17 E CB 0.130 29.894 29.700 0.107 0.000 0.751 17 E HN 0.470 nan 8.360 nan 0.000 0.491 18 N N -0.290 118.390 118.700 -0.033 0.000 2.519 18 N HA -0.149 4.593 4.740 0.003 0.000 0.186 18 N C 0.323 175.627 175.510 -0.344 0.000 1.062 18 N CA 0.890 53.813 53.050 -0.212 0.000 0.910 18 N CB -0.035 38.253 38.487 -0.331 0.000 0.958 18 N HN 0.393 nan 8.380 nan 0.000 0.445 19 Y N -0.435 119.875 120.300 0.016 0.000 2.458 19 Y HA 0.245 4.795 4.550 0.001 0.000 0.256 19 Y C 1.060 176.965 175.900 0.009 0.000 1.159 19 Y CA -0.828 57.279 58.100 0.011 0.000 1.261 19 Y CB -0.082 38.383 38.460 0.008 0.000 1.119 19 Y HN -0.106 nan 8.280 nan 0.000 0.524 20 C N 1.835 121.203 119.300 0.113 0.000 2.700 20 C HA 0.068 4.530 4.460 0.003 0.000 0.397 20 C C 0.959 175.978 174.990 0.048 0.000 1.301 20 C CA -0.932 58.130 59.018 0.072 0.000 2.219 20 C CB -0.191 27.580 27.740 0.051 0.000 2.699 20 C HN 0.406 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.742 4.740 0.003 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667