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_X 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 I N 0.197 120.599 120.570 -0.280 0.000 2.264 2 I HA -0.140 4.030 4.170 0.000 0.000 0.248 2 I C 2.468 178.438 176.117 -0.244 0.000 1.111 2 I CA 1.616 62.566 61.300 -0.583 0.000 1.382 2 I CB -0.057 37.291 38.000 -1.086 0.000 1.060 2 I HN 0.216 nan 8.210 nan 0.000 0.418 3 V N 0.860 120.676 119.914 -0.162 0.000 2.358 3 V HA -0.239 3.881 4.120 0.000 0.000 0.246 3 V C 2.330 178.392 176.094 -0.053 0.000 1.047 3 V CA 1.941 64.183 62.300 -0.096 0.000 1.035 3 V CB -0.660 31.119 31.823 -0.074 0.000 0.658 3 V HN 0.410 nan 8.190 nan 0.000 0.452 4 E N -0.041 120.138 120.200 -0.035 0.000 2.077 4 E HA -0.244 4.107 4.350 0.000 0.000 0.193 4 E C 2.183 178.785 176.600 0.004 0.000 0.989 4 E CA 1.408 57.803 56.400 -0.009 0.000 0.800 4 E CB -0.295 29.407 29.700 0.004 0.000 0.746 4 E HN 0.663 nan 8.360 nan 0.000 0.452 5 Q N -0.743 119.066 119.800 0.015 0.000 2.083 5 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 5 Q C 1.128 177.145 176.000 0.028 0.000 0.969 5 Q CA 1.637 57.466 55.803 0.044 0.000 0.838 5 Q CB 0.074 28.879 28.738 0.112 0.000 0.900 5 Q HN 0.360 nan 8.270 nan 0.000 0.436 6 c N -1.166 117.433 118.600 -0.002 0.000 3.228 6 c HA 0.291 4.862 4.570 0.000 0.000 0.290 6 c C 1.903 175.984 174.090 -0.015 0.000 1.301 6 c CA -0.690 55.638 56.329 -0.003 0.000 1.703 6 c CB -0.390 42.109 42.510 -0.019 0.000 2.141 6 c HN 0.620 nan 8.230 nan 0.000 0.656 7 C N 0.310 119.597 119.300 -0.021 0.000 2.780 7 C HA 0.052 4.513 4.460 0.000 0.000 0.267 7 C C 2.559 177.544 174.990 -0.008 0.000 1.266 7 C CA 0.733 59.740 59.018 -0.018 0.000 1.709 7 C CB -1.262 26.462 27.740 -0.027 0.000 1.975 7 C HN 0.663 nan 8.230 nan 0.000 0.582 8 T N 0.939 115.491 114.554 -0.003 0.000 2.901 8 T HA 0.037 4.388 4.350 0.000 0.000 0.252 8 T C 0.885 175.589 174.700 0.006 0.000 1.035 8 T CA 1.259 63.360 62.100 0.002 0.000 1.142 8 T CB 0.034 68.905 68.868 0.005 0.000 0.869 8 T HN 0.620 nan 8.240 nan 0.000 0.442 9 S N -0.019 115.688 115.700 0.011 0.000 2.632 9 S HA 0.676 5.147 4.470 0.000 0.000 0.289 9 S C -0.671 173.940 174.600 0.018 0.000 1.115 9 S CA -1.041 57.168 58.200 0.014 0.000 0.889 9 S CB 1.261 64.472 63.200 0.018 0.000 1.116 9 S HN 0.243 nan 8.310 nan 0.000 0.486 10 I N 1.119 121.701 120.570 0.019 0.000 2.556 10 I HA 0.146 4.317 4.170 0.000 0.000 0.284 10 I C -0.055 176.082 176.117 0.033 0.000 1.114 10 I CA -0.251 61.062 61.300 0.022 0.000 1.418 10 I CB 0.021 38.033 38.000 0.020 0.000 1.394 10 I HN 0.566 nan 8.210 nan 0.000 0.552 11 c N 5.549 124.172 118.600 0.039 0.000 2.388 11 c HA 0.349 4.919 4.570 0.000 0.000 0.362 11 c C 1.004 175.129 174.090 0.059 0.000 1.266 11 c CA -0.644 55.720 56.329 0.058 0.000 2.028 11 c CB 0.424 42.978 42.510 0.074 0.000 2.440 11 c HN 0.922 nan 8.230 nan 0.000 0.547 12 S N 3.358 119.102 115.700 0.073 0.000 2.606 12 S HA 0.236 4.707 4.470 0.000 0.000 0.257 12 S C 1.013 175.664 174.600 0.085 0.000 1.327 12 S CA -0.445 57.803 58.200 0.081 0.000 0.984 12 S CB 0.297 63.561 63.200 0.105 0.000 0.941 12 S HN 0.642 nan 8.310 nan 0.000 0.576 13 L N -0.310 120.965 121.223 0.087 0.000 2.141 13 L HA -0.054 4.286 4.340 0.000 0.000 0.209 13 L C 2.429 179.351 176.870 0.086 0.000 1.094 13 L CA 1.529 56.415 54.840 0.077 0.000 0.763 13 L CB -0.670 41.431 42.059 0.069 0.000 0.908 13 L HN 0.839 nan 8.230 nan 0.000 0.437 14 Y N 1.054 121.364 120.300 0.016 0.000 2.224 14 Y HA -0.281 4.269 4.550 0.000 0.000 0.289 14 Y C 2.686 178.587 175.900 0.002 0.000 1.146 14 Y CA 1.622 59.725 58.100 0.005 0.000 1.182 14 Y CB -0.140 38.319 38.460 -0.001 0.000 0.983 14 Y HN 0.180 nan 8.280 nan 0.000 0.524 15 Q N -0.088 119.712 119.800 0.000 0.000 2.084 15 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 15 Q C 2.293 178.266 176.000 -0.044 0.000 0.978 15 Q CA 1.943 57.715 55.803 -0.052 0.000 0.844 15 Q CB -0.279 28.502 28.738 0.071 0.000 0.898 15 Q HN 0.514 nan 8.270 nan 0.000 0.426 16 L N 0.702 121.953 121.223 0.047 0.000 2.079 16 L HA -0.214 4.127 4.340 0.000 0.000 0.210 16 L C 2.064 178.971 176.870 0.062 0.000 1.081 16 L CA 1.161 56.087 54.840 0.144 0.000 0.752 16 L CB -0.409 41.706 42.059 0.092 0.000 0.896 16 L HN 0.264 nan 8.230 nan 0.000 0.433 17 E N -0.144 119.995 120.200 -0.102 0.000 2.265 17 E HA -0.230 4.120 4.350 0.000 0.000 0.196 17 E C 1.708 178.156 176.600 -0.254 0.000 0.996 17 E CA 0.640 56.944 56.400 -0.160 0.000 0.832 17 E CB -0.181 29.395 29.700 -0.207 0.000 0.756 17 E HN 0.381 nan 8.360 nan 0.000 0.491 18 N N 0.329 118.778 118.700 -0.418 0.000 2.258 18 N HA -0.195 4.545 4.740 0.000 0.000 0.187 18 N C 0.755 175.919 175.510 -0.577 0.000 1.012 18 N CA 1.250 53.957 53.050 -0.571 0.000 0.870 18 N CB -0.067 37.940 38.487 -0.801 0.000 0.977 18 N HN 0.272 nan 8.380 nan 0.000 0.434 19 Y N -0.817 119.433 120.300 -0.082 0.000 2.457 19 Y HA 0.304 4.854 4.550 0.000 0.000 0.263 19 Y C 1.001 176.874 175.900 -0.045 0.000 1.164 19 Y CA -0.746 57.322 58.100 -0.054 0.000 1.274 19 Y CB -0.393 38.041 38.460 -0.043 0.000 1.097 19 Y HN -0.052 nan 8.280 nan 0.000 0.523 20 C N 1.802 121.116 119.300 0.024 0.000 2.656 20 C HA 0.114 4.575 4.460 0.000 0.000 0.391 20 C C 0.961 175.949 174.990 -0.003 0.000 1.300 20 C CA -1.029 57.996 59.018 0.012 0.000 2.302 20 C CB -0.121 27.611 27.740 -0.013 0.000 2.655 20 C HN 0.407 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667