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_K 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 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.156 45.100 0.093 0.000 0.502 2 I N 0.863 121.376 120.570 -0.096 0.000 2.194 2 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 2 I C 2.682 178.704 176.117 -0.158 0.000 1.093 2 I CA 1.978 63.068 61.300 -0.350 0.000 1.355 2 I CB -0.137 37.356 38.000 -0.845 0.000 1.046 2 I HN 0.199 nan 8.210 nan 0.000 0.413 3 V N 0.825 120.675 119.914 -0.107 0.000 2.287 3 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 3 V C 2.376 178.452 176.094 -0.030 0.000 1.053 3 V CA 2.162 64.424 62.300 -0.063 0.000 1.027 3 V CB -0.815 30.979 31.823 -0.048 0.000 0.646 3 V HN 0.425 nan 8.190 nan 0.000 0.447 4 E N -0.189 120.004 120.200 -0.011 0.000 2.072 4 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 4 E C 2.238 178.848 176.600 0.017 0.000 0.985 4 E CA 1.253 57.657 56.400 0.006 0.000 0.801 4 E CB -0.317 29.393 29.700 0.017 0.000 0.750 4 E HN 0.647 nan 8.360 nan 0.000 0.452 5 Q N -0.919 118.900 119.800 0.031 0.000 2.123 5 Q HA -0.084 4.255 4.340 -0.000 0.000 0.199 5 Q C 0.952 176.973 176.000 0.035 0.000 0.966 5 Q CA 1.426 57.261 55.803 0.054 0.000 0.845 5 Q CB 0.141 28.950 28.738 0.119 0.000 0.907 5 Q HN 0.353 nan 8.270 nan 0.000 0.439 6 c N -1.547 117.056 118.600 0.006 0.000 3.392 6 c HA 0.297 4.867 4.570 -0.000 0.000 0.301 6 c C 1.776 175.858 174.090 -0.014 0.000 1.354 6 c CA -0.674 55.654 56.329 -0.002 0.000 1.732 6 c CB -0.254 42.243 42.510 -0.022 0.000 2.269 6 c HN 0.581 nan 8.230 nan 0.000 0.673 7 C N 1.099 120.389 119.300 -0.016 0.000 2.912 7 C HA 0.059 4.519 4.460 -0.000 0.000 0.274 7 C C 2.723 177.708 174.990 -0.008 0.000 1.248 7 C CA 1.264 60.272 59.018 -0.017 0.000 1.694 7 C CB -1.344 26.382 27.740 -0.023 0.000 2.024 7 C HN 0.786 nan 8.230 nan 0.000 0.605 8 T N -1.348 113.205 114.554 -0.002 0.000 3.039 8 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 8 T C 0.602 175.304 174.700 0.004 0.000 1.052 8 T CA 0.968 63.068 62.100 0.001 0.000 1.125 8 T CB -0.018 68.852 68.868 0.004 0.000 0.908 8 T HN 0.485 nan 8.240 nan 0.000 0.473 9 S N 0.226 115.930 115.700 0.007 0.000 2.564 9 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 9 S C -0.666 173.942 174.600 0.012 0.000 1.124 9 S CA -1.201 57.005 58.200 0.010 0.000 0.869 9 S CB 1.033 64.241 63.200 0.013 0.000 1.105 9 S HN 0.365 nan 8.310 nan 0.000 0.472 10 I N 1.408 121.985 120.570 0.011 0.000 2.618 10 I HA 0.149 4.318 4.170 -0.000 0.000 0.284 10 I C 0.113 176.243 176.117 0.022 0.000 1.146 10 I CA -0.389 60.918 61.300 0.011 0.000 1.425 10 I CB -0.089 37.916 38.000 0.008 0.000 1.383 10 I HN 0.567 nan 8.210 nan 0.000 0.562 11 c N 5.185 123.799 118.600 0.023 0.000 2.365 11 c HA 0.380 4.950 4.570 -0.000 0.000 0.351 11 c C 0.950 175.059 174.090 0.031 0.000 1.240 11 c CA -0.591 55.763 56.329 0.042 0.000 2.062 11 c CB 0.858 43.403 42.510 0.059 0.000 2.387 11 c HN 0.915 nan 8.230 nan 0.000 0.537 12 S N 3.012 118.739 115.700 0.045 0.000 2.614 12 S HA 0.301 4.771 4.470 -0.000 0.000 0.265 12 S C 1.001 175.593 174.600 -0.013 0.000 1.303 12 S CA -0.518 57.695 58.200 0.022 0.000 1.000 12 S CB 0.317 63.564 63.200 0.077 0.000 0.935 12 S HN 0.642 nan 8.310 nan 0.000 0.551 13 L N 0.166 121.319 121.223 -0.115 0.000 2.079 13 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 13 L C 2.232 179.018 176.870 -0.139 0.000 1.081 13 L CA 1.505 56.249 54.840 -0.160 0.000 0.752 13 L CB -0.811 41.087 42.059 -0.269 0.000 0.896 13 L HN 0.728 nan 8.230 nan 0.000 0.433 14 Y N 0.429 120.744 120.300 0.026 0.000 2.165 14 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 14 Y C 2.791 178.706 175.900 0.025 0.000 1.155 14 Y CA 1.143 59.255 58.100 0.020 0.000 1.164 14 Y CB -0.719 37.748 38.460 0.012 0.000 0.978 14 Y HN 0.247 nan 8.280 nan 0.000 0.513 15 Q N -0.312 119.592 119.800 0.173 0.000 2.079 15 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 15 Q C 2.265 178.357 176.000 0.154 0.000 0.974 15 Q CA 1.340 57.221 55.803 0.131 0.000 0.840 15 Q CB -0.354 28.455 28.738 0.119 0.000 0.898 15 Q HN 0.478 nan 8.270 nan 0.000 0.430 16 L N 0.778 122.095 121.223 0.157 0.000 2.131 16 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 16 L C 2.304 179.304 176.870 0.216 0.000 1.092 16 L CA 0.916 55.892 54.840 0.227 0.000 0.759 16 L CB -0.377 41.745 42.059 0.105 0.000 0.903 16 L HN 0.313 nan 8.230 nan 0.000 0.435 17 E N 0.384 120.655 120.200 0.118 0.000 2.267 17 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 17 E C 1.621 178.244 176.600 0.039 0.000 0.998 17 E CA 0.677 57.129 56.400 0.086 0.000 0.830 17 E CB 0.099 29.856 29.700 0.094 0.000 0.751 17 E HN 0.494 nan 8.360 nan 0.000 0.491 18 N N -0.147 118.534 118.700 -0.031 0.000 2.205 18 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 18 N C 0.821 176.152 175.510 -0.298 0.000 1.015 18 N CA 1.067 53.987 53.050 -0.216 0.000 0.862 18 N CB -0.300 37.949 38.487 -0.397 0.000 0.986 18 N HN 0.362 nan 8.380 nan 0.000 0.429 19 Y N -0.054 120.255 120.300 0.015 0.000 2.490 19 Y HA 0.197 4.747 4.550 -0.000 0.000 0.281 19 Y C 0.930 176.835 175.900 0.008 0.000 1.174 19 Y CA -0.716 57.389 58.100 0.010 0.000 1.295 19 Y CB -0.275 38.189 38.460 0.007 0.000 1.062 19 Y HN -0.104 nan 8.280 nan 0.000 0.522 20 C N 1.908 121.270 119.300 0.103 0.000 2.676 20 C HA 0.058 4.518 4.460 -0.000 0.000 0.416 20 C C 1.003 176.019 174.990 0.044 0.000 1.299 20 C CA -1.102 57.956 59.018 0.067 0.000 2.048 20 C CB -0.331 27.438 27.740 0.048 0.000 2.713 20 C HN 0.420 nan 8.230 nan 0.000 0.624 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.066 53.050 0.026 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