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 1qj0_1_C 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 I N 2.339 122.789 120.570 -0.200 0.000 2.286 2 I HA -0.106 4.063 4.170 -0.002 0.000 0.245 2 I C 2.407 178.409 176.117 -0.192 0.000 1.104 2 I CA 1.114 62.165 61.300 -0.415 0.000 1.397 2 I CB 0.169 37.688 38.000 -0.803 0.000 1.072 2 I HN 0.356 nan 8.210 nan 0.000 0.417 3 V N 1.099 120.935 119.914 -0.130 0.000 2.287 3 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 3 V C 2.326 178.396 176.094 -0.041 0.000 1.053 3 V CA 2.087 64.342 62.300 -0.076 0.000 1.027 3 V CB -0.813 30.976 31.823 -0.056 0.000 0.646 3 V HN 0.421 nan 8.190 nan 0.000 0.447 4 E N -0.253 119.931 120.200 -0.027 0.000 2.118 4 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 4 E C 2.274 178.883 176.600 0.016 0.000 0.992 4 E CA 1.358 57.757 56.400 -0.000 0.000 0.804 4 E CB -0.205 29.501 29.700 0.010 0.000 0.741 4 E HN 0.625 nan 8.360 nan 0.000 0.458 5 Q N -1.509 118.307 119.800 0.027 0.000 2.163 5 Q HA 0.020 4.359 4.340 -0.002 0.000 0.198 5 Q C 1.295 177.322 176.000 0.045 0.000 0.954 5 Q CA 1.043 56.883 55.803 0.061 0.000 0.851 5 Q CB 0.331 29.149 28.738 0.133 0.000 0.928 5 Q HN 0.326 nan 8.270 nan 0.000 0.459 6 c N -2.109 116.499 118.600 0.014 0.000 3.230 6 c HA 0.214 4.783 4.570 -0.002 0.000 0.300 6 c C 2.200 176.290 174.090 -0.001 0.000 1.292 6 c CA -0.756 55.582 56.329 0.014 0.000 1.707 6 c CB -0.367 42.148 42.510 0.008 0.000 2.181 6 c HN 0.644 nan 8.230 nan 0.000 0.655 7 C N 1.420 120.713 119.300 -0.012 0.000 2.487 7 C HA 0.074 4.533 4.460 -0.002 0.000 0.311 7 C C 2.577 177.563 174.990 -0.005 0.000 1.367 7 C CA 1.561 60.571 59.018 -0.013 0.000 1.865 7 C CB -1.008 26.718 27.740 -0.024 0.000 2.277 7 C HN 0.645 nan 8.230 nan 0.000 0.521 8 T N -1.874 112.678 114.554 -0.003 0.000 3.054 8 T HA 0.350 4.699 4.350 -0.002 0.000 0.255 8 T C 0.506 175.210 174.700 0.007 0.000 1.035 8 T CA 0.067 62.167 62.100 0.001 0.000 0.941 8 T CB 0.069 68.937 68.868 -0.000 0.000 1.026 8 T HN 0.325 nan 8.240 nan 0.000 0.533 9 S N 0.003 115.709 115.700 0.011 0.000 2.697 9 S HA 0.723 5.192 4.470 -0.002 0.000 0.289 9 S C -1.022 173.590 174.600 0.022 0.000 1.149 9 S CA -0.921 57.290 58.200 0.018 0.000 0.850 9 S CB 1.556 64.770 63.200 0.024 0.000 1.151 9 S HN 0.296 nan 8.310 nan 0.000 0.491 10 I N 1.425 122.011 120.570 0.026 0.000 2.648 10 I HA 0.607 4.776 4.170 -0.002 0.000 0.304 10 I C -0.487 175.656 176.117 0.042 0.000 1.009 10 I CA -0.673 60.644 61.300 0.028 0.000 1.114 10 I CB 1.649 39.663 38.000 0.023 0.000 1.293 10 I HN 0.825 nan 8.210 nan 0.000 0.449 11 c N 2.302 120.932 118.600 0.050 0.000 2.782 11 c HA 0.717 5.286 4.570 -0.002 0.000 0.328 11 c C 0.227 174.362 174.090 0.075 0.000 1.145 11 c CA -0.701 55.671 56.329 0.073 0.000 1.358 11 c CB 0.696 43.263 42.510 0.095 0.000 1.841 11 c HN 0.867 nan 8.230 nan 0.000 0.477 12 S N 2.631 118.385 115.700 0.090 0.000 2.661 12 S HA 0.426 4.895 4.470 -0.002 0.000 0.265 12 S C 0.932 175.596 174.600 0.107 0.000 1.225 12 S CA -0.211 58.041 58.200 0.088 0.000 0.986 12 S CB 0.573 63.828 63.200 0.092 0.000 1.008 12 S HN 1.529 nan 8.310 nan 0.000 0.565 13 L N 0.368 121.648 121.223 0.096 0.000 2.089 13 L HA -0.112 4.227 4.340 -0.002 0.000 0.213 13 L C 2.183 179.115 176.870 0.104 0.000 1.079 13 L CA 2.037 56.929 54.840 0.087 0.000 0.758 13 L CB -1.281 40.824 42.059 0.076 0.000 0.891 13 L HN 0.873 nan 8.230 nan 0.000 0.433 14 Y N -0.400 119.905 120.300 0.009 0.000 2.373 14 Y HA -0.148 4.401 4.550 -0.002 0.000 0.293 14 Y C 2.413 178.306 175.900 -0.012 0.000 1.129 14 Y CA 1.655 59.753 58.100 -0.004 0.000 1.226 14 Y CB -0.137 38.319 38.460 -0.007 0.000 1.000 14 Y HN 0.382 nan 8.280 nan 0.000 0.549 15 Q N -0.345 119.564 119.800 0.181 0.000 2.245 15 Q HA -0.018 4.321 4.340 -0.002 0.000 0.201 15 Q C 1.985 178.015 176.000 0.051 0.000 0.955 15 Q CA 1.124 56.984 55.803 0.096 0.000 0.870 15 Q CB 0.082 28.918 28.738 0.162 0.000 0.945 15 Q HN 0.492 nan 8.270 nan 0.000 0.461 16 L N 0.315 121.584 121.223 0.076 0.000 2.341 16 L HA -0.068 4.271 4.340 -0.002 0.000 0.214 16 L C 1.772 178.673 176.870 0.050 0.000 1.115 16 L CA 0.660 55.587 54.840 0.145 0.000 0.820 16 L CB 0.008 42.131 42.059 0.105 0.000 0.944 16 L HN 0.168 nan 8.230 nan 0.000 0.452 17 E N 0.207 120.355 120.200 -0.087 0.000 2.409 17 E HA -0.153 4.196 4.350 -0.002 0.000 0.198 17 E C 1.290 177.740 176.600 -0.250 0.000 1.024 17 E CA 0.516 56.827 56.400 -0.148 0.000 0.861 17 E CB -0.140 29.445 29.700 -0.192 0.000 0.788 17 E HN 0.594 nan 8.360 nan 0.000 0.521 18 N N -0.373 118.092 118.700 -0.391 0.000 2.550 18 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 18 N C 0.445 175.591 175.510 -0.608 0.000 1.110 18 N CA 0.469 53.190 53.050 -0.549 0.000 0.912 18 N CB 0.159 38.209 38.487 -0.728 0.000 0.968 18 N HN 0.198 nan 8.380 nan 0.000 0.448 19 Y N -0.488 119.772 120.300 -0.066 0.000 2.458 19 Y HA 0.274 4.824 4.550 -0.000 0.000 0.256 19 Y C 0.822 176.698 175.900 -0.040 0.000 1.159 19 Y CA -0.899 57.175 58.100 -0.042 0.000 1.261 19 Y CB -0.203 38.239 38.460 -0.030 0.000 1.119 19 Y HN 0.008 nan 8.280 nan 0.000 0.524 20 C N 1.289 120.595 119.300 0.009 0.000 2.563 20 C HA 0.163 4.622 4.460 -0.002 0.000 0.358 20 C C 0.944 175.930 174.990 -0.007 0.000 1.336 20 C CA -0.783 58.239 59.018 0.007 0.000 2.454 20 C CB 0.039 27.765 27.740 -0.023 0.000 2.448 20 C HN 0.383 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.699 118.700 -0.002 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.488 38.487 0.001 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667