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 1vq4_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.093 176.117 -0.040 0.000 1.063 12 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 12 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 13 P HA 0.003 nan 4.420 nan 0.000 0.264 13 P C 0.867 178.116 177.300 -0.085 0.000 1.173 13 P CA 0.514 63.619 63.100 0.008 0.000 0.761 13 P CB 0.918 32.653 31.700 0.057 0.000 0.794 14 E N 1.999 122.223 120.200 0.040 0.000 2.072 14 E HA -0.133 4.217 4.350 0.000 0.000 0.190 14 E C 1.713 178.314 176.600 0.002 0.000 0.982 14 E CA 0.877 57.289 56.400 0.019 0.000 0.803 14 E CB -0.301 29.443 29.700 0.073 0.000 0.755 14 E HN 0.714 nan 8.360 nan 0.000 0.453 15 W N 1.976 123.276 121.300 -0.000 0.000 2.387 15 W HA -0.143 4.517 4.660 -0.000 0.000 0.272 15 W C 1.040 177.559 176.519 -0.000 0.000 1.224 15 W CA 0.670 58.015 57.345 -0.000 0.000 1.210 15 W CB -0.449 29.011 29.460 -0.000 0.000 1.125 15 W HN -0.053 nan 8.180 nan 0.000 0.572 16 K N 0.540 120.364 120.400 -0.959 0.000 2.166 16 K HA -0.054 4.266 4.320 0.000 0.000 0.201 16 K C 2.345 178.707 176.600 -0.397 0.000 1.052 16 K CA 1.116 56.851 56.287 -0.920 0.000 0.969 16 K CB -0.180 31.748 32.500 -0.953 0.000 0.761 16 K HN 0.183 nan 8.250 nan 0.000 0.459 17 Q N 0.724 120.368 119.800 -0.261 0.000 2.123 17 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 17 Q C 1.731 177.676 176.000 -0.093 0.000 0.966 17 Q CA 1.170 56.888 55.803 -0.142 0.000 0.845 17 Q CB 0.135 28.817 28.738 -0.094 0.000 0.907 17 Q HN 0.335 nan 8.270 nan 0.000 0.439 18 E N 0.746 120.906 120.200 -0.067 0.000 2.047 18 E HA -0.226 4.124 4.350 0.000 0.000 0.191 18 E C 1.897 178.488 176.600 -0.015 0.000 0.987 18 E CA 1.058 57.450 56.400 -0.014 0.000 0.799 18 E CB 0.048 29.770 29.700 0.038 0.000 0.752 18 E HN 0.209 nan 8.360 nan 0.000 0.449 19 E N 0.838 121.022 120.200 -0.027 0.000 2.070 19 E HA -0.188 4.162 4.350 0.000 0.000 0.197 19 E C 2.005 178.582 176.600 -0.037 0.000 1.004 19 E CA 1.258 57.651 56.400 -0.012 0.000 0.805 19 E CB -0.191 29.492 29.700 -0.028 0.000 0.744 19 E HN 0.023 nan 8.360 nan 0.000 0.451 20 V N 1.617 121.485 119.914 -0.077 0.000 2.453 20 V HA -0.293 3.827 4.120 0.000 0.000 0.252 20 V C 1.797 177.869 176.094 -0.037 0.000 1.068 20 V CA 2.178 64.439 62.300 -0.063 0.000 1.070 20 V CB -0.621 31.154 31.823 -0.081 0.000 0.664 20 V HN 0.341 nan 8.190 nan 0.000 0.461 21 D N 0.538 120.920 120.400 -0.030 0.000 2.085 21 D HA -0.093 4.547 4.640 0.000 0.000 0.199 21 D C 2.310 178.606 176.300 -0.007 0.000 0.981 21 D CA 1.663 55.653 54.000 -0.017 0.000 0.834 21 D CB -0.424 40.369 40.800 -0.012 0.000 0.992 21 D HN 0.422 nan 8.370 nan 0.000 0.457 22 A N 1.028 123.848 122.820 -0.000 0.000 1.997 22 A HA -0.199 4.121 4.320 0.000 0.000 0.221 22 A C 2.366 179.953 177.584 0.005 0.000 1.172 22 A CA 1.194 53.236 52.037 0.007 0.000 0.645 22 A CB -0.808 18.203 19.000 0.019 0.000 0.813 22 A HN 0.236 nan 8.150 nan 0.000 0.454 23 I N -0.865 119.705 120.570 -0.000 0.000 2.233 23 I HA -0.156 4.014 4.170 0.000 0.000 0.243 23 I C 2.225 178.339 176.117 -0.004 0.000 1.093 23 I CA 0.906 62.206 61.300 -0.001 0.000 1.380 23 I CB -0.409 37.587 38.000 -0.007 0.000 1.067 23 I HN 0.122 nan 8.210 nan 0.000 0.413 24 V N 0.925 120.834 119.914 -0.009 0.000 2.568 24 V HA -0.269 3.851 4.120 0.000 0.000 0.253 24 V C 2.328 178.419 176.094 -0.005 0.000 1.072 24 V CA 1.742 64.037 62.300 -0.009 0.000 1.084 24 V CB -0.742 31.073 31.823 -0.013 0.000 0.676 24 V HN 0.439 nan 8.190 nan 0.000 0.469 25 E N -0.380 119.818 120.200 -0.003 0.000 2.016 25 E HA -0.163 4.187 4.350 0.000 0.000 0.190 25 E C 2.286 178.886 176.600 0.001 0.000 0.985 25 E CA 1.348 57.747 56.400 -0.001 0.000 0.802 25 E CB -0.185 29.516 29.700 0.002 0.000 0.762 25 E HN 0.502 nan 8.360 nan 0.000 0.448 26 M N 0.487 120.088 119.600 0.002 0.000 2.213 26 M HA -0.136 4.344 4.480 0.000 0.000 0.263 26 M C 2.226 178.527 176.300 0.001 0.000 1.062 26 M CA 1.094 56.395 55.300 0.003 0.000 1.105 26 M CB -0.201 32.402 32.600 0.005 0.000 1.385 26 M HN 0.151 nan 8.290 nan 0.000 0.417 27 I N -0.145 120.425 120.570 -0.000 0.000 2.454 27 I HA -0.261 3.909 4.170 0.000 0.000 0.254 27 I C 2.063 178.179 176.117 -0.001 0.000 1.156 27 I CA 1.318 62.617 61.300 -0.001 0.000 1.433 27 I CB -0.361 37.637 38.000 -0.003 0.000 1.082 27 I HN 0.370 nan 8.210 nan 0.000 0.432 28 E N 0.349 120.548 120.200 -0.002 0.000 2.112 28 E HA -0.067 4.283 4.350 0.000 0.000 0.190 28 E C 1.184 177.783 176.600 -0.001 0.000 0.979 28 E CA 0.818 57.217 56.400 -0.002 0.000 0.814 28 E CB 0.207 29.906 29.700 -0.002 0.000 0.762 28 E HN 0.488 nan 8.360 nan 0.000 0.460 64 N N 0.020 118.730 118.700 0.017 0.000 2.094 64 N HA -0.234 4.506 4.740 0.000 0.000 0.191 64 N C 1.422 176.930 175.510 -0.003 0.000 1.023 64 N CA 2.097 55.152 53.050 0.007 0.000 0.857 64 N CB -0.016 38.476 38.487 0.008 0.000 1.013 64 N HN 0.646 nan 8.380 nan 0.000 0.426 65 T N 0.360 114.911 114.554 -0.006 0.000 2.720 65 T HA -0.088 4.262 4.350 0.000 0.000 0.268 65 T C 1.946 176.625 174.700 -0.034 0.000 1.037 65 T CA 0.840 62.929 62.100 -0.019 0.000 1.144 65 T CB -0.573 68.282 68.868 -0.023 0.000 0.864 65 T HN 0.155 nan 8.240 nan 0.000 0.444 66 L N 0.184 121.383 121.223 -0.040 0.000 2.156 66 L HA 0.120 4.460 4.340 0.000 0.000 0.208 66 L C 2.758 179.607 176.870 -0.035 0.000 1.095 66 L CA 0.772 55.579 54.840 -0.056 0.000 0.770 66 L CB -0.625 41.392 42.059 -0.070 0.000 0.914 66 L HN 0.266 nan 8.230 nan 0.000 0.439 67 L N -0.331 120.881 121.223 -0.019 0.000 2.005 67 L HA -0.165 4.175 4.340 0.000 0.000 0.207 67 L C 2.479 179.340 176.870 -0.014 0.000 1.072 67 L CA 1.325 56.157 54.840 -0.012 0.000 0.744 67 L CB -0.606 41.451 42.059 -0.003 0.000 0.895 67 L HN 0.261 nan 8.230 nan 0.000 0.433 68 E N -0.052 120.140 120.200 -0.014 0.000 2.160 68 E HA -0.274 4.076 4.350 0.000 0.000 0.195 68 E C 2.213 178.802 176.600 -0.020 0.000 0.991 68 E CA 1.052 57.444 56.400 -0.014 0.000 0.810 68 E CB -0.082 29.610 29.700 -0.013 0.000 0.742 68 E HN 0.218 nan 8.360 nan 0.000 0.466 69 R N 1.080 121.564 120.500 -0.027 0.000 2.062 69 R HA -0.075 4.265 4.340 0.000 0.000 0.231 69 R C 2.129 178.411 176.300 -0.029 0.000 1.136 69 R CA 1.708 57.787 56.100 -0.034 0.000 0.948 69 R CB -0.772 29.498 30.300 -0.050 0.000 0.845 69 R HN 0.156 nan 8.270 nan 0.000 0.430 70 A N 0.541 123.344 122.820 -0.028 0.000 1.908 70 A HA -0.135 4.185 4.320 0.000 0.000 0.218 70 A C 2.271 179.845 177.584 -0.017 0.000 1.181 70 A CA 1.732 53.755 52.037 -0.023 0.000 0.627 70 A CB -0.759 18.230 19.000 -0.019 0.000 0.818 70 A HN 0.347 nan 8.150 nan 0.000 0.445 71 L N -0.611 120.603 121.223 -0.014 0.000 2.017 71 L HA -0.200 4.140 4.340 0.000 0.000 0.208 71 L C 2.053 178.917 176.870 -0.012 0.000 1.073 71 L CA 1.528 56.362 54.840 -0.011 0.000 0.745 71 L CB -0.859 41.195 42.059 -0.009 0.000 0.894 71 L HN 0.312 nan 8.230 nan 0.000 0.432 72 D N 0.129 120.521 120.400 -0.014 0.000 2.322 72 D HA -0.119 4.521 4.640 0.000 0.000 0.210 72 D C 0.445 176.737 176.300 -0.013 0.000 0.983 72 D CA 1.000 54.992 54.000 -0.013 0.000 0.902 72 D CB -0.039 40.751 40.800 -0.016 0.000 0.905 72 D HN 0.426 nan 8.370 nan 0.000 0.483 73 D N 0.000 120.391 120.400 -0.014 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.992 54.000 -0.014 0.000 0.000 73 D CB 0.000 40.790 40.800 -0.017 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000