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 1akg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSLPPcAL SNPDYc 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 3.981 3.960 0.036 0.000 0.244 1 G C 0.000 174.936 174.900 0.060 0.000 0.946 1 G CA 0.000 45.130 45.100 0.049 0.000 0.502 2 c N -0.353 118.304 118.600 0.094 0.000 2.385 2 c HA -0.131 4.460 4.570 0.036 0.000 0.275 2 c C 2.969 177.115 174.090 0.093 0.000 1.207 2 c CA 2.146 58.535 56.329 0.100 0.000 1.760 2 c CB -1.435 41.175 42.510 0.166 0.000 2.051 2 c HN 0.651 nan 8.230 nan 0.000 0.467 3 c N 1.373 120.033 118.600 0.101 0.000 2.472 3 c HA 0.027 4.618 4.570 0.036 0.000 0.278 3 c C 2.526 176.639 174.090 0.038 0.000 1.447 3 c CA 1.203 57.572 56.329 0.067 0.000 1.773 3 c CB -1.722 40.813 42.510 0.042 0.000 1.793 3 c HN 0.875 nan 8.230 nan 0.000 0.544 4 S N -0.854 114.866 115.700 0.034 0.000 2.539 4 S HA 0.307 4.798 4.470 0.036 0.000 0.221 4 S C -0.124 174.488 174.600 0.021 0.000 0.987 4 S CA -0.132 58.081 58.200 0.022 0.000 0.929 4 S CB -0.145 63.066 63.200 0.017 0.000 0.832 4 S HN 0.372 nan 8.310 nan 0.000 0.492 5 L N 2.485 123.724 121.223 0.026 0.000 2.324 5 L HA 0.561 4.922 4.340 0.036 0.000 0.274 5 L C -2.244 174.638 176.870 0.020 0.000 1.012 5 L CA -2.242 52.610 54.840 0.020 0.000 0.859 5 L CB 1.391 43.462 42.059 0.020 0.000 1.224 5 L HN -0.162 nan 8.230 nan 0.000 0.429 6 P HA -0.164 nan 4.420 nan 0.000 0.219 6 P C -1.503 175.805 177.300 0.013 0.000 1.161 6 P CA 1.997 65.105 63.100 0.014 0.000 0.909 6 P CB -0.692 31.014 31.700 0.010 0.000 0.793 7 P HA -0.132 nan 4.420 nan 0.000 0.216 7 P C 1.793 179.096 177.300 0.005 0.000 1.150 7 P CA 1.131 64.235 63.100 0.006 0.000 0.837 7 P CB -0.554 31.147 31.700 0.003 0.000 0.786 8 c N -0.644 117.961 118.600 0.009 0.000 2.466 8 c HA 0.115 4.707 4.570 0.036 0.000 0.278 8 c C 2.826 176.930 174.090 0.023 0.000 1.288 8 c CA 1.187 57.520 56.329 0.008 0.000 1.722 8 c CB -1.651 40.866 42.510 0.013 0.000 2.017 8 c HN 0.203 nan 8.230 nan 0.000 0.488 9 A N 0.091 122.934 122.820 0.038 0.000 1.940 9 A HA -0.138 4.204 4.320 0.036 0.000 0.219 9 A C 2.041 179.649 177.584 0.039 0.000 1.176 9 A CA 1.862 53.931 52.037 0.053 0.000 0.631 9 A CB -0.794 18.233 19.000 0.045 0.000 0.814 9 A HN 0.604 nan 8.150 nan 0.000 0.446 10 L N 0.732 121.969 121.223 0.023 0.000 2.083 10 L HA -0.137 4.225 4.340 0.036 0.000 0.209 10 L C 2.601 179.478 176.870 0.012 0.000 1.083 10 L CA 2.598 57.447 54.840 0.016 0.000 0.752 10 L CB -0.356 41.709 42.059 0.010 0.000 0.899 10 L HN 0.481 nan 8.230 nan 0.000 0.433 11 S N -2.097 113.606 115.700 0.005 0.000 2.558 11 S HA 0.107 4.598 4.470 0.036 0.000 0.217 11 S C 0.831 175.424 174.600 -0.012 0.000 0.975 11 S CA -0.002 58.194 58.200 -0.007 0.000 0.912 11 S CB -0.347 62.841 63.200 -0.019 0.000 0.776 11 S HN 0.529 nan 8.310 nan 0.000 0.526 12 N N 2.072 120.777 118.700 0.008 0.000 2.679 12 N HA 0.198 4.959 4.740 0.036 0.000 0.302 12 N C -2.326 173.244 175.510 0.099 0.000 1.941 12 N CA -0.996 52.069 53.050 0.024 0.000 0.875 12 N CB 1.588 40.054 38.487 -0.034 0.000 1.278 12 N HN 0.303 nan 8.380 nan 0.000 0.490 13 P HA -0.111 nan 4.420 nan 0.000 0.216 13 P C 0.615 177.960 177.300 0.076 0.000 1.153 13 P CA 1.286 64.424 63.100 0.064 0.000 0.848 13 P CB 0.512 32.234 31.700 0.038 0.000 0.787 14 D N -1.373 119.076 120.400 0.082 0.000 2.183 14 D HA -0.148 4.514 4.640 0.036 0.000 0.203 14 D C 2.060 178.427 176.300 0.112 0.000 0.969 14 D CA 0.830 54.876 54.000 0.076 0.000 0.842 14 D CB -0.685 40.152 40.800 0.063 0.000 0.957 14 D HN 0.219 nan 8.370 nan 0.000 0.484 15 Y N 1.521 121.821 120.300 -0.000 0.000 2.163 15 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 15 Y C 1.409 177.309 175.900 -0.000 0.000 1.136 15 Y CA 0.666 58.766 58.100 -0.000 0.000 1.147 15 Y CB -0.138 38.322 38.460 -0.000 0.000 0.987 15 Y HN -0.070 nan 8.280 nan 0.000 0.509 16 c N 0.000 118.673 118.600 0.121 0.000 2.653 16 c HA 0.000 4.591 4.570 0.036 0.000 0.325 16 c CA 0.000 56.335 56.329 0.011 0.000 1.963 16 c CB 0.000 42.560 42.510 0.084 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568