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 3o6m_1_C DATA FIRST_RESID 6 DATA SEQUENCE PKLEPWKHP 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.272 177.300 -0.047 0.000 1.155 6 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 6 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 7 K N 2.486 122.853 120.400 -0.054 0.000 2.724 7 K HA 0.467 4.787 4.320 0.000 0.000 0.198 7 K C 0.055 176.603 176.600 -0.088 0.000 1.099 7 K CA -0.359 55.892 56.287 -0.060 0.000 1.025 7 K CB 0.838 33.311 32.500 -0.044 0.000 1.509 7 K HN 0.322 nan 8.250 nan 0.000 0.564 8 L N 0.686 121.838 121.223 -0.118 0.000 2.358 8 L HA 0.369 4.709 4.340 0.000 0.000 0.268 8 L C 0.570 177.294 176.870 -0.244 0.000 1.032 8 L CA -1.012 53.715 54.840 -0.189 0.000 0.805 8 L CB 1.247 43.188 42.059 -0.197 0.000 1.253 8 L HN 0.312 nan 8.230 nan 0.000 0.452 9 E N 1.186 121.148 120.200 -0.397 0.000 2.392 9 E HA 0.048 4.399 4.350 0.000 0.000 0.259 9 E C -1.644 174.661 176.600 -0.492 0.000 1.108 9 E CA -1.215 54.907 56.400 -0.463 0.000 0.916 9 E CB 0.627 29.902 29.700 -0.708 0.000 0.989 9 E HN 0.340 nan 8.360 nan 0.000 0.432 10 P HA -0.182 nan 4.420 nan 0.000 0.216 10 P C 0.664 177.909 177.300 -0.092 0.000 1.150 10 P CA 1.179 64.200 63.100 -0.132 0.000 0.837 10 P CB -0.024 31.674 31.700 -0.002 0.000 0.786 11 W N -0.973 120.325 121.300 -0.003 0.000 2.825 11 W HA 0.141 4.801 4.660 0.000 0.000 0.243 11 W C 0.050 176.576 176.519 0.011 0.000 1.293 11 W CA -0.174 57.171 57.345 0.001 0.000 1.403 11 W CB -0.986 28.477 29.460 0.005 0.000 1.134 11 W HN -0.151 nan 8.180 nan 0.000 0.666 12 K N 1.537 121.744 120.400 -0.321 0.000 2.319 12 K HA -0.027 4.293 4.320 0.000 0.000 0.265 12 K C 0.192 176.777 176.600 -0.025 0.000 1.000 12 K CA -0.242 55.920 56.287 -0.208 0.000 0.943 12 K CB 0.226 32.492 32.500 -0.389 0.000 0.950 12 K HN -0.030 nan 8.250 nan 0.000 0.485 13 H N 4.457 123.515 119.070 -0.019 0.000 2.975 13 H HA 0.068 4.625 4.556 0.000 0.000 0.303 13 H C -1.495 173.815 175.328 -0.030 0.000 1.023 13 H CA -1.211 54.834 56.048 -0.004 0.000 1.473 13 H CB 0.314 30.085 29.762 0.015 0.000 1.498 13 H HN 0.385 nan 8.280 nan 0.000 0.549 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 14 P CB 0.000 31.615 31.700 -0.142 0.000 0.726