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 1jwg_1_C DATA FIRST_RESID 7 DATA SEQUENCE DEDLLHI 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.305 176.300 0.009 0.000 2.045 7 D CA 0.000 54.004 54.000 0.006 0.000 0.868 7 D CB 0.000 40.803 40.800 0.004 0.000 0.688 8 E N 0.701 120.907 120.200 0.010 0.000 2.369 8 E HA 0.248 4.598 4.350 -0.000 0.000 0.255 8 E C -0.299 176.311 176.600 0.018 0.000 1.172 8 E CA -0.273 56.136 56.400 0.015 0.000 0.932 8 E CB 0.389 30.099 29.700 0.016 0.000 1.040 8 E HN 0.349 nan 8.360 nan 0.000 0.454 9 D N 0.760 121.176 120.400 0.028 0.000 2.372 9 D HA 0.079 4.719 4.640 -0.000 0.000 0.243 9 D C 0.207 176.523 176.300 0.026 0.000 1.121 9 D CA -0.437 53.583 54.000 0.034 0.000 0.898 9 D CB 0.626 41.466 40.800 0.066 0.000 1.202 9 D HN 0.128 nan 8.370 nan 0.000 0.428 10 L N 2.353 123.577 121.223 0.001 0.000 2.525 10 L HA -0.009 4.331 4.340 -0.000 0.000 0.278 10 L C -0.280 176.578 176.870 -0.021 0.000 1.218 10 L CA -0.137 54.690 54.840 -0.022 0.000 0.878 10 L CB 0.105 42.132 42.059 -0.053 0.000 1.127 10 L HN 0.276 nan 8.230 nan 0.000 0.492 11 L N 5.089 126.310 121.223 -0.004 0.000 2.514 11 L HA 0.042 4.382 4.340 -0.000 0.000 0.280 11 L C -0.263 176.603 176.870 -0.007 0.000 1.223 11 L CA 0.725 55.584 54.840 0.032 0.000 0.864 11 L CB 0.011 42.085 42.059 0.025 0.000 1.118 11 L HN 0.615 nan 8.230 nan 0.000 0.494 12 H N 4.397 123.467 119.070 -0.000 0.000 2.604 12 H HA 0.481 5.037 4.556 -0.000 0.000 0.306 12 H C 0.141 175.469 175.328 -0.000 0.000 1.075 12 H CA 0.038 56.086 56.048 -0.000 0.000 1.357 12 H CB 0.627 30.389 29.762 -0.000 0.000 1.426 12 H HN 0.562 nan 8.280 nan 0.000 0.470 13 I N 0.000 120.609 120.570 0.065 0.000 2.984 13 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 13 I CA 0.000 61.327 61.300 0.046 0.000 1.566 13 I CB 0.000 38.010 38.000 0.017 0.000 1.214 13 I HN 0.000 nan 8.210 nan 0.000 0.494