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 3ngy_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.476 174.600 -0.207 0.000 1.055 1 S CA 0.000 58.131 58.200 -0.114 0.000 1.107 1 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 2 H N 0.744 119.888 119.070 0.123 0.000 2.740 2 H HA 0.433 4.991 4.556 0.003 0.000 0.265 2 H C -0.091 175.161 175.328 -0.126 0.000 0.978 2 H CA 0.310 56.372 56.048 0.024 0.000 1.198 2 H CB 0.280 30.066 29.762 0.040 0.000 1.467 2 H HN 0.453 nan 8.280 nan 0.000 0.511 3 H N -0.302 118.825 119.070 0.095 0.000 2.572 3 H HA 0.331 4.890 4.556 0.005 0.000 0.359 3 H C -0.916 174.408 175.328 -0.008 0.000 1.134 3 H CA -0.534 55.517 56.048 0.004 0.000 1.187 3 H CB 2.618 32.377 29.762 -0.005 0.000 1.597 3 H HN 0.219 nan 8.280 nan 0.000 0.524 4 H N 1.564 120.550 119.070 -0.139 0.000 2.865 4 H HA 0.268 4.827 4.556 0.006 0.000 0.362 4 H C -1.217 173.908 175.328 -0.338 0.000 1.114 4 H CA -0.463 55.483 56.048 -0.168 0.000 1.208 4 H CB 1.215 30.893 29.762 -0.140 0.000 1.727 4 H HN 0.591 nan 8.280 nan 0.000 0.534 5 H N 3.849 122.508 119.070 -0.686 0.000 2.492 5 H HA 0.294 4.853 4.556 0.005 0.000 0.345 5 H C -0.058 174.915 175.328 -0.591 0.000 1.136 5 H CA -0.705 55.107 56.048 -0.394 0.000 1.202 5 H CB 1.383 31.030 29.762 -0.192 0.000 1.524 5 H HN 0.648 nan 8.280 nan 0.000 0.506 6 H N 0.000 119.051 119.070 -0.031 0.000 2.539 6 H HA 0.000 4.560 4.556 0.006 0.000 0.296 6 H CA 0.000 56.058 56.048 0.017 0.000 1.023 6 H CB 0.000 29.804 29.762 0.070 0.000 1.292 6 H HN 0.000 nan 8.280 nan 0.000 0.496