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 3eht_1_B DATA FIRST_RESID 31 DATA SEQUENCE AHSNRKLMEI I 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.618 177.584 0.057 0.000 1.274 31 A CA 0.000 52.060 52.037 0.038 0.000 0.836 31 A CB 0.000 19.031 19.000 0.052 0.000 0.831 32 H N 2.073 121.143 119.070 -0.000 0.000 2.333 32 H HA -0.002 4.554 4.556 -0.000 0.000 0.302 32 H C 2.053 177.381 175.328 -0.000 0.000 1.075 32 H CA 3.072 59.120 56.048 -0.000 0.000 1.348 32 H CB -0.097 29.665 29.762 -0.000 0.000 1.393 32 H HN 0.526 nan 8.280 nan 0.000 0.509 33 S N -0.859 114.618 115.700 -0.371 0.000 2.603 33 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 33 S C 1.293 175.790 174.600 -0.171 0.000 0.972 33 S CA 0.622 58.613 58.200 -0.347 0.000 0.935 33 S CB -0.112 62.978 63.200 -0.183 0.000 0.769 33 S HN 0.477 nan 8.310 nan 0.000 0.536 34 N N 1.008 119.643 118.700 -0.109 0.000 2.348 34 N HA 0.243 4.983 4.740 -0.000 0.000 0.183 34 N C 1.570 177.054 175.510 -0.043 0.000 1.094 34 N CA 0.108 53.124 53.050 -0.057 0.000 0.885 34 N CB 0.062 38.533 38.487 -0.026 0.000 1.065 34 N HN 0.404 nan 8.380 nan 0.000 0.472 35 R N 1.467 121.943 120.500 -0.040 0.000 2.073 35 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 35 R C 2.167 178.446 176.300 -0.035 0.000 1.120 35 R CA 1.010 57.100 56.100 -0.017 0.000 0.967 35 R CB -0.047 30.264 30.300 0.019 0.000 0.862 35 R HN 0.154 nan 8.270 nan 0.000 0.436 36 K N 0.917 121.269 120.400 -0.079 0.000 2.074 36 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 36 K C 1.917 178.481 176.600 -0.060 0.000 1.048 36 K CA 1.473 57.711 56.287 -0.082 0.000 0.926 36 K CB -0.188 32.217 32.500 -0.158 0.000 0.713 36 K HN 0.048 nan 8.250 nan 0.000 0.444 37 L N 1.333 122.517 121.223 -0.065 0.000 1.976 37 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 37 L C 2.649 179.502 176.870 -0.029 0.000 1.071 37 L CA 1.821 56.634 54.840 -0.044 0.000 0.746 37 L CB -0.343 41.691 42.059 -0.042 0.000 0.890 37 L HN 0.261 nan 8.230 nan 0.000 0.432 38 M N -1.111 118.474 119.600 -0.025 0.000 2.337 38 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 38 M C 1.953 178.246 176.300 -0.011 0.000 1.067 38 M CA 1.531 56.822 55.300 -0.015 0.000 1.074 38 M CB -0.224 32.369 32.600 -0.011 0.000 1.395 38 M HN 0.301 nan 8.290 nan 0.000 0.431 39 E N 0.029 120.221 120.200 -0.013 0.000 2.112 39 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 39 E C 1.816 178.411 176.600 -0.009 0.000 0.979 39 E CA 1.043 57.438 56.400 -0.008 0.000 0.814 39 E CB 0.023 29.719 29.700 -0.006 0.000 0.762 39 E HN 0.530 nan 8.360 nan 0.000 0.460 40 I N 0.948 121.511 120.570 -0.013 0.000 2.277 40 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 40 I C 1.083 177.194 176.117 -0.010 0.000 1.094 40 I CA 0.097 61.390 61.300 -0.011 0.000 1.393 40 I CB -0.074 37.917 38.000 -0.015 0.000 1.078 40 I HN 0.023 nan 8.210 nan 0.000 0.417 41 I N 0.000 120.563 120.570 -0.011 0.000 0.000 41 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 41 I CA 0.000 61.294 61.300 -0.010 0.000 0.000 41 I CB 0.000 37.993 38.000 -0.011 0.000 0.000 41 I HN 0.000 nan 8.210 nan 0.000 0.000