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 1bt6_1_D DATA FIRST_RESID 1 DATA SEQUENCE STVHEILSKL S 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 0.000 174.643 174.600 0.072 0.000 1.055 1 S CA 0.000 58.227 58.200 0.044 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 T N -0.158 114.425 114.554 0.050 0.000 3.067 2 T HA 0.254 4.604 4.350 0.000 0.000 0.257 2 T C 1.496 176.221 174.700 0.043 0.000 1.105 2 T CA 1.149 63.274 62.100 0.041 0.000 1.104 2 T CB 0.189 69.072 68.868 0.024 0.000 0.925 2 T HN 0.142 nan 8.240 nan 0.000 0.498 3 V N 0.869 120.816 119.914 0.056 0.000 2.649 3 V HA 0.038 4.158 4.120 0.000 0.000 0.248 3 V C 2.440 178.574 176.094 0.066 0.000 1.054 3 V CA 1.638 63.967 62.300 0.048 0.000 1.073 3 V CB -0.521 31.329 31.823 0.044 0.000 0.699 3 V HN 0.647 nan 8.190 nan 0.000 0.463 4 H N 0.403 119.473 119.070 -0.000 0.000 2.357 4 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 4 H C 2.066 177.394 175.328 -0.000 0.000 1.082 4 H CA 2.102 58.150 56.048 -0.000 0.000 1.342 4 H CB 0.136 29.898 29.762 -0.000 0.000 1.389 4 H HN 0.490 nan 8.280 nan 0.000 0.511 5 E N 0.272 120.487 120.200 0.026 0.000 2.041 5 E HA -0.218 4.132 4.350 0.000 0.000 0.227 5 E C 2.002 178.576 176.600 -0.043 0.000 1.039 5 E CA 2.341 58.741 56.400 -0.001 0.000 0.904 5 E CB -0.430 29.286 29.700 0.027 0.000 0.808 5 E HN 0.387 nan 8.360 nan 0.000 0.510 6 I N 0.549 121.105 120.570 -0.023 0.000 2.118 6 I HA -0.277 3.893 4.170 0.000 0.000 0.241 6 I C 2.580 178.668 176.117 -0.048 0.000 1.070 6 I CA 1.368 62.652 61.300 -0.026 0.000 1.327 6 I CB -1.409 36.584 38.000 -0.012 0.000 1.034 6 I HN 0.306 nan 8.210 nan 0.000 0.405 7 L N -0.307 120.875 121.223 -0.069 0.000 2.265 7 L HA -0.194 4.146 4.340 0.000 0.000 0.215 7 L C 2.486 179.295 176.870 -0.101 0.000 1.117 7 L CA 0.916 55.708 54.840 -0.080 0.000 0.782 7 L CB -0.398 41.610 42.059 -0.085 0.000 0.914 7 L HN 0.210 nan 8.230 nan 0.000 0.441 8 S N -0.707 114.915 115.700 -0.131 0.000 2.414 8 S HA -0.044 4.426 4.470 0.000 0.000 0.227 8 S C 1.650 176.211 174.600 -0.066 0.000 1.022 8 S CA 0.778 58.907 58.200 -0.119 0.000 0.958 8 S CB 0.112 63.224 63.200 -0.146 0.000 0.797 8 S HN 0.291 nan 8.310 nan 0.000 0.493 9 K N 1.216 121.585 120.400 -0.052 0.000 2.444 9 K HA 0.273 4.593 4.320 0.000 0.000 0.193 9 K C 1.034 177.617 176.600 -0.028 0.000 1.024 9 K CA 0.214 56.481 56.287 -0.033 0.000 1.077 9 K CB -0.162 32.323 32.500 -0.025 0.000 0.833 9 K HN 0.378 nan 8.250 nan 0.000 0.517 10 L N -0.498 120.705 121.223 -0.033 0.000 2.590 10 L HA 0.146 4.486 4.340 0.000 0.000 0.227 10 L C 0.797 177.653 176.870 -0.024 0.000 1.099 10 L CA 0.029 54.854 54.840 -0.025 0.000 0.872 10 L CB 0.380 42.425 42.059 -0.023 0.000 1.088 10 L HN -0.101 nan 8.230 nan 0.000 0.479 11 S N 0.000 115.682 115.700 -0.031 0.000 0.000 11 S HA 0.000 4.470 4.470 0.000 0.000 0.000 11 S CA 0.000 58.182 58.200 -0.029 0.000 0.000 11 S CB 0.000 63.178 63.200 -0.038 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000