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 1t20_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLYNTIATL 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 0.000 174.627 174.600 0.044 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 L N 4.536 125.791 121.223 0.053 0.000 2.473 2 L HA 0.320 4.660 4.340 0.000 0.000 0.268 2 L C 0.618 177.576 176.870 0.147 0.000 1.215 2 L CA -0.428 54.461 54.840 0.082 0.000 0.823 2 L CB 0.341 42.435 42.059 0.059 0.000 1.099 2 L HN 0.752 nan 8.230 nan 0.000 0.483 3 Y N 1.584 121.884 120.300 -0.000 0.000 2.397 3 Y HA -0.096 4.454 4.550 -0.000 0.000 0.335 3 Y C 1.343 177.243 175.900 -0.000 0.000 1.213 3 Y CA -0.442 57.658 58.100 -0.000 0.000 1.391 3 Y CB 0.752 39.212 38.460 -0.000 0.000 1.293 3 Y HN 0.658 nan 8.280 nan 0.000 0.557 4 N N 1.810 120.496 118.700 -0.022 0.000 2.173 4 N HA -0.066 4.674 4.740 0.000 0.000 0.184 4 N C -0.261 175.001 175.510 -0.414 0.000 1.025 4 N CA 1.038 53.974 53.050 -0.191 0.000 0.852 4 N CB 0.127 38.570 38.487 -0.073 0.000 0.998 4 N HN 0.584 nan 8.380 nan 0.000 0.427 5 T N 0.617 114.655 114.554 -0.861 0.000 2.929 5 T HA 0.588 4.938 4.350 0.000 0.000 0.284 5 T C -0.242 174.075 174.700 -0.638 0.000 1.014 5 T CA -0.486 61.245 62.100 -0.615 0.000 1.051 5 T CB 2.283 70.896 68.868 -0.425 0.000 1.028 5 T HN 0.110 nan 8.240 nan 0.000 0.485 6 I N 1.644 122.048 120.570 -0.278 0.000 2.599 6 I HA 0.593 4.763 4.170 0.000 0.000 0.285 6 I C -0.625 175.454 176.117 -0.064 0.000 1.168 6 I CA -0.743 60.477 61.300 -0.133 0.000 1.060 6 I CB 0.789 38.738 38.000 -0.084 0.000 1.249 6 I HN 0.784 nan 8.210 nan 0.000 0.442 7 A N 4.686 127.491 122.820 -0.025 0.000 2.322 7 A HA 0.669 4.990 4.320 0.000 0.000 0.269 7 A C 0.364 177.947 177.584 -0.003 0.000 1.094 7 A CA 0.013 52.043 52.037 -0.011 0.000 0.807 7 A CB 0.524 19.528 19.000 0.006 0.000 1.047 7 A HN 0.737 nan 8.150 nan 0.000 0.487 8 T N 0.258 114.809 114.554 -0.004 0.000 2.874 8 T HA 0.589 4.940 4.350 0.000 0.000 0.281 8 T C 0.460 175.162 174.700 0.003 0.000 0.994 8 T CA -0.698 61.401 62.100 -0.001 0.000 1.015 8 T CB 0.293 69.158 68.868 -0.005 0.000 1.028 8 T HN 0.431 nan 8.240 nan 0.000 0.523 9 L N 0.000 121.225 121.223 0.004 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.843 54.840 0.005 0.000 0.813 9 L CB 0.000 42.062 42.059 0.005 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502