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 3buy_1_C DATA FIRST_RESID 1 DATA SEQUENCE LSLRNPILV 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 S N 2.010 117.710 115.700 -0.000 0.000 2.576 2 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 2 S C -0.538 174.062 174.600 -0.000 0.000 1.352 2 S CA -0.166 58.034 58.200 -0.000 0.000 1.021 2 S CB 0.469 63.669 63.200 -0.000 0.000 0.887 2 S HN 0.636 8.946 8.310 -0.000 0.000 0.542 3 L N 4.549 125.772 121.223 -0.000 0.000 2.334 3 L HA 0.679 5.019 4.340 -0.000 0.000 0.276 3 L C -0.311 176.559 176.870 -0.000 0.000 1.014 3 L CA -0.476 54.364 54.840 -0.000 0.000 0.815 3 L CB 1.522 43.581 42.059 -0.000 0.000 1.268 3 L HN 0.735 8.965 8.230 -0.000 0.000 0.428 4 R N 2.676 123.176 120.500 -0.000 0.000 2.387 4 R HA 0.462 4.802 4.340 -0.000 0.000 0.314 4 R C -1.074 175.226 176.300 -0.000 0.000 0.958 4 R CA -0.519 55.581 56.100 -0.000 0.000 0.846 4 R CB 0.438 30.738 30.300 -0.000 0.000 1.147 4 R HN 0.760 9.030 8.270 -0.000 0.000 0.447 5 N N 4.720 123.420 118.700 -0.000 0.000 2.452 5 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 5 N C -1.337 174.173 175.510 -0.000 0.000 1.209 5 N CA -1.134 51.916 53.050 -0.000 0.000 0.929 5 N CB 1.030 39.517 38.487 -0.000 0.000 1.063 5 N HN 0.584 8.964 8.380 -0.000 0.000 0.472 6 P HA 0.034 4.454 4.420 -0.000 0.000 0.217 6 P C -0.154 177.146 177.300 -0.000 0.000 1.154 6 P CA 1.184 64.284 63.100 -0.000 0.000 0.841 6 P CB 0.651 32.350 31.700 -0.000 0.000 0.788 7 I N -0.165 120.405 120.570 -0.000 0.000 2.582 7 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 7 I C 0.426 176.543 176.117 -0.000 0.000 1.066 7 I CA -1.597 59.703 61.300 -0.000 0.000 1.053 7 I CB 1.906 39.906 38.000 -0.000 0.000 1.241 7 I HN -0.169 8.041 8.210 -0.000 0.000 0.421 8 L N 4.019 125.242 121.223 -0.000 0.000 2.467 8 L HA 0.239 4.579 4.340 -0.000 0.000 0.270 8 L C 0.651 177.521 176.870 -0.000 0.000 1.205 8 L CA -0.179 54.661 54.840 -0.000 0.000 0.828 8 L CB 0.748 42.807 42.059 -0.000 0.000 1.101 8 L HN 0.291 8.521 8.230 -0.000 0.000 0.479 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556