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 2x4o_1_C DATA FIRST_RESID 1 DATA SEQUENCE KLTPLCVTL 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 L N 1.051 122.274 121.223 -0.000 0.000 2.479 2 L HA 0.145 4.485 4.340 -0.000 0.000 0.270 2 L C 1.153 178.023 176.870 -0.000 0.000 1.236 2 L CA 0.147 54.987 54.840 -0.000 0.000 0.823 2 L CB 0.322 42.380 42.059 -0.000 0.000 1.098 2 L HN 0.607 8.837 8.230 -0.000 0.000 0.500 3 T N 0.503 115.057 114.554 -0.000 0.000 2.919 3 T HA 0.216 4.566 4.350 -0.000 0.000 0.302 3 T C -1.636 173.064 174.700 -0.000 0.000 1.031 3 T CA -1.030 61.070 62.100 -0.000 0.000 1.127 3 T CB 0.750 69.618 68.868 -0.000 0.000 0.952 3 T HN 0.449 8.689 8.240 -0.000 0.000 0.540 4 P HA 0.334 4.754 4.420 -0.000 0.000 0.262 4 P C -0.183 177.117 177.300 -0.000 0.000 1.304 4 P CA -0.229 62.871 63.100 -0.000 0.000 0.859 4 P CB 0.279 31.979 31.700 -0.000 0.000 1.310 5 L N 0.440 121.663 121.223 -0.000 0.000 2.299 5 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 5 L C -0.665 176.205 176.870 -0.000 0.000 1.012 5 L CA -1.011 53.829 54.840 -0.000 0.000 0.816 5 L CB 2.038 44.097 42.059 -0.000 0.000 1.355 5 L HN -0.013 8.217 8.230 -0.000 0.000 0.457 6 C N 1.534 120.834 119.300 -0.000 0.000 2.407 6 C HA 0.588 5.048 4.460 -0.000 0.000 0.328 6 C C 0.183 175.173 174.990 -0.000 0.000 1.137 6 C CA -1.139 57.879 59.018 -0.000 0.000 1.390 6 C CB -0.335 27.405 27.740 -0.000 0.000 1.989 6 C HN 0.520 8.750 8.230 -0.000 0.000 0.432 7 V N 1.569 121.483 119.914 -0.000 0.000 2.953 7 V HA 0.886 5.006 4.120 -0.000 0.000 0.304 7 V C -0.041 176.053 176.094 -0.000 0.000 1.073 7 V CA 0.377 62.677 62.300 -0.000 0.000 1.064 7 V CB 1.572 33.395 31.823 -0.000 0.000 1.047 7 V HN 1.075 9.265 8.190 -0.000 0.000 0.478 8 T N 3.283 117.837 114.554 -0.000 0.000 2.956 8 T HA 0.539 4.889 4.350 -0.000 0.000 0.312 8 T C -0.781 173.919 174.700 -0.000 0.000 1.151 8 T CA -0.520 61.580 62.100 -0.000 0.000 1.024 8 T CB 1.127 69.995 68.868 -0.000 0.000 1.140 8 T HN 0.741 8.981 8.240 -0.000 0.000 0.473 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502