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 3dab_1_H DATA FIRST_RESID 18 DATA SEQUENCE TFSDLWKLLP E 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.772 174.700 0.119 0.000 1.109 18 T CA 0.000 62.154 62.100 0.090 0.000 1.349 18 T CB 0.000 68.909 68.868 0.068 0.000 0.612 19 F N 3.199 123.178 119.950 0.049 0.000 2.091 19 F HA -0.160 4.368 4.527 0.001 0.000 0.299 19 F C 2.465 178.337 175.800 0.120 0.000 1.103 19 F CA 2.727 60.771 58.000 0.074 0.000 1.228 19 F CB -0.221 38.797 39.000 0.030 0.000 0.984 19 F HN 0.630 nan 8.300 nan 0.000 0.477 20 S N -0.566 115.167 115.700 0.054 0.000 2.402 20 S HA -0.175 4.295 4.470 0.000 0.000 0.229 20 S C 1.694 176.285 174.600 -0.016 0.000 1.021 20 S CA 1.158 59.354 58.200 -0.006 0.000 0.974 20 S CB -0.691 62.567 63.200 0.096 0.000 0.800 20 S HN 0.423 nan 8.310 nan 0.000 0.484 21 D N 2.098 122.495 120.400 -0.005 0.000 2.097 21 D HA 0.010 4.650 4.640 0.000 0.000 0.195 21 D C 1.965 178.240 176.300 -0.042 0.000 0.989 21 D CA 0.976 54.970 54.000 -0.009 0.000 0.827 21 D CB -0.458 40.345 40.800 0.005 0.000 0.966 21 D HN 0.353 nan 8.370 nan 0.000 0.456 22 L N -0.209 120.973 121.223 -0.069 0.000 2.017 22 L HA -0.136 4.204 4.340 0.000 0.000 0.208 22 L C 2.580 179.363 176.870 -0.144 0.000 1.073 22 L CA 0.949 55.732 54.840 -0.094 0.000 0.745 22 L CB -0.333 41.682 42.059 -0.074 0.000 0.894 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 W N 1.665 122.707 121.300 -0.430 0.000 2.338 23 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 23 W C 2.307 178.701 176.519 -0.208 0.000 1.212 23 W CA 1.627 58.723 57.345 -0.414 0.000 1.264 23 W CB -0.044 29.021 29.460 -0.657 0.000 1.142 23 W HN 0.132 nan 8.180 nan 0.000 0.512 24 K N 0.190 120.585 120.400 -0.009 0.000 2.211 24 K HA -0.166 4.154 4.320 0.000 0.000 0.204 24 K C 1.835 178.372 176.600 -0.105 0.000 1.047 24 K CA 1.316 57.588 56.287 -0.024 0.000 0.935 24 K CB -0.477 32.030 32.500 0.012 0.000 0.728 24 K HN 0.241 nan 8.250 nan 0.000 0.452 25 L N 0.973 122.114 121.223 -0.136 0.000 2.554 25 L HA 0.052 4.392 4.340 0.000 0.000 0.226 25 L C 0.445 177.204 176.870 -0.184 0.000 1.137 25 L CA -0.128 54.633 54.840 -0.131 0.000 0.863 25 L CB -0.221 41.776 42.059 -0.103 0.000 0.985 25 L HN 0.098 nan 8.230 nan 0.000 0.451 26 L N 2.720 123.762 121.223 -0.302 0.000 2.410 26 L HA 0.154 4.494 4.340 0.000 0.000 0.273 26 L C -1.463 175.256 176.870 -0.253 0.000 1.144 26 L CA -1.460 53.170 54.840 -0.350 0.000 0.863 26 L CB 0.013 41.687 42.059 -0.641 0.000 1.140 26 L HN -0.026 nan 8.230 nan 0.000 0.463 27 P HA 0.181 nan 4.420 nan 0.000 0.274 27 P C -0.433 176.793 177.300 -0.123 0.000 1.256 27 P CA -0.556 62.468 63.100 -0.125 0.000 0.795 27 P CB 0.884 32.528 31.700 -0.094 0.000 1.038 28 E N 0.000 120.151 120.200 -0.082 0.000 0.000 28 E HA 0.000 4.350 4.350 0.000 0.000 0.000 28 E CA 0.000 56.364 56.400 -0.061 0.000 0.000 28 E CB 0.000 29.679 29.700 -0.035 0.000 0.000 28 E HN 0.000 nan 8.360 nan 0.000 0.000