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 1bi6_1_L DATA FIRST_RESID 1 DATA SEQUENCE TACSECVCPL R 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 A N 2.258 125.078 122.820 -0.000 0.000 2.984 2 A HA 0.670 4.990 4.320 -0.000 0.000 0.212 2 A C -0.380 177.204 177.584 -0.000 0.000 2.164 2 A CA 0.412 52.449 52.037 -0.000 0.000 0.982 2 A CB 0.121 19.121 19.000 -0.000 0.000 1.352 2 A HN 0.714 8.864 8.150 -0.000 0.000 0.491 3 C N -2.792 116.508 119.300 -0.000 0.000 2.913 3 C HA 0.518 4.978 4.460 -0.000 0.000 0.322 3 C C 0.573 175.563 174.990 -0.000 0.000 1.292 3 C CA -1.036 57.982 59.018 -0.000 0.000 1.649 3 C CB 1.410 29.149 27.740 -0.000 0.000 2.139 3 C HN -0.184 8.046 8.230 -0.000 0.000 0.475 4 S N -0.884 114.816 115.700 -0.000 0.000 2.501 4 S HA -0.063 4.407 4.470 -0.000 0.000 0.220 4 S C 0.479 175.079 174.600 -0.000 0.000 0.997 4 S CA 1.053 59.253 58.200 -0.000 0.000 0.919 4 S CB -0.163 63.037 63.200 -0.000 0.000 0.778 4 S HN 0.158 8.468 8.310 -0.000 0.000 0.523 5 E N 2.746 122.946 120.200 -0.000 0.000 2.360 5 E HA 0.141 4.491 4.350 -0.000 0.000 0.253 5 E C -1.535 175.065 176.600 -0.000 0.000 1.189 5 E CA -1.005 55.395 56.400 -0.000 0.000 1.252 5 E CB -0.955 28.745 29.700 -0.000 0.000 1.408 5 E HN 0.081 8.406 8.360 -0.000 0.035 0.464 6 C N 0.261 119.561 119.300 -0.000 0.000 2.499 6 C HA 0.141 4.601 4.460 -0.000 0.000 0.386 6 C C 0.151 175.141 174.990 -0.000 0.000 1.293 6 C CA -1.364 57.654 59.018 -0.000 0.000 1.884 6 C CB -0.894 26.846 27.740 -0.000 0.000 2.509 6 C HN -0.173 8.011 8.230 -0.000 0.046 0.566 7 V N 4.092 124.006 119.914 -0.000 0.000 2.385 7 V HA 0.125 4.245 4.120 -0.000 0.000 0.269 7 V C -0.054 176.040 176.094 -0.000 0.000 1.043 7 V CA 0.626 62.926 62.300 -0.000 0.000 0.906 7 V CB 0.391 32.214 31.823 -0.000 0.000 0.995 7 V HN 0.247 8.437 8.190 -0.000 0.000 0.467 8 C N 6.938 126.238 119.300 -0.000 0.000 2.808 8 C HA 0.237 4.697 4.460 -0.000 0.000 0.236 8 C C -1.941 173.049 174.990 -0.000 0.000 1.021 8 C CA -1.167 57.850 59.018 -0.000 0.000 0.966 8 C CB 0.369 28.109 27.740 -0.000 0.000 1.763 8 C HN 0.702 8.932 8.230 -0.000 0.000 0.687 9 P HA 0.264 4.684 4.420 -0.000 0.000 0.230 9 P C -1.410 175.890 177.300 -0.000 0.000 1.791 9 P CA 0.254 63.354 63.100 -0.000 0.000 1.020 9 P CB -1.385 30.315 31.700 -0.000 0.000 1.977 10 L N 0.279 121.502 121.223 -0.000 0.000 2.664 10 L HA 0.029 4.369 4.340 -0.000 0.000 0.239 10 L C -1.328 175.542 176.870 -0.000 0.000 1.198 10 L CA 0.403 55.243 54.840 -0.000 0.000 0.976 10 L CB 1.147 43.206 42.059 -0.000 0.000 1.149 10 L HN -0.538 7.641 8.230 -0.000 0.051 0.614 11 R N 0.000 120.500 120.500 -0.000 0.000 0.000 11 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 11 R HN 0.000 8.270 8.270 -0.000 0.000 0.000