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 1b0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE CEHXRWCKPV 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 C HA 0.000 4.485 4.460 0.041 0.000 0.325 1 C C 0.000 174.992 174.990 0.004 0.000 1.270 1 C CA 0.000 59.041 59.018 0.038 0.000 1.963 1 C CB 0.000 27.787 27.740 0.079 0.000 2.134 2 E N 1.483 121.684 120.200 0.002 0.000 2.647 2 E HA 0.013 4.291 4.350 -0.120 0.000 0.387 2 E C -1.102 175.544 176.600 0.076 0.000 0.996 2 E CA 0.029 56.426 56.400 -0.005 0.000 0.735 2 E CB 0.263 30.003 29.700 0.066 0.000 1.559 2 E HN 0.259 8.633 8.360 0.024 0.000 0.385 6 W N 3.169 124.468 121.300 -0.000 0.000 3.330 6 W HA 0.219 4.880 4.660 0.002 0.000 0.194 6 W C -0.171 176.347 176.519 -0.001 0.000 1.041 6 W CA -0.085 57.261 57.345 0.001 0.000 1.399 6 W CB 0.502 29.963 29.460 0.002 0.000 0.694 6 W HN 0.096 nan 8.180 nan 0.000 0.832 7 C N 5.085 124.445 119.300 0.100 0.000 2.612 7 C HA 0.080 4.513 4.460 -0.045 0.000 0.403 7 C C -0.724 174.167 174.990 -0.166 0.000 1.056 7 C CA -0.295 58.724 59.018 0.001 0.000 1.256 7 C CB -2.533 25.296 27.740 0.148 0.000 1.741 7 C HN -0.121 nan 8.230 nan 0.000 0.542 8 K N 3.418 123.598 120.400 -0.366 0.000 2.600 8 K HA 0.118 4.331 4.320 -0.179 0.000 0.262 8 K C -2.902 173.492 176.600 -0.343 0.000 0.935 8 K CA -1.522 54.603 56.287 -0.270 0.000 0.866 8 K CB 2.103 34.481 32.500 -0.203 0.000 1.354 8 K HN -0.354 7.491 8.250 -0.676 0.000 0.419 9 P HA -0.023 4.274 4.420 -0.204 0.000 0.258 9 P C -0.450 176.737 177.300 -0.188 0.000 1.172 9 P CA 0.079 63.066 63.100 -0.188 0.000 0.762 9 P CB 0.256 31.889 31.700 -0.113 0.000 0.764 10 V N 0.000 119.797 119.914 -0.194 0.000 2.409 10 V HA 0.000 4.026 4.120 -0.157 0.000 0.244 10 V CA 0.000 62.204 62.300 -0.159 0.000 1.235 10 V CB 0.000 31.769 31.823 -0.089 0.000 1.184 10 V HN 0.000 8.070 8.190 -0.200 0.000 0.556