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 3dow_1_B DATA FIRST_RESID 5 DATA SEQUENCE DWDFLPP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.229 176.300 -0.119 0.000 2.045 5 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 5 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 6 W N 2.823 124.105 121.300 -0.029 0.000 2.315 6 W HA 0.459 5.119 4.660 0.000 0.000 0.316 6 W C 0.233 176.685 176.519 -0.112 0.000 1.211 6 W CA -0.294 56.972 57.345 -0.132 0.000 1.201 6 W CB 0.689 29.981 29.460 -0.281 0.000 1.184 6 W HN -0.127 nan 8.180 nan 0.000 0.544 7 D N 2.715 123.180 120.400 0.109 0.000 2.232 7 D HA 0.199 4.838 4.640 -0.002 0.000 0.242 7 D C -1.076 175.264 176.300 0.067 0.000 1.093 7 D CA -0.524 53.558 54.000 0.137 0.000 0.845 7 D CB 0.656 41.510 40.800 0.090 0.000 1.124 7 D HN -0.003 nan 8.370 nan 0.000 0.467 8 F N 2.946 122.958 119.950 0.103 0.000 2.410 8 F HA 0.347 4.873 4.527 -0.002 0.000 0.348 8 F C 0.462 176.294 175.800 0.054 0.000 1.106 8 F CA -0.675 57.368 58.000 0.073 0.000 1.163 8 F CB 0.843 39.871 39.000 0.047 0.000 1.129 8 F HN 0.154 nan 8.300 nan 0.000 0.516 9 L N 5.748 127.075 121.223 0.174 0.000 2.518 9 L HA 0.551 4.890 4.340 -0.002 0.000 0.262 9 L C -2.293 174.630 176.870 0.087 0.000 0.982 9 L CA -1.407 53.499 54.840 0.111 0.000 0.873 9 L CB 0.608 42.711 42.059 0.074 0.000 1.198 9 L HN 0.426 nan 8.230 nan 0.000 0.427 10 P HA 0.550 nan 4.420 nan 0.000 0.276 10 P C -2.481 174.891 177.300 0.120 0.000 1.244 10 P CA -1.038 62.114 63.100 0.085 0.000 0.801 10 P CB -0.105 31.628 31.700 0.055 0.000 1.006 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P CA 0.000 63.156 63.100 0.092 0.000 0.800 11 P CB 0.000 31.730 31.700 0.050 0.000 0.726