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 2pmc_1_F DATA FIRST_RESID 207 DATA SEQUENCE DLLDSLGF 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 207 D HA 0.000 nan 4.640 nan 0.000 0.175 207 D C 0.000 176.295 176.300 -0.009 0.000 2.045 207 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 207 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 208 L N 1.206 122.425 121.223 -0.006 0.000 1.965 208 L HA -0.228 4.111 4.340 -0.001 0.000 0.226 208 L C 2.420 179.277 176.870 -0.022 0.000 1.083 208 L CA 1.500 56.330 54.840 -0.017 0.000 0.790 208 L CB -0.968 41.093 42.059 0.004 0.000 0.898 208 L HN 0.073 nan 8.230 nan 0.000 0.439 209 L N -0.337 120.908 121.223 0.037 0.000 2.010 209 L HA -0.322 4.018 4.340 -0.001 0.000 0.219 209 L C 2.543 179.440 176.870 0.045 0.000 1.077 209 L CA 1.711 56.611 54.840 0.101 0.000 0.773 209 L CB -0.584 41.549 42.059 0.125 0.000 0.892 209 L HN 0.402 nan 8.230 nan 0.000 0.436 210 D N -1.050 119.362 120.400 0.020 0.000 2.103 210 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 210 D C 2.331 178.608 176.300 -0.038 0.000 0.978 210 D CA 1.654 55.658 54.000 0.007 0.000 0.829 210 D CB -0.279 40.526 40.800 0.009 0.000 0.981 210 D HN 0.398 nan 8.370 nan 0.000 0.464 211 S N 0.530 116.196 115.700 -0.057 0.000 2.440 211 S HA -0.124 4.346 4.470 -0.001 0.000 0.238 211 S C 1.953 176.472 174.600 -0.135 0.000 1.010 211 S CA 0.685 58.839 58.200 -0.077 0.000 0.972 211 S CB -0.559 62.599 63.200 -0.068 0.000 0.774 211 S HN 0.265 nan 8.310 nan 0.000 0.501 212 L N 0.764 121.850 121.223 -0.228 0.000 2.607 212 L HA 0.384 4.723 4.340 -0.001 0.000 0.228 212 L C 1.819 178.452 176.870 -0.395 0.000 1.123 212 L CA 0.213 54.800 54.840 -0.423 0.000 0.890 212 L CB -0.664 40.922 42.059 -0.788 0.000 1.103 212 L HN 0.527 nan 8.230 nan 0.000 0.468 213 G N -0.250 108.453 108.800 -0.162 0.000 2.168 213 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.263 213 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.263 213 G C 0.252 175.249 174.900 0.163 0.000 0.977 213 G CA -0.065 45.026 45.100 -0.016 0.000 0.659 213 G HN 0.131 nan 8.290 nan 0.000 0.533 214 F N 0.000 119.950 119.950 -0.000 0.000 2.286 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 214 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 214 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574