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_E 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 0.000 176.298 176.300 -0.003 0.000 2.045 207 D CA 0.000 54.001 54.000 0.002 0.000 0.868 207 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 208 L N 1.173 122.399 121.223 0.005 0.000 1.988 208 L HA 0.041 4.383 4.340 0.003 0.000 0.207 208 L C 2.697 179.563 176.870 -0.006 0.000 1.071 208 L CA 0.882 55.721 54.840 -0.003 0.000 0.744 208 L CB -0.863 41.206 42.059 0.017 0.000 0.893 208 L HN -0.011 nan 8.230 nan 0.000 0.433 209 L N 0.200 121.452 121.223 0.048 0.000 2.010 209 L HA -0.319 4.023 4.340 0.003 0.000 0.219 209 L C 2.489 179.379 176.870 0.034 0.000 1.077 209 L CA 1.549 56.454 54.840 0.108 0.000 0.773 209 L CB -0.701 41.437 42.059 0.131 0.000 0.892 209 L HN 0.355 nan 8.230 nan 0.000 0.436 210 D N -0.639 119.767 120.400 0.010 0.000 2.078 210 D HA -0.160 4.482 4.640 0.003 0.000 0.193 210 D C 2.353 178.616 176.300 -0.062 0.000 0.990 210 D CA 1.797 55.792 54.000 -0.008 0.000 0.827 210 D CB -0.458 40.341 40.800 -0.002 0.000 0.975 210 D HN 0.380 nan 8.370 nan 0.000 0.451 211 S N 0.376 116.031 115.700 -0.075 0.000 2.423 211 S HA -0.178 4.294 4.470 0.003 0.000 0.238 211 S C 1.965 176.460 174.600 -0.175 0.000 1.028 211 S CA 0.818 58.959 58.200 -0.099 0.000 1.000 211 S CB -0.659 62.490 63.200 -0.083 0.000 0.797 211 S HN 0.258 nan 8.310 nan 0.000 0.487 212 L N 1.083 122.128 121.223 -0.296 0.000 2.591 212 L HA 0.328 4.670 4.340 0.003 0.000 0.228 212 L C 1.825 178.337 176.870 -0.598 0.000 1.133 212 L CA 0.300 54.796 54.840 -0.574 0.000 0.880 212 L CB -0.607 40.846 42.059 -1.010 0.000 1.033 212 L HN 0.556 nan 8.230 nan 0.000 0.450 213 G N -0.591 108.051 108.800 -0.264 0.000 2.153 213 G HA2 -0.299 3.663 3.960 0.003 0.000 0.252 213 G HA3 -0.299 3.663 3.960 0.003 0.000 0.252 213 G C 0.188 175.165 174.900 0.128 0.000 0.994 213 G CA -0.017 45.038 45.100 -0.074 0.000 0.698 213 G HN 0.132 nan 8.290 nan 0.000 0.521 214 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