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 1c9i_1_D DATA FIRST_RESID 816 DATA SEQUENCE VSLLDLD 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 816 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 816 V C 0.000 176.094 176.094 -0.000 0.000 1.182 816 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 816 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 817 S N 3.460 119.160 115.700 -0.000 0.000 2.437 817 S HA 0.718 5.188 4.470 -0.000 0.000 0.305 817 S C 0.388 174.988 174.600 -0.000 0.000 1.109 817 S CA -0.480 57.720 58.200 -0.000 0.000 1.099 817 S CB 1.762 64.962 63.200 -0.000 0.000 1.004 817 S HN 0.676 8.986 8.310 -0.000 0.000 0.475 818 L N 3.242 124.465 121.223 -0.000 0.000 2.554 818 L HA 0.392 4.732 4.340 -0.000 0.000 0.226 818 L C -0.178 176.692 176.870 -0.000 0.000 1.137 818 L CA 0.886 55.726 54.840 -0.000 0.000 0.863 818 L CB -0.436 41.623 42.059 -0.000 0.000 0.985 818 L HN 0.542 8.772 8.230 -0.000 0.000 0.451 819 L N -0.571 120.652 121.223 -0.000 0.000 2.446 819 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 819 L C -0.847 176.023 176.870 -0.000 0.000 0.975 819 L CA -0.422 54.418 54.840 -0.000 0.000 0.848 819 L CB 1.212 43.271 42.059 -0.000 0.000 1.225 819 L HN -0.184 8.046 8.230 -0.000 0.000 0.410 820 D N 3.818 124.218 120.400 -0.000 0.000 2.343 820 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 820 D C 0.178 176.478 176.300 -0.000 0.000 1.187 820 D CA 0.273 54.273 54.000 -0.000 0.000 0.875 820 D CB 1.495 42.295 40.800 -0.000 0.000 1.136 820 D HN 0.621 8.991 8.370 -0.000 0.000 0.469 821 L N 3.600 124.823 121.223 -0.000 0.000 3.217 821 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 821 L C -0.634 176.236 176.870 -0.000 0.000 1.202 821 L CA 0.076 54.916 54.840 -0.000 0.000 1.027 821 L CB 0.380 42.439 42.059 -0.000 0.000 1.427 821 L HN 0.391 8.621 8.230 -0.000 0.000 0.600 822 D N 0.000 120.400 120.400 -0.000 0.000 6.856 822 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 822 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 822 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 822 D HN 0.000 8.370 8.370 -0.000 0.000 0.683