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 2vgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.039 108.839 108.800 -0.000 0.000 2.196 2 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.268 2 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.268 2 G C 0.252 175.152 174.900 -0.000 0.000 0.975 2 G CA 0.813 45.913 45.100 -0.000 0.000 0.648 2 G HN 2.623 10.913 8.290 -0.000 0.000 0.538 3 V N 0.431 120.345 119.914 -0.000 0.000 2.305 3 V HA 0.732 4.852 4.120 -0.000 0.000 0.275 3 V C -1.544 174.550 176.094 -0.000 0.000 1.020 3 V CA -2.027 60.273 62.300 -0.000 0.000 0.811 3 V CB 1.052 32.875 31.823 -0.000 0.000 1.031 3 V HN 0.114 8.304 8.190 -0.000 0.000 0.439 4 P HA 0.383 4.803 4.420 -0.000 0.000 0.269 4 P C 0.861 178.161 177.300 -0.000 0.000 1.209 4 P CA 0.272 63.372 63.100 -0.000 0.000 0.776 4 P CB 1.325 33.025 31.700 -0.000 0.000 0.876 5 A N 2.532 125.352 122.820 -0.000 0.000 2.016 5 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 5 A C 0.920 178.504 177.584 -0.000 0.000 1.162 5 A CA 0.785 52.822 52.037 -0.000 0.000 0.662 5 A CB -0.487 18.514 19.000 -0.000 0.000 0.812 5 A HN 0.551 8.701 8.150 -0.000 0.000 0.450 6 I N 0.921 121.491 120.570 -0.000 0.000 2.330 6 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 6 I C -0.698 175.419 176.117 -0.000 0.000 1.025 6 I CA -0.704 60.596 61.300 -0.000 0.000 1.197 6 I CB 1.410 39.410 38.000 -0.000 0.000 1.358 6 I HN 0.062 8.272 8.210 -0.000 0.000 0.467 7 Q N 8.110 127.910 119.800 -0.000 0.000 2.255 7 Q HA 0.166 4.506 4.340 -0.000 0.000 0.280 7 Q C -2.022 173.978 176.000 -0.000 0.000 1.068 7 Q CA -0.983 54.820 55.803 -0.000 0.000 0.911 7 Q CB 0.198 28.936 28.738 -0.000 0.000 1.157 7 Q HN 0.343 8.613 8.270 -0.000 0.000 0.380 8 P HA 0.060 4.480 4.420 -0.000 0.000 0.271 8 P C -1.010 176.290 177.300 -0.000 0.000 1.216 8 P CA -0.175 62.925 63.100 -0.000 0.000 0.776 8 P CB 0.840 32.540 31.700 -0.000 0.000 0.881 9 V N 4.372 124.286 119.914 -0.000 0.000 2.350 9 V HA 0.265 4.385 4.120 -0.000 0.000 0.285 9 V C 0.655 176.749 176.094 -0.000 0.000 1.014 9 V CA -0.457 61.843 62.300 -0.000 0.000 0.831 9 V CB 1.017 32.840 31.823 -0.000 0.000 1.000 9 V HN 0.428 8.618 8.190 -0.000 0.000 0.433 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502