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 3hg1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELAGIGILTV 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 L N 2.397 123.620 121.223 -0.000 0.000 2.452 2 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 2 L C 0.797 177.667 176.870 -0.000 0.000 1.188 2 L CA -0.226 54.614 54.840 -0.000 0.000 0.821 2 L CB 0.758 42.816 42.059 -0.000 0.000 1.102 2 L HN 0.754 8.984 8.230 -0.000 0.000 0.470 3 A N 1.782 124.602 122.820 -0.000 0.000 2.520 3 A HA 0.317 4.637 4.320 -0.000 0.000 0.245 3 A C 1.063 178.647 177.584 -0.000 0.000 1.072 3 A CA 0.327 52.364 52.037 -0.000 0.000 0.761 3 A CB 0.242 19.242 19.000 -0.000 0.000 1.004 3 A HN 0.970 9.120 8.150 -0.000 0.000 0.499 4 G N 1.511 110.311 108.800 -0.000 0.000 2.986 4 G HA2 0.409 4.369 3.960 -0.000 0.000 0.213 4 G HA3 0.409 4.369 3.960 -0.000 0.000 0.213 4 G C 0.480 175.380 174.900 -0.000 0.000 1.156 4 G CA 0.817 45.917 45.100 -0.000 0.000 0.763 4 G HN 1.068 9.358 8.290 -0.000 0.000 0.547 5 I N -6.742 113.828 120.570 -0.000 0.000 3.464 5 I HA 0.711 4.881 4.170 -0.000 0.000 0.317 5 I C 0.992 177.109 176.117 -0.000 0.000 1.229 5 I CA -0.668 60.632 61.300 -0.000 0.000 0.926 5 I CB 1.262 39.262 38.000 -0.000 0.000 1.341 5 I HN 0.241 8.451 8.210 -0.000 0.000 0.479 6 G N 1.418 110.218 108.800 -0.000 0.000 2.203 6 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.263 6 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.263 6 G C -0.329 174.571 174.900 -0.000 0.000 1.012 6 G CA 0.671 45.771 45.100 -0.000 0.000 0.749 6 G HN 0.599 8.889 8.290 -0.000 0.000 0.512 7 I N 0.384 120.954 120.570 -0.000 0.000 2.411 7 I HA 0.559 4.729 4.170 -0.000 0.000 0.284 7 I C 0.373 176.490 176.117 -0.000 0.000 1.012 7 I CA -0.702 60.598 61.300 -0.000 0.000 1.119 7 I CB 1.199 39.199 38.000 -0.000 0.000 1.261 7 I HN -0.021 8.189 8.210 -0.000 0.000 0.448 8 L N 3.793 125.016 121.223 -0.000 0.000 2.301 8 L HA 0.569 4.909 4.340 -0.000 0.000 0.249 8 L C 0.005 176.875 176.870 -0.000 0.000 1.069 8 L CA -0.926 53.914 54.840 -0.000 0.000 0.865 8 L CB 2.109 44.168 42.059 -0.000 0.000 1.467 8 L HN 0.323 8.553 8.230 -0.000 0.000 0.419 9 T N 1.449 116.003 114.554 -0.000 0.000 2.919 9 T HA 0.292 4.642 4.350 -0.000 0.000 0.302 9 T C 0.246 174.946 174.700 -0.000 0.000 1.031 9 T CA -0.492 61.608 62.100 -0.000 0.000 1.127 9 T CB 1.185 70.053 68.868 -0.000 0.000 0.952 9 T HN 0.396 8.636 8.240 -0.000 0.000 0.540 10 V N 0.000 119.914 119.914 -0.000 0.000 2.409 10 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 10 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 10 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 10 V HN 0.000 8.190 8.190 -0.000 0.000 0.556