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 1e27_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPPVVAKEI 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 P HA 0.382 4.802 4.420 -0.000 0.000 0.274 2 P C -2.612 174.688 177.300 -0.000 0.000 1.231 2 P CA -0.837 62.263 63.100 -0.000 0.000 0.790 2 P CB 0.101 31.800 31.700 -0.000 0.000 0.951 3 P HA 0.106 4.526 4.420 -0.000 0.000 0.276 3 P C -0.472 176.828 177.300 -0.000 0.000 1.230 3 P CA -0.201 62.899 63.100 -0.000 0.000 0.776 3 P CB 0.707 32.407 31.700 -0.000 0.000 0.888 4 V N 3.617 123.531 119.914 -0.000 0.000 2.488 4 V HA 0.054 4.174 4.120 -0.000 0.000 0.277 4 V C 0.701 176.795 176.094 -0.000 0.000 1.046 4 V CA -0.251 62.049 62.300 -0.000 0.000 0.986 4 V CB 1.427 33.250 31.823 -0.000 0.000 0.989 4 V HN 0.307 8.497 8.190 -0.000 0.000 0.475 5 V N 5.246 125.160 119.914 -0.000 0.000 2.204 5 V HA 0.339 4.459 4.120 -0.000 0.000 0.264 5 V C 0.985 177.079 176.094 -0.000 0.000 1.106 5 V CA 0.310 62.610 62.300 -0.000 0.000 0.947 5 V CB 0.547 32.370 31.823 -0.000 0.000 1.164 5 V HN 1.005 9.195 8.190 -0.000 0.000 0.461 6 A N 2.823 125.643 122.820 -0.000 0.000 2.147 6 A HA 0.206 4.526 4.320 -0.000 0.000 0.211 6 A C 1.217 178.801 177.584 -0.000 0.000 1.160 6 A CA 0.360 52.397 52.037 -0.000 0.000 0.781 6 A CB 0.109 19.109 19.000 -0.000 0.000 0.842 6 A HN 0.492 8.642 8.150 -0.000 0.000 0.475 7 K N 2.246 122.646 120.400 -0.000 0.000 2.240 7 K HA 0.276 4.596 4.320 -0.000 0.000 0.271 7 K C 0.006 176.606 176.600 -0.000 0.000 1.018 7 K CA -0.550 55.737 56.287 -0.000 0.000 0.874 7 K CB 0.518 33.018 32.500 -0.000 0.000 1.098 7 K HN 0.561 8.811 8.250 -0.000 0.000 0.458 8 E N 5.024 125.224 120.200 -0.000 0.000 2.374 8 E HA 0.168 4.518 4.350 -0.000 0.000 0.260 8 E C 0.494 177.094 176.600 -0.000 0.000 1.101 8 E CA -0.767 55.633 56.400 -0.000 0.000 0.907 8 E CB 0.654 30.354 29.700 -0.000 0.000 1.014 8 E HN 0.624 8.984 8.360 -0.000 0.000 0.427 9 I N 0.000 120.570 120.570 -0.000 0.000 2.984 9 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 9 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 9 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 9 I HN 0.000 8.210 8.210 -0.000 0.000 0.494