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 3g2v_1_D DATA FIRST_RESID 7 DATA SEQUENCE DEDLLE 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 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D C 0.000 176.300 176.300 -0.000 0.000 2.045 7 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 7 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 8 E N 0.556 120.756 120.200 -0.000 0.000 2.422 8 E HA 0.153 4.503 4.350 -0.000 0.000 0.260 8 E C -0.367 176.233 176.600 -0.000 0.000 1.108 8 E CA -0.148 56.252 56.400 -0.000 0.000 0.943 8 E CB 0.449 30.149 29.700 -0.000 0.000 0.961 8 E HN 0.277 8.637 8.360 -0.000 0.000 0.443 9 D N 1.220 121.620 120.400 -0.000 0.000 2.362 9 D HA 0.045 4.685 4.640 -0.000 0.000 0.242 9 D C -0.121 176.179 176.300 -0.000 0.000 1.132 9 D CA -0.320 53.680 54.000 -0.000 0.000 0.907 9 D CB 0.556 41.356 40.800 -0.000 0.000 1.195 9 D HN 0.123 8.493 8.370 -0.000 0.000 0.429 10 L N 2.294 123.517 121.223 -0.000 0.000 2.534 10 L HA 0.021 4.361 4.340 -0.000 0.000 0.271 10 L C -0.439 176.431 176.870 -0.000 0.000 1.178 10 L CA -0.262 54.578 54.840 -0.000 0.000 0.907 10 L CB 0.033 42.092 42.059 -0.000 0.000 1.164 10 L HN 0.239 8.469 8.230 -0.000 0.000 0.482 11 L N 6.157 127.380 121.223 -0.000 0.000 2.597 11 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 11 L C 0.487 177.357 176.870 -0.000 0.000 1.157 11 L CA 0.728 55.568 54.840 -0.000 0.000 0.928 11 L CB -0.390 41.669 42.059 -0.000 0.000 1.216 11 L HN 0.671 8.901 8.230 -0.000 0.000 0.481 12 E N 0.000 120.200 120.200 -0.000 0.000 2.725 12 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 12 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 12 E HN 0.000 8.360 8.360 -0.000 0.000 0.440