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 3ft2_1_P DATA FIRST_RESID 1 DATA SEQUENCE VLXDDLLEA 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 5 D N -0.328 120.072 120.400 -0.000 0.000 2.623 5 D HA 0.526 5.166 4.640 -0.000 0.000 0.241 5 D C -1.636 174.664 176.300 -0.000 0.000 1.241 5 D CA -0.387 53.613 54.000 -0.000 0.000 0.788 5 D CB 1.636 42.437 40.800 -0.000 0.000 1.413 5 D HN -0.146 8.224 8.370 -0.000 0.000 0.429 6 L N 2.098 123.321 121.223 -0.000 0.000 2.385 6 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 6 L C -0.671 176.199 176.870 -0.000 0.000 0.990 6 L CA -1.136 53.704 54.840 -0.000 0.000 0.821 6 L CB 1.873 43.932 42.059 -0.000 0.000 1.279 6 L HN 0.388 8.618 8.230 -0.000 0.000 0.412 7 L N 2.709 123.932 121.223 -0.000 0.000 2.371 7 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 7 L C 0.270 177.140 176.870 -0.000 0.000 1.124 7 L CA 0.225 55.065 54.840 -0.000 0.000 0.816 7 L CB 0.900 42.959 42.059 -0.000 0.000 1.129 7 L HN 0.489 8.719 8.230 -0.000 0.000 0.448 8 E N 2.809 123.009 120.200 -0.000 0.000 2.398 8 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 8 E C -0.128 176.472 176.600 -0.000 0.000 1.046 8 E CA -0.043 56.357 56.400 -0.000 0.000 0.908 8 E CB 0.627 30.327 29.700 -0.000 0.000 0.963 8 E HN 0.788 9.148 8.360 -0.000 0.000 0.431 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486