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 3ft3_1_P DATA FIRST_RESID 1 DATA SEQUENCE VLHDDLLEA 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.034 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 L N 4.028 125.272 121.223 0.035 0.000 2.467 2 L HA 0.323 4.664 4.340 0.001 0.000 0.270 2 L C 0.907 177.831 176.870 0.090 0.000 1.205 2 L CA -0.175 54.697 54.840 0.054 0.000 0.828 2 L CB 0.297 42.376 42.059 0.034 0.000 1.101 2 L HN 0.728 nan 8.230 nan 0.000 0.479 3 H N 2.134 121.204 119.070 -0.000 0.000 2.871 3 H HA -0.090 4.466 4.556 -0.000 0.000 0.355 3 H C 0.002 175.330 175.328 -0.000 0.000 1.092 3 H CA -0.111 55.937 56.048 -0.000 0.000 1.420 3 H CB 1.097 30.859 29.762 -0.000 0.000 1.400 3 H HN 0.630 nan 8.280 nan 0.000 0.604 4 D N 1.681 121.809 120.400 -0.454 0.000 2.339 4 D HA -0.006 4.635 4.640 0.001 0.000 0.217 4 D C -0.646 175.456 176.300 -0.330 0.000 1.050 4 D CA 0.588 54.411 54.000 -0.296 0.000 0.856 4 D CB 0.327 41.023 40.800 -0.174 0.000 0.922 4 D HN 0.545 nan 8.370 nan 0.000 0.518 5 D N 0.098 120.184 120.400 -0.523 0.000 2.301 5 D HA 0.089 4.730 4.640 0.001 0.000 0.203 5 D C -0.983 175.233 176.300 -0.140 0.000 1.300 5 D CA -0.339 53.512 54.000 -0.248 0.000 0.899 5 D CB 0.336 41.038 40.800 -0.164 0.000 1.597 5 D HN -0.036 nan 8.370 nan 0.000 0.538 6 L N 2.787 124.000 121.223 -0.017 0.000 2.326 6 L HA 0.422 4.763 4.340 0.001 0.000 0.278 6 L C 0.464 177.356 176.870 0.038 0.000 1.092 6 L CA -0.907 53.974 54.840 0.069 0.000 0.810 6 L CB 1.172 43.273 42.059 0.071 0.000 1.153 6 L HN 0.330 nan 8.230 nan 0.000 0.439 7 L N 3.046 124.298 121.223 0.049 0.000 2.371 7 L HA 0.203 4.544 4.340 0.001 0.000 0.272 7 L C 0.302 177.185 176.870 0.023 0.000 1.124 7 L CA 0.196 55.054 54.840 0.029 0.000 0.816 7 L CB 0.824 42.902 42.059 0.030 0.000 1.129 7 L HN 0.491 nan 8.230 nan 0.000 0.448 8 E N 2.451 122.660 120.200 0.015 0.000 2.415 8 E HA 0.309 4.660 4.350 0.001 0.000 0.262 8 E C -0.127 176.480 176.600 0.011 0.000 1.038 8 E CA 0.008 56.415 56.400 0.012 0.000 0.921 8 E CB 0.605 30.309 29.700 0.008 0.000 0.950 8 E HN 0.790 nan 8.360 nan 0.000 0.438 9 A N 0.000 122.826 122.820 0.010 0.000 2.254 9 A HA 0.000 4.321 4.320 0.001 0.000 0.244 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.004 19.000 0.007 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486