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 1i1y_1_F DATA FIRST_RESID 1 DATA SEQUENCE YLKEPVHGV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.900 175.900 0.001 0.000 1.272 1 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 L N 4.627 125.743 121.223 -0.179 0.000 2.467 2 L HA 0.177 4.517 4.340 -0.000 0.000 0.270 2 L C 0.368 177.156 176.870 -0.136 0.000 1.205 2 L CA -0.070 54.689 54.840 -0.134 0.000 0.828 2 L CB 0.512 42.481 42.059 -0.150 0.000 1.101 2 L HN 0.604 nan 8.230 nan 0.000 0.479 3 K N 2.610 122.984 120.400 -0.043 0.000 2.107 3 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 3 K C -0.807 175.763 176.600 -0.049 0.000 1.012 3 K CA -0.254 56.026 56.287 -0.012 0.000 0.920 3 K CB 0.967 33.478 32.500 0.018 0.000 1.033 3 K HN 0.657 nan 8.250 nan 0.000 0.478 4 E N 1.236 121.418 120.200 -0.029 0.000 2.378 4 E HA 0.389 4.739 4.350 -0.000 0.000 0.283 4 E C -2.591 173.991 176.600 -0.029 0.000 0.979 4 E CA -1.653 54.716 56.400 -0.051 0.000 0.795 4 E CB 0.856 30.515 29.700 -0.068 0.000 1.221 4 E HN 0.478 nan 8.360 nan 0.000 0.428 5 P HA 0.387 nan 4.420 nan 0.000 0.297 5 P C -0.845 176.326 177.300 -0.215 0.000 1.303 5 P CA -0.678 62.319 63.100 -0.171 0.000 0.753 5 P CB 0.506 32.023 31.700 -0.304 0.000 1.281 6 V N 0.135 119.874 119.914 -0.291 0.000 2.524 6 V HA 0.223 4.343 4.120 -0.000 0.000 0.297 6 V C -0.343 175.603 176.094 -0.246 0.000 1.035 6 V CA -0.648 61.543 62.300 -0.182 0.000 0.867 6 V CB 1.004 32.778 31.823 -0.082 0.000 1.004 6 V HN 0.525 nan 8.190 nan 0.000 0.426 7 H N 2.695 121.763 119.070 -0.004 0.000 2.473 7 H HA 0.480 5.036 4.556 -0.000 0.000 0.327 7 H C 0.600 175.927 175.328 -0.003 0.000 1.105 7 H CA -0.083 55.963 56.048 -0.003 0.000 1.280 7 H CB 2.145 31.906 29.762 -0.001 0.000 1.450 7 H HN 0.789 nan 8.280 nan 0.000 0.492 8 G N 1.460 110.319 108.800 0.099 0.000 2.569 8 G HA2 0.294 4.254 3.960 -0.000 0.000 0.249 8 G HA3 0.294 4.254 3.960 -0.000 0.000 0.249 8 G C 0.675 175.608 174.900 0.055 0.000 1.216 8 G CA -0.387 44.746 45.100 0.056 0.000 0.845 8 G HN 0.528 nan 8.290 nan 0.000 0.568 9 V N 0.000 119.935 119.914 0.034 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.315 62.300 0.024 0.000 1.235 9 V CB 0.000 31.833 31.823 0.017 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556