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 1kj4_1_S DATA FIRST_RESID 1 DATA SEQUENCE VSQNYPIV 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 0.000 176.083 176.094 -0.018 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 S N 2.430 118.109 115.700 -0.034 0.000 2.498 2 S HA 0.276 4.746 4.470 -0.000 0.000 0.314 2 S C 0.014 174.548 174.600 -0.111 0.000 1.141 2 S CA -0.006 58.159 58.200 -0.058 0.000 1.087 2 S CB -0.125 63.042 63.200 -0.055 0.000 1.178 2 S HN 0.463 nan 8.310 nan 0.000 0.533 3 Q N 4.045 123.766 119.800 -0.130 0.000 2.267 3 Q HA 0.369 4.709 4.340 -0.000 0.000 0.255 3 Q C -0.464 175.261 176.000 -0.459 0.000 0.923 3 Q CA -0.195 55.419 55.803 -0.315 0.000 0.925 3 Q CB 0.801 29.459 28.738 -0.132 0.000 1.195 3 Q HN 0.630 nan 8.270 nan 0.000 0.417 4 N N 2.767 121.041 118.700 -0.709 0.000 2.519 4 N HA 0.154 4.894 4.740 -0.000 0.000 0.286 4 N C -1.409 173.748 175.510 -0.588 0.000 1.079 4 N CA -0.298 52.462 53.050 -0.484 0.000 0.878 4 N CB 1.151 39.494 38.487 -0.240 0.000 1.375 4 N HN 0.542 nan 8.380 nan 0.000 0.514 5 Y N 1.193 121.493 120.300 -0.000 0.000 2.839 5 Y HA 0.252 4.802 4.550 -0.000 0.000 0.361 5 Y C -1.518 174.382 175.900 -0.000 0.000 1.008 5 Y CA -1.701 56.399 58.100 -0.000 0.000 1.534 5 Y CB -0.275 38.185 38.460 -0.000 0.000 1.395 5 Y HN 0.292 nan 8.280 nan 0.000 0.534 6 P HA 0.274 nan 4.420 nan 0.000 0.276 6 P C -0.426 176.915 177.300 0.068 0.000 1.235 6 P CA 0.211 63.348 63.100 0.062 0.000 0.772 6 P CB 1.823 33.538 31.700 0.025 0.000 0.871 7 I N 3.590 124.195 120.570 0.058 0.000 2.439 7 I HA 0.228 4.397 4.170 -0.000 0.000 0.283 7 I C 0.728 176.862 176.117 0.029 0.000 1.023 7 I CA -1.038 60.290 61.300 0.047 0.000 1.100 7 I CB 1.929 39.956 38.000 0.046 0.000 1.238 7 I HN 0.191 nan 8.210 nan 0.000 0.445 8 V N 0.000 119.928 119.914 0.024 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.310 62.300 0.017 0.000 1.235 8 V CB 0.000 31.831 31.823 0.014 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556