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 3ivq_1_C DATA FIRST_RESID 1360 DATA SEQUENCE PDVSSSTH 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 1360 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1360 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1360 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1360 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 1361 D N -0.264 120.136 120.400 -0.000 0.000 2.802 1361 D HA -0.063 4.577 4.640 -0.000 0.000 0.229 1361 D C -0.733 175.567 176.300 -0.000 0.000 1.203 1361 D CA 0.732 54.732 54.000 -0.000 0.000 0.712 1361 D CB -0.823 39.977 40.800 -0.000 0.000 0.973 1361 D HN 0.112 8.482 8.370 -0.000 0.000 0.407 1362 V N 0.765 120.679 119.914 -0.000 0.000 2.459 1362 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 1362 V C 0.544 176.638 176.094 -0.000 0.000 1.029 1362 V CA -0.266 62.034 62.300 -0.000 0.000 0.874 1362 V CB 2.169 33.992 31.823 -0.000 0.000 0.985 1362 V HN 0.418 8.608 8.190 -0.000 0.000 0.438 1363 S N 2.696 118.396 115.700 -0.000 0.000 2.685 1363 S HA 0.764 5.234 4.470 -0.000 0.000 0.282 1363 S C -0.625 173.975 174.600 -0.000 0.000 1.159 1363 S CA -0.742 57.458 58.200 -0.000 0.000 0.833 1363 S CB 1.974 65.174 63.200 -0.000 0.000 1.151 1363 S HN 0.677 8.987 8.310 -0.000 0.000 0.485 1364 S N -0.195 115.505 115.700 -0.000 0.000 2.537 1364 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 1364 S C 0.627 175.227 174.600 -0.000 0.000 1.092 1364 S CA -0.028 58.172 58.200 -0.000 0.000 1.048 1364 S CB 1.430 64.630 63.200 -0.000 0.000 1.053 1364 S HN 1.208 9.518 8.310 -0.000 0.000 0.501 1365 S N 1.920 117.620 115.700 -0.000 0.000 2.559 1365 S HA 0.074 4.544 4.470 -0.000 0.000 0.226 1365 S C 1.251 175.851 174.600 -0.000 0.000 1.000 1365 S CA 0.568 58.767 58.200 -0.000 0.000 0.948 1365 S CB -0.253 62.947 63.200 -0.000 0.000 0.870 1365 S HN 0.808 9.118 8.310 -0.000 0.000 0.497 1366 T N -2.029 112.525 114.554 -0.000 0.000 3.004 1366 T HA 0.301 4.651 4.350 -0.000 0.000 0.243 1366 T C 1.133 175.833 174.700 -0.000 0.000 1.020 1366 T CA 0.876 62.976 62.100 -0.000 0.000 1.145 1366 T CB -1.058 67.810 68.868 -0.000 0.000 0.876 1366 T HN 0.743 8.983 8.240 -0.000 0.000 0.449 1367 H N 0.000 119.070 119.070 -0.000 0.000 2.539 1367 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1367 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1367 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 1367 H HN 0.000 8.280 8.280 -0.000 0.000 0.496