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_D DATA FIRST_RESID 1360 DATA SEQUENCE PDVSSST 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 0.598 120.998 120.400 -0.000 0.000 2.349 1361 D HA 0.289 4.929 4.640 -0.000 0.000 0.266 1361 D C -0.415 175.885 176.300 -0.000 0.000 1.293 1361 D CA 0.593 54.593 54.000 -0.000 0.000 0.926 1361 D CB 0.313 41.113 40.800 -0.000 0.000 1.090 1361 D HN 0.004 8.374 8.370 -0.000 0.000 0.502 1362 V N 2.693 122.607 119.914 -0.000 0.000 2.417 1362 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 1362 V C 0.466 176.560 176.094 -0.000 0.000 1.024 1362 V CA -0.459 61.841 62.300 -0.000 0.000 0.861 1362 V CB 1.496 33.319 31.823 -0.000 0.000 0.985 1362 V HN 0.641 8.831 8.190 -0.000 0.000 0.436 1363 S N 3.116 118.816 115.700 -0.000 0.000 2.851 1363 S HA 0.818 5.288 4.470 -0.000 0.000 0.317 1363 S C -0.484 174.116 174.600 -0.000 0.000 1.144 1363 S CA -0.779 57.421 58.200 -0.000 0.000 0.862 1363 S CB 2.048 65.248 63.200 -0.000 0.000 1.259 1363 S HN 0.666 8.976 8.310 -0.000 0.000 0.564 1364 S N 0.039 115.739 115.700 -0.000 0.000 2.538 1364 S HA 0.527 4.997 4.470 -0.000 0.000 0.288 1364 S C 0.163 174.763 174.600 -0.000 0.000 1.108 1364 S CA -0.145 58.055 58.200 -0.000 0.000 0.971 1364 S CB 1.507 64.707 63.200 -0.000 0.000 1.041 1364 S HN 1.177 9.487 8.310 -0.000 0.000 0.483 1365 S N 2.938 118.638 115.700 -0.000 0.000 2.679 1365 S HA 0.381 4.851 4.470 -0.000 0.000 0.233 1365 S C 0.437 175.037 174.600 -0.000 0.000 0.951 1365 S CA -0.148 58.052 58.200 -0.000 0.000 0.973 1365 S CB -0.335 62.864 63.200 -0.000 0.000 0.778 1365 S HN 0.625 8.935 8.310 -0.000 0.000 0.477 1366 T N 0.000 114.554 114.554 -0.000 0.000 3.816 1366 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1366 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1366 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 1366 T HN 0.000 8.240 8.240 -0.000 0.000 0.658