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 1ow7_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRELDELMAS LS 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 2 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 R N 1.323 121.823 120.500 -0.000 0.000 2.127 3 R HA 0.151 4.491 4.340 -0.000 0.000 0.217 3 R C 1.825 178.125 176.300 -0.000 0.000 1.074 3 R CA 1.075 57.175 56.100 -0.000 0.000 0.991 3 R CB 0.233 30.533 30.300 -0.000 0.000 0.895 3 R HN 0.404 8.674 8.270 -0.000 0.000 0.450 4 E N 0.279 120.479 120.200 -0.000 0.000 2.122 4 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 4 E C 1.771 178.371 176.600 -0.000 0.000 0.977 4 E CA 0.588 56.988 56.400 -0.000 0.000 0.820 4 E CB 0.045 29.745 29.700 -0.000 0.000 0.770 4 E HN 0.153 8.513 8.360 -0.000 0.000 0.462 5 L N 1.402 122.625 121.223 -0.000 0.000 2.291 5 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 5 L C 1.339 178.209 176.870 -0.000 0.000 1.120 5 L CA 1.592 56.432 54.840 -0.000 0.000 0.799 5 L CB 0.055 42.114 42.059 -0.000 0.000 0.925 5 L HN -0.118 8.112 8.230 -0.000 0.000 0.446 6 D N -0.644 119.756 120.400 -0.000 0.000 2.323 6 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 6 D C 1.823 178.123 176.300 -0.000 0.000 0.973 6 D CA 0.397 54.397 54.000 -0.000 0.000 0.874 6 D CB 0.281 41.081 40.800 -0.000 0.000 0.930 6 D HN 0.463 8.833 8.370 -0.000 0.000 0.521 7 E N 0.524 120.724 120.200 -0.000 0.000 2.072 7 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 7 E C 2.394 178.994 176.600 -0.000 0.000 0.982 7 E CA 0.293 56.693 56.400 -0.000 0.000 0.803 7 E CB 0.074 29.774 29.700 -0.000 0.000 0.755 7 E HN 0.348 8.708 8.360 -0.000 0.000 0.453 8 L N 0.277 121.500 121.223 -0.000 0.000 1.988 8 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 8 L C 2.597 179.467 176.870 -0.000 0.000 1.071 8 L CA 0.825 55.665 54.840 -0.000 0.000 0.744 8 L CB -0.483 41.576 42.059 -0.000 0.000 0.893 8 L HN 0.134 8.364 8.230 -0.000 0.000 0.433 9 M N -0.103 119.497 119.600 -0.000 0.000 2.192 9 M HA -0.221 4.259 4.480 -0.000 0.000 0.259 9 M C 2.413 178.713 176.300 -0.000 0.000 1.071 9 M CA 1.982 57.282 55.300 -0.000 0.000 1.082 9 M CB -1.432 31.168 32.600 -0.000 0.000 1.373 9 M HN 0.346 8.636 8.290 -0.000 0.000 0.408 10 A N -0.982 121.838 122.820 -0.000 0.000 1.968 10 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 10 A C 2.374 179.958 177.584 -0.000 0.000 1.169 10 A CA 1.619 53.656 52.037 -0.000 0.000 0.638 10 A CB -0.650 18.350 19.000 -0.000 0.000 0.812 10 A HN 0.482 8.632 8.150 -0.000 0.000 0.446 11 S N -0.089 115.611 115.700 -0.000 0.000 2.440 11 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 11 S C 1.402 176.002 174.600 -0.000 0.000 1.010 11 S CA 1.450 59.650 58.200 -0.000 0.000 0.972 11 S CB -0.324 62.876 63.200 -0.000 0.000 0.774 11 S HN 0.537 8.847 8.310 -0.000 0.000 0.501 12 L N 0.397 121.620 121.223 -0.000 0.000 2.585 12 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 12 L C 0.570 177.440 176.870 -0.000 0.000 1.113 12 L CA -0.195 54.645 54.840 -0.000 0.000 0.876 12 L CB -0.356 41.703 42.059 -0.000 0.000 1.072 12 L HN 0.059 8.289 8.230 -0.000 0.000 0.468 13 S N 0.000 115.700 115.700 -0.000 0.000 2.498 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.517