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 2ror_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEDDGDXESP NEEEE 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 E N 0.171 120.371 120.200 -0.000 0.000 2.060 2 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 2 E C -0.064 176.536 176.600 -0.000 0.000 0.974 2 E CA 0.791 57.191 56.400 -0.000 0.000 0.808 2 E CB -0.133 29.567 29.700 -0.000 0.000 0.768 2 E HN 0.228 8.588 8.360 -0.000 0.000 0.453 3 D N 1.255 121.655 120.400 -0.000 0.000 2.400 3 D HA -0.051 4.589 4.640 -0.000 0.000 0.238 3 D C -0.829 175.471 176.300 -0.000 0.000 1.157 3 D CA 0.976 54.976 54.000 -0.000 0.000 0.889 3 D CB 0.782 41.581 40.800 -0.000 0.000 1.199 3 D HN -0.074 8.296 8.370 -0.000 0.000 0.436 4 D N -1.499 118.901 120.400 -0.000 0.000 2.591 4 D HA 0.024 4.664 4.640 -0.000 0.000 0.222 4 D C -0.635 175.665 176.300 -0.000 0.000 1.360 4 D CA -0.367 53.633 54.000 -0.000 0.000 0.967 4 D CB 1.454 42.254 40.800 -0.000 0.000 1.456 4 D HN -0.155 8.215 8.370 -0.000 0.000 0.588 5 G N 3.294 112.094 108.800 -0.000 0.000 4.928 5 G HA2 0.145 4.105 3.960 -0.000 0.000 0.321 5 G HA3 0.145 4.105 3.960 -0.000 0.000 0.321 5 G C -0.398 174.502 174.900 -0.000 0.000 1.455 5 G CA -0.159 44.941 45.100 -0.000 0.000 1.081 5 G HN -0.122 8.168 8.290 -0.000 0.000 0.569 9 S N 2.825 118.525 115.700 -0.000 0.000 2.509 9 S HA 0.446 4.916 4.470 -0.000 0.000 0.297 9 S C -1.041 173.559 174.600 -0.000 0.000 1.118 9 S CA -1.537 56.663 58.200 -0.000 0.000 1.074 9 S CB 0.261 63.461 63.200 -0.000 0.000 1.038 9 S HN -0.052 8.258 8.310 -0.000 0.000 0.498 10 P HA -0.021 4.399 4.420 -0.000 0.000 0.275 10 P C -0.986 176.314 177.300 -0.000 0.000 1.270 10 P CA -0.696 62.404 63.100 -0.000 0.000 0.791 10 P CB 0.731 32.431 31.700 -0.000 0.000 1.089 11 N N 0.897 119.597 118.700 -0.000 0.000 2.386 11 N HA -0.311 4.429 4.740 -0.000 0.000 0.273 11 N C 0.016 175.526 175.510 -0.000 0.000 1.331 11 N CA 0.847 53.897 53.050 -0.000 0.000 0.891 11 N CB 0.347 38.834 38.487 -0.000 0.000 1.139 11 N HN 0.058 8.438 8.380 -0.000 0.000 0.487 12 E N 4.882 125.082 120.200 -0.000 0.000 2.030 12 E HA -0.205 4.145 4.350 -0.000 0.000 0.189 12 E C 1.293 177.893 176.600 -0.000 0.000 0.974 12 E CA 2.002 58.402 56.400 -0.000 0.000 0.807 12 E CB 0.303 30.003 29.700 -0.000 0.000 0.771 12 E HN 0.337 8.697 8.360 -0.000 0.000 0.451 13 E N -1.864 118.336 120.200 -0.000 0.000 2.086 13 E HA -0.284 4.066 4.350 -0.000 0.000 0.200 13 E C 1.498 178.098 176.600 -0.000 0.000 1.012 13 E CA 1.673 58.074 56.400 -0.000 0.000 0.812 13 E CB -0.306 29.394 29.700 -0.000 0.000 0.743 13 E HN -0.018 8.342 8.360 -0.000 0.000 0.453 14 E N -0.092 120.108 120.200 -0.000 0.000 2.059 14 E HA -0.164 4.186 4.350 -0.000 0.000 0.262 14 E C -0.113 176.487 176.600 -0.000 0.000 1.230 14 E CA -0.144 56.256 56.400 -0.000 0.000 0.951 14 E CB -0.422 29.278 29.700 -0.000 0.000 1.038 14 E HN -0.214 8.147 8.360 -0.000 -0.001 0.425 15 E N 0.000 120.200 120.200 -0.000 0.000 0.000 15 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 15 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 15 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 15 E HN 0.000 8.360 8.360 -0.000 0.000 0.000