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 1etm_1_A DATA FIRST_RESID 6 DATA SEQUENCE cELcCNPLcA Gc 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 6 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 6 c C 0.000 174.090 174.090 -0.000 0.000 1.270 6 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 6 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 7 E N 3.167 123.367 120.200 -0.000 0.000 2.401 7 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 7 E C -0.707 175.893 176.600 -0.000 0.000 1.023 7 E CA 2.399 58.799 56.400 -0.000 0.000 0.859 7 E CB -1.546 28.154 29.700 -0.000 0.000 0.780 7 E HN 0.528 8.888 8.360 -0.000 0.000 0.523 8 L N -3.253 117.970 121.223 -0.000 0.000 2.693 8 L HA 0.183 4.523 4.340 -0.000 0.000 0.235 8 L C -0.775 176.095 176.870 -0.000 0.000 1.127 8 L CA -0.942 53.898 54.840 -0.000 0.000 0.914 8 L CB 0.235 42.294 42.059 -0.000 0.000 1.193 8 L HN -0.835 7.335 8.230 -0.000 0.060 0.502 9 c N -2.455 116.145 118.600 -0.000 0.000 4.028 9 c HA -0.336 4.292 4.570 -0.000 -0.058 0.300 9 c C 1.207 175.297 174.090 -0.000 0.000 1.399 9 c CA 0.509 56.838 56.329 -0.000 0.000 2.051 9 c CB -3.314 39.196 42.510 -0.000 0.000 1.318 9 c HN -0.102 7.998 8.230 -0.000 0.130 0.696 10 C N -3.631 115.669 119.300 -0.000 0.000 2.432 10 C HA -0.151 4.309 4.460 -0.000 0.000 0.280 10 C C 0.012 175.002 174.990 -0.000 0.000 1.353 10 C CA -0.056 58.962 59.018 -0.000 0.000 1.766 10 C CB -0.509 27.231 27.740 -0.000 0.000 1.924 10 C HN 0.115 8.342 8.230 -0.000 0.003 0.509 11 N N 1.318 120.018 118.700 -0.000 0.000 2.443 11 N HA 0.422 5.162 4.740 -0.000 0.000 0.269 11 N C -1.790 173.720 175.510 -0.000 0.000 0.985 11 N CA -3.861 49.189 53.050 -0.000 0.000 0.921 11 N CB 0.797 39.284 38.487 -0.000 0.000 1.195 11 N HN -0.320 8.031 8.380 -0.000 0.029 0.492 12 P HA 0.025 4.445 4.420 -0.000 0.000 0.230 12 P C -0.471 176.829 177.300 -0.000 0.000 1.158 12 P CA 1.148 64.249 63.100 -0.000 0.000 0.769 12 P CB 0.340 32.040 31.700 -0.000 0.000 0.807 13 L N -4.665 116.558 121.223 -0.000 0.000 2.591 13 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 13 L C 0.229 177.099 176.870 -0.000 0.000 1.133 13 L CA -0.241 54.599 54.840 -0.000 0.000 0.880 13 L CB -0.435 41.624 42.059 -0.000 0.000 1.033 13 L HN -0.508 7.997 8.230 -0.000 -0.275 0.450 14 c N -0.495 118.105 118.600 -0.000 0.000 2.665 14 c HA -0.175 4.395 4.570 -0.000 0.000 0.416 14 c C 0.641 174.731 174.090 -0.000 0.000 1.305 14 c CA 0.417 56.746 56.329 -0.000 0.000 1.903 14 c CB -0.649 41.861 42.510 -0.000 0.000 2.704 14 c HN -0.548 7.527 8.230 -0.000 0.155 0.629 15 A N 4.185 127.005 122.820 -0.000 0.000 2.548 15 A HA -0.123 4.197 4.320 -0.000 0.000 0.247 15 A C 0.864 178.448 177.584 -0.000 0.000 1.067 15 A CA 1.277 53.314 52.037 -0.000 0.000 0.757 15 A CB 0.037 19.037 19.000 -0.000 0.000 0.996 15 A HN 0.457 8.607 8.150 -0.000 0.000 0.504 16 G N 1.648 110.448 108.800 -0.000 0.000 2.176 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 16 G C 0.110 175.010 174.900 -0.000 0.000 0.979 16 G CA 0.040 45.140 45.100 -0.000 0.000 0.641 16 G HN 0.311 8.601 8.290 -0.000 0.000 0.530 17 c N 0.000 118.600 118.600 -0.000 0.000 2.653 17 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 17 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 17 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 17 c HN 0.000 8.176 8.230 -0.000 0.054 0.568