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 2ceh_1_A DATA FIRST_RESID 1 DATA SEQUENCE CRKAGVGQSW KENSPLNVS 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 C HA 0.000 4.505 4.460 0.074 0.000 0.325 1 C C 0.000 175.016 174.990 0.044 0.000 1.270 1 C CA 0.000 59.059 59.018 0.069 0.000 1.963 1 C CB 0.000 27.770 27.740 0.049 0.000 2.134 2 R N 1.639 122.157 120.500 0.030 0.000 1.403 2 R HA -0.199 4.134 4.340 -0.013 0.000 0.455 2 R C -0.908 175.377 176.300 -0.026 0.000 1.336 2 R CA 0.171 56.269 56.100 -0.003 0.000 1.354 2 R CB 0.280 30.579 30.300 -0.003 0.000 3.536 2 R HN 0.439 8.735 8.270 0.042 0.000 0.519 3 K N -0.646 119.717 120.400 -0.061 0.000 1.154 3 K HA -0.275 3.989 4.320 -0.095 0.000 0.809 3 K C -0.205 176.304 176.600 -0.152 0.000 2.382 3 K CA 0.170 56.405 56.287 -0.087 0.000 1.525 3 K CB 0.254 32.724 32.500 -0.050 0.000 2.768 3 K HN -0.098 8.117 8.250 -0.059 0.000 0.182 4 A N 0.224 122.945 122.820 -0.165 0.000 1.968 4 A HA -0.081 3.993 4.320 -0.409 0.000 0.217 4 A C 1.212 178.699 177.584 -0.161 0.000 1.169 4 A CA 1.798 53.691 52.037 -0.241 0.000 0.638 4 A CB 0.083 18.976 19.000 -0.178 0.000 0.812 4 A HN 0.323 8.399 8.150 -0.123 0.000 0.446 5 G N -0.953 107.812 108.800 -0.059 0.000 4.236 5 G HA2 -0.270 3.725 3.960 0.058 0.000 0.222 5 G HA3 -0.270 3.699 3.960 0.014 0.000 0.222 5 G C 0.235 175.153 174.900 0.031 0.000 1.354 5 G CA 1.752 46.860 45.100 0.013 0.000 0.966 5 G HN 0.064 8.317 8.290 -0.061 0.000 0.624 6 V N -1.382 118.561 119.914 0.048 0.000 3.079 6 V HA 0.355 4.499 4.120 0.040 0.000 0.232 6 V C 0.515 176.649 176.094 0.067 0.000 1.594 6 V CA 0.568 62.908 62.300 0.067 0.000 1.153 6 V CB 2.780 34.664 31.823 0.103 0.000 1.049 6 V HN 0.191 8.308 8.190 0.030 0.091 0.448 7 G N 0.514 109.370 108.800 0.093 0.000 2.699 7 G HA2 -0.247 3.748 3.960 0.059 0.000 0.198 7 G HA3 -0.247 3.678 3.960 -0.058 0.000 0.198 7 G C -0.362 174.702 174.900 0.273 0.000 1.033 7 G CA 0.280 45.423 45.100 0.071 0.000 0.728 7 G HN -0.334 8.034 8.290 0.131 0.000 0.484 8 Q N -1.112 118.921 119.800 0.389 0.000 2.546 8 Q HA 0.180 4.881 4.340 0.600 0.000 0.226 8 Q C 0.695 176.807 176.000 0.186 0.000 0.769 8 Q CA 0.271 56.304 55.803 0.384 0.000 0.954 8 Q CB 1.585 30.428 28.738 0.175 0.000 1.319 8 Q HN -0.012 8.424 8.270 0.277 0.000 0.534 9 S N 0.800 116.586 115.700 0.143 0.000 2.723 9 S HA -0.142 4.306 4.470 -0.037 0.000 0.231 9 S C 0.804 175.449 174.600 0.074 0.000 0.967 9 S CA 1.436 59.665 58.200 0.048 0.000 0.958 9 S CB -0.361 62.868 63.200 0.049 0.000 0.778 9 S HN 0.100 8.495 8.310 0.141 0.000 0.537 10 W N -2.276 119.024 121.300 -0.000 0.000 2.407 10 W HA -0.159 4.501 4.660 -0.000 0.000 0.305 10 W C -0.356 176.163 176.519 -0.000 0.000 1.196 10 W CA 1.145 58.490 57.345 -0.000 0.000 1.311 10 W CB -0.456 29.004 29.460 -0.000 0.000 1.135 10 W HN -0.251 8.018 8.180 0.374 0.135 0.514 11 K N -4.912 114.983 120.400 -0.843 0.000 3.035 11 K HA 0.071 4.162 4.320 -0.382 0.000 0.186 11 K C -0.702 175.432 176.600 -0.777 0.000 1.903 11 K CA -0.064 55.792 56.287 -0.718 0.000 1.445 11 K CB 1.137 33.303 32.500 -0.555 0.000 2.187 11 K HN -0.934 6.394 8.250 -1.537 0.000 0.619 12 E N -0.211 119.259 120.200 -1.216 0.000 5.191 12 E HA -0.349 3.630 4.350 -0.618 0.000 0.242 12 E C -1.516 174.863 176.600 -0.369 0.000 1.756 12 E CA 1.153 57.170 56.400 -0.639 0.000 1.170 12 E CB -0.690 28.809 29.700 -0.336 0.000 0.962 12 E HN 0.022 6.955 8.360 -2.378 0.000 0.326 13 N N 1.368 119.903 118.700 -0.275 0.000 1.890 13 N HA 0.031 4.707 4.740 -0.106 0.000 0.221 13 N C -1.325 174.155 175.510 -0.050 0.000 1.445 13 N CA 0.295 53.262 53.050 -0.139 0.000 0.703 13 N CB 0.841 39.239 38.487 -0.147 0.000 1.071 13 N HN 0.249 8.460 8.380 -0.281 0.000 0.582 14 S N 1.041 116.745 115.700 0.008 0.000 2.607 14 S HA 0.503 5.003 4.470 0.049 0.000 0.303 14 S C -1.084 173.562 174.600 0.076 0.000 1.086 14 S CA -2.237 56.008 58.200 0.074 0.000 0.995 14 S CB 0.893 64.196 63.200 0.172 0.000 1.084 14 S HN -0.146 8.166 8.310 0.005 0.000 0.507 15 P HA 0.159 4.608 4.420 0.047 0.000 0.236 15 P C -0.496 176.843 177.300 0.065 0.000 1.177 15 P CA 0.506 63.638 63.100 0.053 0.000 0.773 15 P CB 0.464 32.186 31.700 0.037 0.000 0.878 16 L N -5.808 115.467 121.223 0.087 0.000 4.312 16 L HA -0.387 4.005 4.340 0.086 0.000 0.427 16 L C -0.665 176.232 176.870 0.044 0.000 1.149 16 L CA 1.194 56.083 54.840 0.082 0.000 0.978 16 L CB -2.369 39.758 42.059 0.113 0.000 1.963 16 L HN 0.056 8.299 8.230 0.098 0.045 0.970 17 N N -4.802 113.920 118.700 0.037 0.000 2.862 17 N HA -0.317 4.437 4.740 0.023 0.000 0.248 17 N C 0.228 175.750 175.510 0.020 0.000 1.116 17 N CA 0.640 53.704 53.050 0.024 0.000 0.727 17 N CB -0.262 38.235 38.487 0.016 0.000 1.083 17 N HN -0.229 8.077 8.380 0.043 0.100 0.555 18 V N -1.435 118.494 119.914 0.025 0.000 2.469 18 V HA -0.304 3.827 4.120 0.018 0.000 0.251 18 V C -0.267 175.836 176.094 0.015 0.000 1.064 18 V CA 2.498 64.810 62.300 0.021 0.000 1.066 18 V CB 0.334 32.172 31.823 0.025 0.000 0.667 18 V HN -0.050 8.159 8.190 0.032 0.000 0.461 19 S N 0.000 115.709 115.700 0.015 0.000 2.498 19 S HA 0.000 4.476 4.470 0.010 0.000 0.327 19 S CA 0.000 58.207 58.200 0.012 0.000 1.107 19 S CB 0.000 63.206 63.200 0.011 0.000 0.593 19 S HN 0.000 8.299 8.310 0.018 0.022 0.517