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 1jl4_1_C DATA FIRST_RESID 131 DATA SEQUENCE GNSHRGAIEW EGIESG 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 131 G C 0.000 174.883 174.900 -0.028 0.000 0.946 131 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 132 N N 1.753 120.427 118.700 -0.043 0.000 2.406 132 N HA 0.400 5.140 4.740 -0.000 0.000 0.274 132 N C -0.452 175.013 175.510 -0.076 0.000 1.249 132 N CA 0.309 53.315 53.050 -0.073 0.000 0.951 132 N CB 0.772 39.196 38.487 -0.106 0.000 1.241 132 N HN 0.286 nan 8.380 nan 0.000 0.485 133 S N 2.418 118.089 115.700 -0.048 0.000 2.452 133 S HA 0.146 4.616 4.470 -0.000 0.000 0.284 133 S C -0.484 174.131 174.600 0.024 0.000 1.171 133 S CA -0.459 57.736 58.200 -0.007 0.000 1.064 133 S CB 0.168 63.373 63.200 0.008 0.000 0.967 133 S HN 0.429 nan 8.310 nan 0.000 0.484 134 H N 3.225 122.290 119.070 -0.007 0.000 2.458 134 H HA 0.486 5.042 4.556 -0.000 0.000 0.330 134 H C 0.255 175.576 175.328 -0.013 0.000 1.111 134 H CA -0.304 55.738 56.048 -0.009 0.000 1.245 134 H CB 0.846 30.602 29.762 -0.010 0.000 1.456 134 H HN 0.546 nan 8.280 nan 0.000 0.488 135 R N 1.430 122.011 120.500 0.135 0.000 2.902 135 R HA 0.628 4.968 4.340 -0.000 0.000 0.258 135 R C -0.162 176.110 176.300 -0.046 0.000 1.071 135 R CA -0.751 55.365 56.100 0.026 0.000 1.024 135 R CB 1.703 32.019 30.300 0.026 0.000 1.184 135 R HN 0.760 nan 8.270 nan 0.000 0.492 136 G N -0.180 108.580 108.800 -0.066 0.000 3.217 136 G HA2 0.632 4.592 3.960 -0.000 0.000 0.213 136 G HA3 0.632 4.592 3.960 -0.000 0.000 0.213 136 G C -1.403 173.444 174.900 -0.089 0.000 1.294 136 G CA -0.464 44.579 45.100 -0.095 0.000 0.987 136 G HN 0.678 nan 8.290 nan 0.000 0.584 137 A N -0.978 121.778 122.820 -0.107 0.000 2.264 137 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 137 A C -0.439 177.009 177.584 -0.226 0.000 1.100 137 A CA -0.536 51.425 52.037 -0.126 0.000 0.839 137 A CB 0.487 19.427 19.000 -0.100 0.000 1.121 137 A HN 0.493 nan 8.150 nan 0.000 0.496 138 I N 1.232 121.574 120.570 -0.381 0.000 2.354 138 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 138 I C 0.252 175.790 176.117 -0.966 0.000 1.007 138 I CA -0.158 60.747 61.300 -0.658 0.000 1.167 138 I CB 1.339 38.815 38.000 -0.872 0.000 1.320 138 I HN 0.776 nan 8.210 nan 0.000 0.458 139 E N 5.879 125.729 120.200 -0.583 0.000 2.324 139 E HA 0.091 4.441 4.350 -0.000 0.000 0.271 139 E C -1.280 175.036 176.600 -0.473 0.000 1.028 139 E CA -0.254 55.885 56.400 -0.436 0.000 0.890 139 E CB 0.760 30.340 29.700 -0.199 0.000 1.004 139 E HN 0.363 nan 8.360 nan 0.000 0.431 140 W N 2.823 124.121 121.300 -0.003 0.000 2.359 140 W HA 0.185 4.845 4.660 -0.000 0.000 0.344 140 W C 0.501 177.019 176.519 -0.002 0.000 1.170 140 W CA -0.861 56.483 57.345 -0.002 0.000 1.296 140 W CB 0.505 29.963 29.460 -0.002 0.000 1.197 140 W HN 0.489 nan 8.180 nan 0.000 0.618 141 E N 0.962 121.321 120.200 0.264 0.000 2.369 141 E HA 0.616 4.966 4.350 -0.000 0.000 0.255 141 E C 0.227 176.901 176.600 0.123 0.000 1.172 141 E CA -0.727 55.758 56.400 0.142 0.000 0.932 141 E CB 0.514 30.282 29.700 0.113 0.000 1.040 141 E HN 0.467 nan 8.360 nan 0.000 0.454 142 G N 0.027 108.872 108.800 0.076 0.000 2.481 142 G HA2 0.535 4.494 3.960 -0.000 0.000 0.315 142 G HA3 0.535 4.494 3.960 -0.000 0.000 0.315 142 G C -0.431 174.492 174.900 0.037 0.000 1.231 142 G CA -1.242 43.891 45.100 0.056 0.000 0.968 142 G HN 0.517 nan 8.290 nan 0.000 0.482 143 I N -0.221 120.364 120.570 0.026 0.000 2.882 143 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 143 I C 0.445 176.572 176.117 0.015 0.000 1.139 143 I CA -0.441 60.869 61.300 0.017 0.000 1.379 143 I CB 0.734 38.739 38.000 0.009 0.000 1.410 143 I HN 0.539 nan 8.210 nan 0.000 0.594 144 E N 2.123 122.330 120.200 0.012 0.000 2.316 144 E HA 0.569 4.919 4.350 -0.000 0.000 0.258 144 E C -0.224 176.381 176.600 0.007 0.000 0.952 144 E CA -1.019 55.387 56.400 0.010 0.000 0.818 144 E CB 1.347 31.053 29.700 0.011 0.000 1.260 144 E HN 0.623 nan 8.360 nan 0.000 0.416 145 S N -0.722 114.982 115.700 0.006 0.000 2.813 145 S HA -0.182 4.288 4.470 -0.000 0.000 0.631 145 S C 0.708 175.310 174.600 0.004 0.000 3.178 145 S CA 1.638 59.841 58.200 0.005 0.000 3.497 145 S CB -1.291 61.912 63.200 0.004 0.000 0.324 145 S HN 1.707 nan 8.310 nan 0.000 1.724 146 G N 0.000 108.802 108.800 0.003 0.000 5.446 146 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 146 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 146 G CA 0.000 45.101 45.100 0.002 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925