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 1xga_1_A DATA FIRST_RESID 1 DATA SEQUENCE EccNPAcGRH YSc 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 E HA 0.000 4.318 4.350 -0.054 0.000 0.291 1 E C 0.000 176.540 176.600 -0.100 0.000 1.382 1 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 1 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 2 c N 0.455 118.944 118.600 -0.185 0.000 2.595 2 c HA 0.238 4.725 4.570 -0.139 0.000 0.338 2 c C -1.997 171.901 174.090 -0.319 0.000 1.219 2 c CA -0.130 56.060 56.329 -0.231 0.000 1.811 2 c CB 2.272 44.523 42.510 -0.432 0.000 2.313 2 c HN 0.441 8.538 8.230 -0.223 0.000 0.499 3 c N 4.348 122.830 118.600 -0.197 0.000 2.996 3 c HA 0.276 4.652 4.570 -0.324 0.000 0.221 3 c C -2.653 171.473 174.090 0.059 0.000 1.122 3 c CA -0.143 56.100 56.329 -0.145 0.000 1.040 3 c CB -1.722 40.695 42.510 -0.155 0.000 1.804 3 c HN 0.416 8.569 8.230 -0.130 0.000 0.659 4 N N 1.723 120.500 118.700 0.127 0.000 2.571 4 N HA 0.368 5.159 4.740 0.085 0.000 0.273 4 N C -2.376 173.194 175.510 0.101 0.000 1.340 4 N CA -1.640 51.467 53.050 0.095 0.000 0.789 4 N CB 1.696 40.209 38.487 0.042 0.000 1.514 4 N HN -0.597 7.872 8.380 0.148 0.000 0.499 5 P HA -0.016 4.383 4.420 -0.035 0.000 0.221 5 P C 0.283 177.594 177.300 0.019 0.000 1.150 5 P CA 1.536 64.637 63.100 0.003 0.000 0.800 5 P CB 0.359 32.057 31.700 -0.003 0.000 0.787 6 A N -1.143 121.699 122.820 0.038 0.000 2.014 6 A HA -0.106 4.246 4.320 0.053 0.000 0.218 6 A C 1.797 179.431 177.584 0.084 0.000 1.163 6 A CA 2.287 54.359 52.037 0.059 0.000 0.652 6 A CB -0.889 18.149 19.000 0.063 0.000 0.808 6 A HN 0.269 8.409 8.150 0.038 0.033 0.449 7 c N -2.829 115.790 118.600 0.032 0.000 2.511 7 c HA -0.140 4.253 4.570 -0.295 0.000 0.277 7 c C 1.812 175.916 174.090 0.023 0.000 1.451 7 c CA -0.343 55.916 56.329 -0.118 0.000 1.735 7 c CB -2.715 39.705 42.510 -0.150 0.000 1.704 7 c HN 0.115 8.208 8.230 0.042 0.161 0.571 8 G N -0.025 108.805 108.800 0.051 0.000 2.626 8 G HA2 -0.349 3.589 3.960 -0.037 0.000 0.224 8 G HA3 -0.349 3.617 3.960 0.011 0.000 0.224 8 G C 0.880 175.827 174.900 0.077 0.000 1.095 8 G CA 2.227 47.342 45.100 0.025 0.000 0.738 8 G HN -0.186 7.921 8.290 0.043 0.210 0.600 9 R N -0.654 119.938 120.500 0.154 0.000 2.066 9 R HA -0.037 4.373 4.340 0.117 0.000 0.224 9 R C 0.817 177.266 176.300 0.249 0.000 1.122 9 R CA 0.683 56.897 56.100 0.189 0.000 0.974 9 R CB 0.343 30.765 30.300 0.204 0.000 0.871 9 R HN -0.102 8.232 8.270 0.188 0.048 0.435 10 H N -3.874 115.240 119.070 0.074 0.000 2.587 10 H HA 0.259 4.852 4.556 0.061 0.000 0.245 10 H C -1.726 173.656 175.328 0.090 0.000 1.238 10 H CA -2.168 53.920 56.048 0.067 0.000 0.963 10 H CB -1.118 28.665 29.762 0.035 0.000 1.904 10 H HN -0.469 8.011 8.280 0.466 0.080 0.584 11 Y N 1.798 122.008 120.300 -0.151 0.000 2.379 11 Y HA -0.160 4.248 4.550 -0.238 0.000 0.337 11 Y C -1.217 174.638 175.900 -0.075 0.000 1.238 11 Y CA 0.919 58.926 58.100 -0.154 0.000 1.405 11 Y CB 0.967 39.367 38.460 -0.099 0.000 1.310 11 Y HN -0.472 7.903 8.280 0.157 0.000 0.569 12 S N 4.125 119.394 115.700 -0.720 0.000 2.908 12 S HA -0.022 4.327 4.470 -0.201 0.000 0.140 12 S C -1.768 172.492 174.600 -0.566 0.000 0.890 12 S CA 0.323 58.267 58.200 -0.426 0.000 0.995 12 S CB -0.195 62.898 63.200 -0.179 0.000 1.660 12 S HN 0.038 7.542 8.310 -1.344 0.000 0.507 13 c N 0.000 118.118 118.600 -0.803 0.000 0.000 13 c HA 0.000 4.427 4.570 -0.239 0.000 0.000 13 c CA 0.000 56.083 56.329 -0.410 0.000 0.000 13 c CB 0.000 42.231 42.510 -0.465 0.000 0.000 13 c HN 0.000 7.563 8.230 -1.112 0.000 0.000