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 1xgc_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 4.345 4.350 -0.008 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 C N -3.102 116.199 119.300 0.001 0.000 3.928 2 C HA 0.448 4.911 4.460 0.005 0.000 0.479 2 C C 0.445 175.442 174.990 0.012 0.000 1.113 2 C CA 0.140 59.161 59.018 0.006 0.000 2.355 2 C CB 1.139 28.881 27.740 0.004 0.000 3.070 2 C HN -0.435 7.796 8.230 0.001 0.000 0.412 3 C N 1.862 121.169 119.300 0.012 0.000 2.553 3 C HA 0.172 4.648 4.460 0.026 0.000 0.447 3 C C -0.122 174.881 174.990 0.021 0.000 1.351 3 C CA -0.148 58.881 59.018 0.019 0.000 2.354 3 C CB 2.441 30.188 27.740 0.012 0.000 2.905 3 C HN -0.195 8.304 8.230 0.007 -0.266 0.554 4 N N 0.240 118.945 118.700 0.008 0.000 2.886 4 N HA 0.403 5.235 4.740 0.006 -0.088 0.285 4 N C -2.069 173.432 175.510 -0.016 0.000 1.706 4 N CA -1.761 51.288 53.050 -0.002 0.000 0.904 4 N CB 1.093 39.575 38.487 -0.008 0.000 1.224 4 N HN -0.379 8.323 8.380 0.004 -0.319 0.488 5 P HA 0.018 4.437 4.420 -0.027 -0.016 0.213 5 P C -1.120 176.154 177.300 -0.043 0.000 1.169 5 P CA 1.620 64.706 63.100 -0.023 0.000 0.885 5 P CB 0.726 32.418 31.700 -0.013 0.000 0.779 6 A N -5.386 117.419 122.820 -0.025 0.000 3.339 6 A HA 0.081 4.438 4.320 -0.101 -0.097 0.219 6 A C -1.311 176.301 177.584 0.047 0.000 0.974 6 A CA -0.722 51.294 52.037 -0.036 0.000 1.050 6 A CB -0.501 18.480 19.000 -0.032 0.000 1.271 6 A HN -0.531 7.619 8.150 -0.001 0.000 0.565 7 c N -0.890 117.738 118.600 0.046 0.000 4.268 7 c HA -0.350 4.349 4.570 0.062 -0.092 0.299 7 c C 0.893 175.103 174.090 0.200 0.000 1.429 7 c CA 0.712 57.103 56.329 0.103 0.000 2.018 7 c CB -2.505 40.090 42.510 0.142 0.000 1.277 7 c HN 0.477 8.708 8.230 0.001 0.000 0.767 8 G N -2.206 106.681 108.800 0.144 0.000 2.256 8 G HA2 -0.349 3.660 3.960 0.082 0.000 0.272 8 G HA3 -0.349 3.727 3.960 0.193 0.000 0.272 8 G C -1.680 173.306 174.900 0.144 0.000 1.076 8 G CA 0.050 45.245 45.100 0.158 0.000 0.882 8 G HN -0.299 8.017 8.290 0.080 0.021 0.497 9 R N -3.520 117.003 120.500 0.039 0.000 2.717 9 R HA -0.515 3.795 4.340 -0.055 -0.002 0.298 9 R C -1.598 174.467 176.300 -0.393 0.000 0.971 9 R CA 0.785 56.816 56.100 -0.116 0.000 0.773 9 R CB -0.957 29.256 30.300 -0.146 0.000 2.073 9 R HN -0.052 8.168 8.270 0.053 0.081 0.494 10 H N 0.247 119.349 119.070 0.052 0.000 1.791 10 H HA 0.104 4.701 4.556 0.068 0.000 0.134 10 H C -1.598 173.831 175.328 0.168 0.000 1.063 10 H CA 0.657 56.756 56.048 0.086 0.000 0.847 10 H CB 3.215 33.026 29.762 0.083 0.000 0.609 10 H HN 0.477 8.809 8.280 0.087 0.000 0.298 11 Y N -0.536 119.843 120.300 0.131 0.000 2.588 11 Y HA 0.138 4.716 4.550 0.047 0.000 0.100 11 Y C -2.323 173.606 175.900 0.049 0.000 0.966 11 Y CA 0.266 58.407 58.100 0.067 0.000 1.835 11 Y CB 2.312 40.808 38.460 0.060 0.000 1.158 11 Y HN 0.004 8.360 8.280 0.283 0.094 0.196 12 S N -1.831 113.723 115.700 -0.243 0.000 2.269 12 S HA 0.068 4.478 4.470 -0.133 -0.020 0.310 12 S C -1.454 173.109 174.600 -0.061 0.000 0.761 12 S CA -0.093 57.935 58.200 -0.288 0.000 0.849 12 S CB -0.019 62.844 63.200 -0.562 0.000 1.204 12 S HN -0.361 8.078 8.310 0.216 0.000 0.443 13 c N 0.000 118.616 118.600 0.026 0.000 0.000 13 c HA 0.000 4.626 4.570 0.094 0.000 0.000 13 c CA 0.000 56.364 56.329 0.058 0.000 0.000 13 c CB 0.000 42.548 42.510 0.063 0.000 0.000 13 c HN 0.000 8.310 8.230 0.019 -0.069 0.000