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 2br8_1_I DATA FIRST_RESID 1 DATA SEQUENCE GccSLPPcAL NNPKYc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.934 174.900 0.057 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 c N -0.476 118.178 118.600 0.089 0.000 2.403 2 c HA -0.093 4.477 4.570 0.000 0.000 0.277 2 c C 2.768 176.912 174.090 0.090 0.000 1.248 2 c CA 2.073 58.461 56.329 0.097 0.000 1.762 2 c CB -1.508 41.089 42.510 0.144 0.000 2.014 2 c HN 0.613 nan 8.230 nan 0.000 0.486 3 c N 1.442 120.094 118.600 0.087 0.000 2.562 3 c HA 0.093 4.663 4.570 0.000 0.000 0.266 3 c C 2.610 176.716 174.090 0.026 0.000 1.382 3 c CA 1.035 57.395 56.329 0.051 0.000 1.742 3 c CB -1.524 40.990 42.510 0.006 0.000 1.812 3 c HN 0.873 nan 8.230 nan 0.000 0.559 4 S N -0.585 115.130 115.700 0.025 0.000 2.556 4 S HA 0.243 4.713 4.470 0.000 0.000 0.216 4 S C -0.050 174.561 174.600 0.017 0.000 0.970 4 S CA -0.063 58.147 58.200 0.016 0.000 0.912 4 S CB -0.185 63.022 63.200 0.012 0.000 0.790 4 S HN 0.418 nan 8.310 nan 0.000 0.504 5 L N 2.467 123.704 121.223 0.024 0.000 2.280 5 L HA 0.534 4.874 4.340 0.000 0.000 0.287 5 L C -2.198 174.685 176.870 0.022 0.000 1.023 5 L CA -2.192 52.660 54.840 0.021 0.000 0.819 5 L CB 1.621 43.693 42.059 0.022 0.000 1.212 5 L HN -0.143 nan 8.230 nan 0.000 0.420 6 P HA -0.060 nan 4.420 nan 0.000 0.215 6 P C -1.581 175.730 177.300 0.018 0.000 1.157 6 P CA 1.359 64.468 63.100 0.016 0.000 0.868 6 P CB -0.723 30.984 31.700 0.011 0.000 0.788 7 P HA -0.105 nan 4.420 nan 0.000 0.218 7 P C 1.690 179.002 177.300 0.019 0.000 1.149 7 P CA 1.079 64.188 63.100 0.015 0.000 0.817 7 P CB -0.547 31.159 31.700 0.011 0.000 0.785 8 c N -0.190 118.425 118.600 0.025 0.000 2.475 8 c HA 0.231 4.801 4.570 0.000 0.000 0.279 8 c C 3.003 177.125 174.090 0.053 0.000 1.322 8 c CA 1.091 57.440 56.329 0.033 0.000 1.734 8 c CB -1.679 40.852 42.510 0.036 0.000 2.005 8 c HN 0.234 nan 8.230 nan 0.000 0.495 9 A N 0.172 123.023 122.820 0.053 0.000 1.969 9 A HA -0.021 4.299 4.320 0.000 0.000 0.218 9 A C 2.187 179.801 177.584 0.049 0.000 1.169 9 A CA 1.297 53.371 52.037 0.062 0.000 0.635 9 A CB -0.695 18.329 19.000 0.041 0.000 0.810 9 A HN 0.577 nan 8.150 nan 0.000 0.445 10 L N 0.337 121.581 121.223 0.034 0.000 2.083 10 L HA -0.133 4.207 4.340 0.000 0.000 0.209 10 L C 1.339 178.225 176.870 0.027 0.000 1.083 10 L CA 1.889 56.745 54.840 0.026 0.000 0.752 10 L CB -1.047 41.022 42.059 0.018 0.000 0.899 10 L HN 0.417 nan 8.230 nan 0.000 0.433 11 N N 0.474 119.191 118.700 0.027 0.000 2.463 11 N HA -0.019 4.721 4.740 0.000 0.000 0.181 11 N C 0.018 175.545 175.510 0.028 0.000 1.078 11 N CA 0.357 53.419 53.050 0.020 0.000 0.902 11 N CB 0.238 38.731 38.487 0.010 0.000 0.970 11 N HN 0.472 nan 8.380 nan 0.000 0.451 12 N N 0.618 119.352 118.700 0.056 0.000 2.672 12 N HA 0.143 4.883 4.740 0.000 0.000 0.295 12 N C -2.072 173.519 175.510 0.135 0.000 1.924 12 N CA -0.839 52.269 53.050 0.096 0.000 0.851 12 N CB 1.761 40.316 38.487 0.113 0.000 1.281 12 N HN 0.105 nan 8.380 nan 0.000 0.494 13 P HA -0.130 nan 4.420 nan 0.000 0.214 13 P C 1.310 178.646 177.300 0.060 0.000 1.162 13 P CA 1.250 64.386 63.100 0.060 0.000 0.879 13 P CB 0.651 32.374 31.700 0.037 0.000 0.786 14 K N -1.263 119.178 120.400 0.068 0.000 2.057 14 K HA -0.181 4.139 4.320 0.000 0.000 0.207 14 K C 2.439 179.083 176.600 0.073 0.000 1.049 14 K CA 1.254 57.575 56.287 0.057 0.000 0.931 14 K CB -0.835 31.698 32.500 0.054 0.000 0.714 14 K HN 0.065 nan 8.250 nan 0.000 0.440 15 Y N 1.083 121.383 120.300 -0.000 0.000 2.165 15 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 15 Y C 1.001 176.901 175.900 -0.000 0.000 1.155 15 Y CA 0.599 58.699 58.100 -0.000 0.000 1.164 15 Y CB -0.178 38.282 38.460 -0.000 0.000 0.978 15 Y HN 0.014 nan 8.280 nan 0.000 0.513 16 c N 0.000 118.551 118.600 -0.081 0.000 2.653 16 c HA 0.000 4.570 4.570 0.000 0.000 0.325 16 c CA 0.000 56.233 56.329 -0.161 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568