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 1bph_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV cSLYQLENYC N 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 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 2 I N 0.350 120.850 120.570 -0.118 0.000 2.454 2 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 2 I C 2.395 178.441 176.117 -0.118 0.000 1.156 2 I CA 1.123 62.281 61.300 -0.236 0.000 1.433 2 I CB -0.032 37.502 38.000 -0.775 0.000 1.082 2 I HN 0.232 nan 8.210 nan 0.000 0.432 3 V N 1.108 120.968 119.914 -0.089 0.000 2.295 3 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 3 V C 2.328 178.409 176.094 -0.023 0.000 1.049 3 V CA 2.007 64.275 62.300 -0.054 0.000 1.024 3 V CB -0.720 31.076 31.823 -0.046 0.000 0.648 3 V HN 0.421 nan 8.190 nan 0.000 0.447 4 E N -0.160 120.035 120.200 -0.008 0.000 2.077 4 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 4 E C 2.293 178.904 176.600 0.018 0.000 0.989 4 E CA 1.069 57.474 56.400 0.008 0.000 0.800 4 E CB -0.331 29.380 29.700 0.019 0.000 0.746 4 E HN 0.476 nan 8.360 nan 0.000 0.452 5 Q N -1.048 118.771 119.800 0.030 0.000 2.187 5 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 5 Q C 1.730 177.753 176.000 0.039 0.000 0.957 5 Q CA 0.809 56.642 55.803 0.050 0.000 0.857 5 Q CB -0.003 28.795 28.738 0.099 0.000 0.929 5 Q HN 0.321 nan 8.270 nan 0.000 0.453 6 c N -1.792 116.818 118.600 0.016 0.000 3.364 6 c HA 0.218 4.788 4.570 -0.000 0.000 0.340 6 c C 2.439 176.527 174.090 -0.003 0.000 1.336 6 c CA -0.476 55.859 56.329 0.010 0.000 1.778 6 c CB -0.326 42.183 42.510 -0.003 0.000 2.398 6 c HN 0.635 nan 8.230 nan 0.000 0.667 7 C N 0.633 119.926 119.300 -0.010 0.000 2.519 7 C HA 0.430 4.890 4.460 -0.000 0.000 0.297 7 C C 2.962 177.949 174.990 -0.004 0.000 1.414 7 C CA 1.222 60.233 59.018 -0.012 0.000 1.893 7 C CB -1.154 26.574 27.740 -0.021 0.000 2.134 7 C HN 0.503 nan 8.230 nan 0.000 0.580 8 A N 0.916 123.734 122.820 -0.003 0.000 1.969 8 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 8 A C 1.258 178.845 177.584 0.005 0.000 1.169 8 A CA 1.776 53.813 52.037 0.001 0.000 0.635 8 A CB -0.564 18.437 19.000 0.001 0.000 0.810 8 A HN 0.860 nan 8.150 nan 0.000 0.445 9 S N -2.348 113.357 115.700 0.009 0.000 2.745 9 S HA 0.622 5.092 4.470 -0.000 0.000 0.306 9 S C -0.511 174.098 174.600 0.014 0.000 1.137 9 S CA -0.732 57.475 58.200 0.012 0.000 0.900 9 S CB 1.199 64.407 63.200 0.014 0.000 1.176 9 S HN 0.184 nan 8.310 nan 0.000 0.520 10 V N 1.118 121.041 119.914 0.015 0.000 2.555 10 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 10 V C 0.962 177.073 176.094 0.029 0.000 1.044 10 V CA -0.716 61.595 62.300 0.018 0.000 1.026 10 V CB 0.417 32.249 31.823 0.015 0.000 0.981 10 V HN 1.064 nan 8.190 nan 0.000 0.480 11 c N 4.879 123.498 118.600 0.032 0.000 2.633 11 c HA 0.631 5.201 4.570 -0.000 0.000 0.345 11 c C 0.905 175.030 174.090 0.057 0.000 1.384 11 c CA 0.281 56.639 56.329 0.048 0.000 2.418 11 c CB 0.701 43.233 42.510 0.037 0.000 2.425 11 c HN 1.146 nan 8.230 nan 0.000 0.705 12 S N 1.493 117.243 115.700 0.084 0.000 2.618 12 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 12 S C 0.033 174.701 174.600 0.112 0.000 1.138 12 S CA -0.594 57.663 58.200 0.095 0.000 0.844 12 S CB 1.203 64.467 63.200 0.106 0.000 1.127 12 S HN 0.839 nan 8.310 nan 0.000 0.474 13 L N 1.306 122.591 121.223 0.103 0.000 2.046 13 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 13 L C 2.067 178.998 176.870 0.101 0.000 1.077 13 L CA 2.008 56.900 54.840 0.087 0.000 0.747 13 L CB -1.305 40.794 42.059 0.067 0.000 0.896 13 L HN 0.911 nan 8.230 nan 0.000 0.432 14 Y N 0.038 120.352 120.300 0.023 0.000 2.081 14 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 14 Y C 2.568 178.482 175.900 0.024 0.000 1.163 14 Y CA 2.293 60.402 58.100 0.015 0.000 1.135 14 Y CB -0.260 38.205 38.460 0.009 0.000 0.970 14 Y HN 0.320 nan 8.280 nan 0.000 0.498 15 Q N 0.159 120.123 119.800 0.274 0.000 2.050 15 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 15 Q C 2.535 178.650 176.000 0.191 0.000 0.980 15 Q CA 1.788 57.727 55.803 0.226 0.000 0.840 15 Q CB -0.678 28.213 28.738 0.255 0.000 0.898 15 Q HN 0.562 nan 8.270 nan 0.000 0.424 16 L N 0.748 122.067 121.223 0.160 0.000 2.046 16 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 16 L C 2.240 179.178 176.870 0.114 0.000 1.077 16 L CA 1.159 56.103 54.840 0.173 0.000 0.747 16 L CB -0.352 41.763 42.059 0.092 0.000 0.896 16 L HN 0.279 nan 8.230 nan 0.000 0.432 17 E N -0.181 120.012 120.200 -0.013 0.000 2.333 17 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 17 E C 1.595 178.092 176.600 -0.172 0.000 1.007 17 E CA 0.371 56.719 56.400 -0.087 0.000 0.845 17 E CB 0.009 29.630 29.700 -0.133 0.000 0.766 17 E HN 0.437 nan 8.360 nan 0.000 0.507 18 N N -0.223 118.315 118.700 -0.269 0.000 2.381 18 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 18 N C 0.583 175.765 175.510 -0.546 0.000 1.025 18 N CA 0.954 53.723 53.050 -0.469 0.000 0.888 18 N CB 0.046 38.169 38.487 -0.607 0.000 0.965 18 N HN 0.318 nan 8.380 nan 0.000 0.438 19 Y N -0.768 119.495 120.300 -0.061 0.000 2.458 19 Y HA 0.290 4.840 4.550 -0.000 0.000 0.256 19 Y C 0.751 176.630 175.900 -0.034 0.000 1.159 19 Y CA -0.795 57.283 58.100 -0.037 0.000 1.261 19 Y CB -0.080 38.366 38.460 -0.023 0.000 1.119 19 Y HN -0.133 nan 8.280 nan 0.000 0.524 20 C N 1.415 120.737 119.300 0.037 0.000 2.605 20 C HA 0.165 4.625 4.460 -0.000 0.000 0.404 20 C C 0.897 175.885 174.990 -0.004 0.000 1.284 20 C CA -0.782 58.245 59.018 0.017 0.000 2.199 20 C CB -0.401 27.334 27.740 -0.008 0.000 2.647 20 C HN 0.499 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667