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 1rwe_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCHSI 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 I N 0.326 120.823 120.570 -0.122 0.000 2.493 2 I HA -0.067 4.098 4.170 -0.009 0.000 0.254 2 I C 2.292 178.245 176.117 -0.273 0.000 1.160 2 I CA 1.119 62.191 61.300 -0.381 0.000 1.445 2 I CB -0.029 37.482 38.000 -0.814 0.000 1.086 2 I HN 0.222 nan 8.210 nan 0.000 0.433 3 V N 0.922 120.701 119.914 -0.225 0.000 2.307 3 V HA -0.231 3.884 4.120 -0.009 0.000 0.245 3 V C 2.331 178.169 176.094 -0.427 0.000 1.045 3 V CA 1.822 63.962 62.300 -0.266 0.000 1.024 3 V CB -0.691 31.005 31.823 -0.212 0.000 0.651 3 V HN 0.376 nan 8.190 nan 0.000 0.449 4 E N -0.152 119.837 120.200 -0.352 0.000 2.077 4 E HA -0.187 4.158 4.350 -0.009 0.000 0.193 4 E C 2.350 178.862 176.600 -0.147 0.000 0.989 4 E CA 1.050 57.234 56.400 -0.359 0.000 0.800 4 E CB -0.289 29.399 29.700 -0.021 0.000 0.746 4 E HN 0.468 nan 8.360 nan 0.000 0.452 5 Q N -1.063 118.703 119.800 -0.056 0.000 2.123 5 Q HA -0.001 4.333 4.340 -0.009 0.000 0.199 5 Q C 1.603 177.612 176.000 0.015 0.000 0.966 5 Q CA 0.984 56.809 55.803 0.037 0.000 0.845 5 Q CB 0.075 28.901 28.738 0.146 0.000 0.907 5 Q HN 0.338 nan 8.270 nan 0.000 0.439 6 c N -1.968 116.593 118.600 -0.064 0.000 3.336 6 c HA 0.243 4.808 4.570 -0.009 0.000 0.291 6 c C 2.094 176.143 174.090 -0.068 0.000 1.363 6 c CA -0.666 55.633 56.329 -0.049 0.000 1.737 6 c CB -0.254 42.208 42.510 -0.079 0.000 2.274 6 c HN 0.474 nan 8.230 nan 0.000 0.663 7 C N -0.485 118.738 119.300 -0.130 0.000 2.820 7 C HA 0.121 4.575 4.460 -0.009 0.000 0.323 7 C C 2.324 177.330 174.990 0.027 0.000 1.279 7 C CA 0.523 59.489 59.018 -0.087 0.000 1.790 7 C CB -1.062 26.594 27.740 -0.139 0.000 2.328 7 C HN 0.648 nan 8.230 nan 0.000 0.579 8 H N 0.614 119.683 119.070 -0.002 0.000 2.482 8 H HA 0.206 4.757 4.556 -0.008 0.000 0.286 8 H C 0.712 176.045 175.328 0.008 0.000 1.017 8 H CA 0.823 56.873 56.048 0.003 0.000 1.322 8 H CB 0.117 29.883 29.762 0.007 0.000 1.426 8 H HN 0.330 nan 8.280 nan 0.000 0.546 9 S N -0.434 115.339 115.700 0.122 0.000 2.588 9 S HA 0.445 4.910 4.470 -0.009 0.000 0.275 9 S C -0.101 174.529 174.600 0.050 0.000 1.130 9 S CA -0.814 57.432 58.200 0.077 0.000 0.855 9 S CB 2.310 65.557 63.200 0.077 0.000 1.116 9 S HN 0.006 nan 8.310 nan 0.000 0.472 10 I N 1.091 121.687 120.570 0.044 0.000 2.638 10 I HA 0.266 4.431 4.170 -0.009 0.000 0.286 10 I C -0.438 175.707 176.117 0.046 0.000 1.088 10 I CA -0.180 61.141 61.300 0.036 0.000 1.397 10 I CB 0.370 38.391 38.000 0.034 0.000 1.414 10 I HN 0.420 nan 8.210 nan 0.000 0.566 11 c N 4.318 122.945 118.600 0.044 0.000 2.369 11 c HA 0.404 4.968 4.570 -0.009 0.000 0.322 11 c C 0.645 174.772 174.090 0.062 0.000 1.258 11 c CA -0.714 55.655 56.329 0.066 0.000 1.487 11 c CB 0.972 43.530 42.510 0.080 0.000 2.165 11 c HN 0.921 nan 8.230 nan 0.000 0.483 12 S N 2.740 118.493 115.700 0.088 0.000 2.617 12 S HA 0.235 4.699 4.470 -0.009 0.000 0.259 12 S C 1.116 175.743 174.600 0.045 0.000 1.301 12 S CA -0.458 57.800 58.200 0.097 0.000 0.984 12 S CB 0.279 63.599 63.200 0.199 0.000 0.954 12 S HN 0.841 nan 8.310 nan 0.000 0.572 13 L N 0.105 121.289 121.223 -0.065 0.000 2.127 13 L HA -0.082 4.253 4.340 -0.009 0.000 0.211 13 L C 1.994 178.724 176.870 -0.233 0.000 1.089 13 L CA 1.528 56.242 54.840 -0.210 0.000 0.757 13 L CB -0.569 41.256 42.059 -0.390 0.000 0.899 13 L HN 0.793 nan 8.230 nan 0.000 0.434 14 Y N 0.244 120.558 120.300 0.023 0.000 2.242 14 Y HA -0.188 4.359 4.550 -0.004 0.000 0.291 14 Y C 2.738 178.649 175.900 0.019 0.000 1.137 14 Y CA 1.626 59.736 58.100 0.016 0.000 1.181 14 Y CB -0.544 37.922 38.460 0.010 0.000 0.989 14 Y HN 0.300 nan 8.280 nan 0.000 0.527 15 Q N -0.191 119.712 119.800 0.172 0.000 2.123 15 Q HA -0.098 4.237 4.340 -0.009 0.000 0.199 15 Q C 2.179 178.261 176.000 0.137 0.000 0.966 15 Q CA 1.108 56.985 55.803 0.124 0.000 0.845 15 Q CB -0.203 28.610 28.738 0.125 0.000 0.907 15 Q HN 0.499 nan 8.270 nan 0.000 0.439 16 L N 0.610 121.913 121.223 0.134 0.000 2.141 16 L HA -0.179 4.155 4.340 -0.009 0.000 0.209 16 L C 2.353 179.322 176.870 0.164 0.000 1.094 16 L CA 1.026 55.979 54.840 0.188 0.000 0.763 16 L CB -0.310 41.794 42.059 0.075 0.000 0.908 16 L HN 0.305 nan 8.230 nan 0.000 0.437 17 E N 0.404 120.642 120.200 0.062 0.000 2.267 17 E HA -0.225 4.119 4.350 -0.009 0.000 0.197 17 E C 1.652 178.252 176.600 0.001 0.000 0.998 17 E CA 0.786 57.204 56.400 0.029 0.000 0.830 17 E CB 0.124 29.830 29.700 0.011 0.000 0.751 17 E HN 0.463 nan 8.360 nan 0.000 0.491 18 N N -0.241 118.423 118.700 -0.060 0.000 2.443 18 N HA -0.156 4.579 4.740 -0.009 0.000 0.184 18 N C 0.446 175.740 175.510 -0.361 0.000 1.037 18 N CA 0.928 53.837 53.050 -0.235 0.000 0.896 18 N CB -0.064 38.203 38.487 -0.366 0.000 0.959 18 N HN 0.381 nan 8.380 nan 0.000 0.442 19 Y N -0.248 120.051 120.300 -0.002 0.000 2.457 19 Y HA 0.221 4.768 4.550 -0.006 0.000 0.263 19 Y C 1.006 176.902 175.900 -0.008 0.000 1.164 19 Y CA -0.705 57.391 58.100 -0.007 0.000 1.274 19 Y CB -0.010 38.443 38.460 -0.011 0.000 1.097 19 Y HN -0.095 nan 8.280 nan 0.000 0.523 20 C N 0.944 120.294 119.300 0.084 0.000 2.520 20 C HA 0.138 4.593 4.460 -0.009 0.000 0.376 20 C C 1.055 176.062 174.990 0.028 0.000 1.268 20 C CA -0.917 58.132 59.018 0.052 0.000 2.414 20 C CB -0.135 27.622 27.740 0.028 0.000 2.521 20 C HN 0.489 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667