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 2ws7_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.836 174.900 -0.106 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 2 I N 2.790 123.171 120.570 -0.316 0.000 2.113 2 I HA -0.281 3.890 4.170 0.003 0.000 0.242 2 I C 2.666 178.649 176.117 -0.224 0.000 1.057 2 I CA 2.884 63.861 61.300 -0.538 0.000 1.314 2 I CB 0.005 37.463 38.000 -0.903 0.000 1.022 2 I HN 0.498 nan 8.210 nan 0.000 0.408 3 V N 0.130 119.943 119.914 -0.167 0.000 2.218 3 V HA -0.357 3.765 4.120 0.003 0.000 0.251 3 V C 2.421 178.483 176.094 -0.053 0.000 1.057 3 V CA 2.403 64.647 62.300 -0.092 0.000 1.022 3 V CB -1.714 30.065 31.823 -0.073 0.000 0.645 3 V HN 0.454 nan 8.190 nan 0.000 0.451 4 E N 0.059 120.236 120.200 -0.038 0.000 2.097 4 E HA -0.255 4.096 4.350 0.003 0.000 0.196 4 E C 2.176 178.775 176.600 -0.002 0.000 1.000 4 E CA 1.852 58.243 56.400 -0.014 0.000 0.804 4 E CB -0.527 29.170 29.700 -0.005 0.000 0.740 4 E HN 0.711 nan 8.360 nan 0.000 0.454 5 Q N -0.768 119.034 119.800 0.003 0.000 2.046 5 Q HA -0.029 4.313 4.340 0.003 0.000 0.200 5 Q C 1.614 177.632 176.000 0.031 0.000 0.975 5 Q CA 1.482 57.306 55.803 0.036 0.000 0.836 5 Q CB -0.142 28.648 28.738 0.088 0.000 0.896 5 Q HN 0.374 nan 8.270 nan 0.000 0.428 6 c N -1.293 117.313 118.600 0.011 0.000 2.791 6 c HA 0.261 4.833 4.570 0.003 0.000 0.270 6 c C 1.699 175.789 174.090 -0.000 0.000 1.257 6 c CA -0.590 55.747 56.329 0.013 0.000 1.699 6 c CB -0.810 41.706 42.510 0.010 0.000 1.904 6 c HN 0.525 nan 8.230 nan 0.000 0.603 7 C N 0.873 120.168 119.300 -0.007 0.000 2.791 7 C HA 0.069 4.531 4.460 0.003 0.000 0.270 7 C C 2.361 177.350 174.990 -0.001 0.000 1.257 7 C CA 0.517 59.531 59.018 -0.007 0.000 1.699 7 C CB -1.555 26.177 27.740 -0.014 0.000 1.904 7 C HN 0.700 nan 8.230 nan 0.000 0.603 8 T N -0.476 114.081 114.554 0.004 0.000 2.925 8 T HA 0.063 4.414 4.350 0.003 0.000 0.245 8 T C 0.765 175.471 174.700 0.010 0.000 1.025 8 T CA 0.975 63.079 62.100 0.007 0.000 1.149 8 T CB 0.122 68.997 68.868 0.011 0.000 0.866 8 T HN 0.359 nan 8.240 nan 0.000 0.437 9 S N -0.103 115.606 115.700 0.015 0.000 2.570 9 S HA 0.602 5.073 4.470 0.003 0.000 0.286 9 S C -0.633 173.978 174.600 0.019 0.000 1.099 9 S CA -0.818 57.392 58.200 0.016 0.000 0.913 9 S CB 1.514 64.726 63.200 0.020 0.000 1.085 9 S HN 0.276 nan 8.310 nan 0.000 0.480 10 I N 1.584 122.164 120.570 0.018 0.000 2.598 10 I HA 0.105 4.277 4.170 0.003 0.000 0.284 10 I C 0.054 176.188 176.117 0.028 0.000 1.140 10 I CA -0.127 61.184 61.300 0.018 0.000 1.420 10 I CB -0.135 37.873 38.000 0.013 0.000 1.387 10 I HN 0.406 nan 8.210 nan 0.000 0.553 11 c N 5.308 123.928 118.600 0.034 0.000 2.463 11 c HA 0.326 4.898 4.570 0.003 0.000 0.380 11 c C 1.062 175.177 174.090 0.040 0.000 1.264 11 c CA -0.566 55.794 56.329 0.051 0.000 2.161 11 c CB 0.516 43.071 42.510 0.075 0.000 2.515 11 c HN 0.913 nan 8.230 nan 0.000 0.565 12 S N 3.118 118.851 115.700 0.054 0.000 2.603 12 S HA 0.231 4.702 4.470 0.003 0.000 0.268 12 S C 0.818 175.418 174.600 0.001 0.000 1.317 12 S CA -0.505 57.719 58.200 0.040 0.000 1.012 12 S CB 0.439 63.706 63.200 0.111 0.000 0.926 12 S HN 0.486 nan 8.310 nan 0.000 0.539 13 L N 1.239 122.396 121.223 -0.111 0.000 2.353 13 L HA 0.006 4.348 4.340 0.003 0.000 0.220 13 L C 1.827 178.574 176.870 -0.205 0.000 1.133 13 L CA 1.459 56.186 54.840 -0.188 0.000 0.798 13 L CB -1.987 39.892 42.059 -0.302 0.000 0.922 13 L HN 0.761 nan 8.230 nan 0.000 0.445 14 Y N -0.369 119.939 120.300 0.014 0.000 2.269 14 Y HA -0.098 4.453 4.550 0.002 0.000 0.294 14 Y C 2.591 178.486 175.900 -0.008 0.000 1.120 14 Y CA 0.541 58.642 58.100 0.001 0.000 1.159 14 Y CB -0.569 37.888 38.460 -0.005 0.000 1.024 14 Y HN 0.257 nan 8.280 nan 0.000 0.532 15 Q N 0.289 120.179 119.800 0.149 0.000 2.077 15 Q HA -0.211 4.130 4.340 0.003 0.000 0.206 15 Q C 2.265 178.310 176.000 0.074 0.000 0.989 15 Q CA 1.839 57.688 55.803 0.078 0.000 0.853 15 Q CB -0.752 28.047 28.738 0.101 0.000 0.907 15 Q HN 0.497 nan 8.270 nan 0.000 0.418 16 L N 0.875 122.173 121.223 0.125 0.000 2.081 16 L HA -0.216 4.125 4.340 0.003 0.000 0.212 16 L C 2.642 179.595 176.870 0.138 0.000 1.080 16 L CA 1.136 56.081 54.840 0.176 0.000 0.754 16 L CB -0.590 41.522 42.059 0.087 0.000 0.893 16 L HN 0.308 nan 8.230 nan 0.000 0.433 17 E N 0.524 120.764 120.200 0.066 0.000 2.085 17 E HA -0.218 4.134 4.350 0.003 0.000 0.194 17 E C 1.863 178.472 176.600 0.015 0.000 0.994 17 E CA 1.028 57.459 56.400 0.052 0.000 0.801 17 E CB -0.147 29.597 29.700 0.073 0.000 0.743 17 E HN 0.518 nan 8.360 nan 0.000 0.453 18 N N 0.167 118.827 118.700 -0.067 0.000 2.132 18 N HA -0.219 4.522 4.740 0.003 0.000 0.191 18 N C 1.585 176.986 175.510 -0.182 0.000 1.015 18 N CA 1.254 54.195 53.050 -0.182 0.000 0.864 18 N CB -0.529 37.750 38.487 -0.346 0.000 1.006 18 N HN 0.332 nan 8.380 nan 0.000 0.430 19 Y N 0.746 121.056 120.300 0.018 0.000 2.578 19 Y HA 0.090 4.641 4.550 0.001 0.000 0.297 19 Y C 1.637 177.542 175.900 0.009 0.000 1.176 19 Y CA -0.655 57.452 58.100 0.011 0.000 1.315 19 Y CB -0.574 37.892 38.460 0.008 0.000 1.031 19 Y HN -0.020 nan 8.280 nan 0.000 0.524 20 C N 0.000 119.373 119.300 0.121 0.000 0.000 20 C HA 0.000 4.462 4.460 0.003 0.000 0.000 20 C CA 0.000 59.065 59.018 0.079 0.000 0.000 20 C CB 0.000 27.771 27.740 0.052 0.000 0.000 20 C HN 0.000 nan 8.230 nan 0.000 0.000