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 2nud_1_C DATA FIRST_RESID 150 DATA SEQUENCE KFGDWDENNP SSADGYTHIF NKV 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 150 K HA 0.000 nan 4.320 nan 0.000 0.191 150 K C 0.000 176.504 176.600 -0.160 0.000 0.988 150 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 150 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 151 F N -0.721 119.288 119.950 0.099 0.000 2.717 151 F HA 0.170 4.713 4.527 0.027 0.000 0.297 151 F C 1.683 177.636 175.800 0.255 0.000 1.113 151 F CA -0.038 58.052 58.000 0.150 0.000 1.319 151 F CB 1.514 40.573 39.000 0.099 0.000 1.097 151 F HN 0.612 nan 8.300 nan 0.000 0.595 152 G N -1.415 107.559 108.800 0.290 0.000 4.008 152 G HA2 0.037 4.012 3.960 0.024 0.000 0.278 152 G HA3 0.037 4.012 3.960 0.024 0.000 0.278 152 G C 0.275 174.963 174.900 -0.353 0.000 1.021 152 G CA -0.166 44.965 45.100 0.050 0.000 0.833 152 G HN 0.024 nan 8.290 nan 0.000 0.454 153 D N 0.876 121.184 120.400 -0.154 0.000 2.328 153 D HA -0.003 4.651 4.640 0.024 0.000 0.221 153 D C 2.001 178.200 176.300 -0.168 0.000 1.072 153 D CA -0.312 53.577 54.000 -0.186 0.000 0.850 153 D CB -0.068 40.690 40.800 -0.069 0.000 0.922 153 D HN 0.726 nan 8.370 nan 0.000 0.516 154 W N 2.155 123.466 121.300 0.017 0.000 2.425 154 W HA -0.081 4.592 4.660 0.021 0.000 0.277 154 W C 0.169 176.693 176.519 0.008 0.000 1.231 154 W CA 0.396 57.748 57.345 0.012 0.000 1.248 154 W CB -0.615 28.857 29.460 0.020 0.000 1.117 154 W HN -0.058 nan 8.180 nan 0.000 0.568 155 D N 1.104 121.142 120.400 -0.604 0.000 3.139 155 D HA 0.057 4.711 4.640 0.024 0.000 0.268 155 D C -0.422 175.721 176.300 -0.263 0.000 1.322 155 D CA -0.231 53.526 54.000 -0.405 0.000 0.940 155 D CB -0.466 39.843 40.800 -0.817 0.000 1.050 155 D HN 0.236 nan 8.370 nan 0.000 0.503 156 E N 1.348 121.469 120.200 -0.132 0.000 2.324 156 E HA -0.020 4.345 4.350 0.024 0.000 0.271 156 E C 0.035 176.600 176.600 -0.059 0.000 1.028 156 E CA -0.276 56.069 56.400 -0.092 0.000 0.890 156 E CB 0.163 29.835 29.700 -0.047 0.000 1.004 156 E HN 0.132 nan 8.360 nan 0.000 0.431 157 N N 2.776 121.440 118.700 -0.060 0.000 2.714 157 N HA -0.267 4.488 4.740 0.024 0.000 0.252 157 N C -1.151 174.342 175.510 -0.029 0.000 1.014 157 N CA 0.842 53.869 53.050 -0.037 0.000 0.735 157 N CB -1.277 37.198 38.487 -0.021 0.000 0.924 157 N HN 0.508 nan 8.380 nan 0.000 0.540 158 N N 1.412 120.086 118.700 -0.045 0.000 2.414 158 N HA 0.227 4.981 4.740 0.024 0.000 0.256 158 N C -0.925 174.576 175.510 -0.016 0.000 1.029 158 N CA -1.798 51.238 53.050 -0.023 0.000 0.948 158 N CB 0.953 39.420 38.487 -0.033 0.000 1.102 158 N HN 0.024 nan 8.380 nan 0.000 0.496 159 P HA -0.079 nan 4.420 nan 0.000 0.225 159 P C 0.115 177.421 177.300 0.009 0.000 1.148 159 P CA 0.855 63.957 63.100 0.004 0.000 0.779 159 P CB 0.209 31.915 31.700 0.009 0.000 0.780 160 S N -2.535 113.172 115.700 0.012 0.000 2.554 160 S HA 0.179 4.663 4.470 0.024 0.000 0.226 160 S C 0.822 175.429 174.600 0.012 0.000 0.980 160 S CA -0.469 57.742 58.200 0.018 0.000 0.939 160 S CB -0.651 62.566 63.200 0.028 0.000 0.832 160 S HN -0.091 nan 8.310 nan 0.000 0.486 161 S N 2.458 118.153 115.700 -0.008 0.000 2.542 161 S HA 0.387 4.872 4.470 0.024 0.000 0.287 161 S C 0.739 175.326 174.600 -0.023 0.000 1.315 161 S CA 0.201 58.381 58.200 -0.034 0.000 1.037 161 S CB 0.134 63.292 63.200 -0.070 0.000 0.822 161 S HN 0.821 nan 8.310 nan 0.000 0.513 162 A N 2.590 125.389 122.820 -0.034 0.000 2.371 162 A HA 0.364 4.699 4.320 0.024 0.000 0.257 162 A C 0.005 177.556 177.584 -0.055 0.000 1.089 162 A CA -0.682 51.313 52.037 -0.070 0.000 0.794 162 A CB 0.202 19.151 19.000 -0.085 0.000 1.029 162 A HN 0.744 nan 8.150 nan 0.000 0.488 163 D N 1.304 121.661 120.400 -0.071 0.000 2.304 163 D HA 0.305 4.960 4.640 0.024 0.000 0.250 163 D C 0.760 177.111 176.300 0.085 0.000 1.107 163 D CA 0.477 54.519 54.000 0.069 0.000 0.885 163 D CB 1.198 42.137 40.800 0.231 0.000 1.192 163 D HN 0.635 nan 8.370 nan 0.000 0.436 164 G N 2.331 111.237 108.800 0.177 0.000 3.003 164 G HA2 0.301 4.276 3.960 0.024 0.000 0.266 164 G HA3 0.301 4.276 3.960 0.024 0.000 0.266 164 G C -0.493 174.598 174.900 0.319 0.000 0.755 164 G CA 0.295 45.504 45.100 0.182 0.000 2.061 164 G HN 0.477 nan 8.290 nan 0.000 0.599 165 Y N -2.766 117.654 120.300 0.199 0.000 2.741 165 Y HA 0.541 5.104 4.550 0.022 0.000 0.339 165 Y C -0.242 175.775 175.900 0.196 0.000 1.226 165 Y CA -1.567 56.607 58.100 0.123 0.000 1.072 165 Y CB 0.245 38.712 38.460 0.012 0.000 1.331 165 Y HN -0.021 nan 8.280 nan 0.000 0.453 166 T N 2.668 117.373 114.554 0.252 0.000 2.799 166 T HA 0.269 4.634 4.350 0.024 0.000 0.296 166 T C -0.941 173.757 174.700 -0.003 0.000 0.947 166 T CA 0.299 62.489 62.100 0.151 0.000 1.141 166 T CB -0.549 68.390 68.868 0.118 0.000 0.891 166 T HN 0.545 nan 8.240 nan 0.000 0.533 167 H N 1.502 120.505 119.070 -0.113 0.000 2.573 167 H HA 0.641 5.208 4.556 0.019 0.000 0.351 167 H C -0.427 174.699 175.328 -0.337 0.000 1.163 167 H CA -0.972 54.910 56.048 -0.276 0.000 1.205 167 H CB 0.840 30.382 29.762 -0.366 0.000 1.605 167 H HN 0.353 nan 8.280 nan 0.000 0.525 168 I N 2.353 122.648 120.570 -0.458 0.000 2.530 168 I HA 0.369 4.554 4.170 0.024 0.000 0.297 168 I C -1.014 174.679 176.117 -0.707 0.000 1.011 168 I CA -0.528 60.555 61.300 -0.362 0.000 1.107 168 I CB 0.757 38.666 38.000 -0.152 0.000 1.285 168 I HN 0.399 nan 8.210 nan 0.000 0.436 169 F N 2.950 122.924 119.950 0.041 0.000 2.626 169 F HA 0.464 4.996 4.527 0.008 0.000 0.311 169 F C 0.181 175.994 175.800 0.021 0.000 1.088 169 F CA -1.130 56.888 58.000 0.031 0.000 0.949 169 F CB 0.956 39.970 39.000 0.023 0.000 1.322 169 F HN 0.246 nan 8.300 nan 0.000 0.461 170 N N 1.653 120.481 118.700 0.214 0.000 2.492 170 N HA 0.087 4.841 4.740 0.024 0.000 0.262 170 N C -0.455 175.121 175.510 0.112 0.000 1.202 170 N CA -0.157 52.967 53.050 0.123 0.000 0.926 170 N CB 0.760 39.300 38.487 0.089 0.000 1.078 170 N HN 0.509 nan 8.380 nan 0.000 0.454 171 K N 1.181 121.627 120.400 0.077 0.000 2.451 171 K HA 0.106 4.441 4.320 0.024 0.000 0.280 171 K C 0.186 176.808 176.600 0.036 0.000 1.020 171 K CA -0.233 56.086 56.287 0.053 0.000 1.008 171 K CB 0.599 33.123 32.500 0.039 0.000 0.917 171 K HN 0.217 nan 8.250 nan 0.000 0.478 172 V N 0.000 119.927 119.914 0.021 0.000 2.409 172 V HA 0.000 4.135 4.120 0.024 0.000 0.244 172 V CA 0.000 62.305 62.300 0.009 0.000 1.235 172 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556