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 2dyf_1_A DATA FIRST_RESID 10 DATA SEQUENCE GSWTEHKSPD GRTYYYNTET KQSTWEKPDD 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 4.051 3.960 0.151 0.000 0.244 10 G C 0.000 175.008 174.900 0.180 0.000 0.946 10 G CA 0.000 45.210 45.100 0.183 0.000 0.502 11 S N 1.241 117.095 115.700 0.257 0.000 3.051 11 S HA 0.156 4.690 4.470 0.108 0.000 0.250 11 S C -0.778 173.882 174.600 0.099 0.000 0.906 11 S CA 0.263 58.531 58.200 0.113 0.000 1.234 11 S CB 0.642 63.844 63.200 0.004 0.000 1.175 11 S HN 0.120 8.728 8.310 0.497 0.000 0.635 12 W N -0.443 120.900 121.300 0.070 0.000 2.089 12 W HA 0.327 5.174 4.660 0.143 -0.102 0.362 12 W C 0.289 176.893 176.519 0.143 0.000 1.362 12 W CA -0.307 57.114 57.345 0.126 0.000 1.460 12 W CB 1.171 30.706 29.460 0.124 0.000 1.204 12 W HN -0.499 8.059 8.180 0.630 0.000 0.657 13 T N -2.069 112.741 114.554 0.427 0.000 2.949 13 T HA 0.132 4.532 4.350 0.083 0.000 0.300 13 T C -1.384 173.272 174.700 -0.073 0.000 0.988 13 T CA -1.671 60.504 62.100 0.125 0.000 0.993 13 T CB 2.501 71.385 68.868 0.028 0.000 0.984 13 T HN 0.219 8.782 8.240 0.571 0.020 0.442 14 E N 7.441 127.488 120.200 -0.256 0.000 2.220 14 E HA -0.166 3.576 4.350 -1.015 0.000 0.272 14 E C -1.373 174.809 176.600 -0.696 0.000 1.099 14 E CA 0.101 56.099 56.400 -0.670 0.000 0.907 14 E CB 0.002 29.333 29.700 -0.615 0.000 1.022 14 E HN 0.436 8.724 8.360 -0.120 0.000 0.428 15 H N 6.927 125.615 119.070 -0.638 0.000 2.713 15 H HA 0.264 4.594 4.556 -0.377 0.000 0.340 15 H C -1.548 173.487 175.328 -0.488 0.000 1.271 15 H CA -1.352 54.326 56.048 -0.617 0.000 1.306 15 H CB 2.824 32.015 29.762 -0.951 0.000 1.839 15 H HN 0.679 8.421 8.280 -0.699 0.119 0.627 16 K N 0.026 120.380 120.400 -0.077 0.000 2.413 16 K HA 0.264 4.790 4.320 0.107 -0.142 0.257 16 K C -0.432 176.349 176.600 0.301 0.000 0.946 16 K CA -1.594 54.751 56.287 0.096 0.000 0.823 16 K CB 1.764 34.302 32.500 0.064 0.000 1.109 16 K HN 0.132 8.385 8.250 0.005 0.000 0.427 17 S N 6.629 122.607 115.700 0.463 0.000 2.584 17 S HA 0.222 4.982 4.470 0.484 0.000 0.270 17 S C 0.591 175.344 174.600 0.255 0.000 1.346 17 S CA -1.618 56.855 58.200 0.455 0.000 1.018 17 S CB -0.245 63.318 63.200 0.606 0.000 0.899 17 S HN -0.096 8.394 8.310 0.482 0.109 0.542 18 P HA 0.005 4.488 4.420 0.105 0.000 0.234 18 P C -0.667 176.691 177.300 0.097 0.000 1.167 18 P CA 1.283 64.453 63.100 0.117 0.000 0.763 18 P CB 0.043 31.795 31.700 0.086 0.000 0.835 19 D N -3.977 116.492 120.400 0.115 0.000 2.301 19 D HA -0.032 4.640 4.640 0.053 0.000 0.206 19 D C 0.140 176.480 176.300 0.066 0.000 0.979 19 D CA 0.299 54.342 54.000 0.072 0.000 0.874 19 D CB 0.659 41.489 40.800 0.050 0.000 0.968 19 D HN -0.072 8.315 8.370 0.166 0.083 0.510 20 G N -1.988 106.872 108.800 0.100 0.000 2.234 20 G HA2 -0.246 3.763 3.960 0.082 0.000 0.153 20 G HA3 -0.246 3.746 3.960 0.055 0.000 0.153 20 G C -0.599 174.361 174.900 0.100 0.000 1.013 20 G CA -0.392 44.758 45.100 0.082 0.000 0.712 20 G HN -0.638 7.639 8.290 0.146 0.100 0.491 21 R N -0.149 120.448 120.500 0.161 0.000 2.601 21 R HA 0.290 4.706 4.340 0.126 0.000 0.220 21 R C -0.979 175.507 176.300 0.309 0.000 1.329 21 R CA -1.629 54.594 56.100 0.205 0.000 1.043 21 R CB 1.366 31.762 30.300 0.160 0.000 1.807 21 R HN -0.139 8.246 8.270 0.193 0.000 0.537 22 T N 0.782 115.584 114.554 0.413 0.000 2.991 22 T HA 0.635 5.251 4.350 0.187 -0.154 0.303 22 T C -1.503 173.434 174.700 0.394 0.000 1.015 22 T CA -0.543 61.719 62.100 0.269 0.000 1.007 22 T CB 2.313 71.218 68.868 0.062 0.000 1.034 22 T HN 0.071 8.593 8.240 0.470 0.000 0.446 23 Y N 3.997 124.303 120.300 0.011 0.000 2.457 23 Y HA 0.628 5.300 4.550 0.044 -0.095 0.343 23 Y C -2.593 173.263 175.900 -0.073 0.000 0.994 23 Y CA -2.729 55.285 58.100 -0.144 0.000 1.031 23 Y CB 2.349 40.359 38.460 -0.749 0.000 1.246 23 Y HN 0.372 8.454 8.280 -0.149 0.109 0.449 24 Y N 1.496 121.850 120.300 0.090 0.000 2.326 24 Y HA 0.435 5.261 4.550 0.098 -0.217 0.324 24 Y C -0.895 175.303 175.900 0.496 0.000 1.291 24 Y CA -1.364 56.860 58.100 0.207 0.000 1.348 24 Y CB 2.369 40.938 38.460 0.181 0.000 1.294 24 Y HN 0.773 9.304 8.280 0.567 0.089 0.525 25 Y N 0.416 121.061 120.300 0.576 0.000 2.361 25 Y HA 0.243 5.186 4.550 0.366 -0.173 0.328 25 Y C -1.755 174.165 175.900 0.034 0.000 1.044 25 Y CA -1.492 56.817 58.100 0.349 0.000 1.085 25 Y CB 3.544 42.141 38.460 0.229 0.000 1.194 25 Y HN 0.075 8.766 8.280 0.713 0.017 0.438 26 N N 8.787 126.925 118.700 -0.937 0.000 2.416 26 N HA 0.029 3.934 4.740 -1.392 0.000 0.265 26 N C 0.177 175.374 175.510 -0.522 0.000 1.195 26 N CA 0.140 52.349 53.050 -1.402 0.000 0.943 26 N CB 0.145 37.284 38.487 -2.247 0.000 1.115 26 N HN 0.031 7.556 8.380 -1.214 0.127 0.481 27 T N 2.649 117.097 114.554 -0.177 0.000 3.169 27 T HA -0.017 4.438 4.350 0.175 0.000 0.250 27 T C 0.114 174.769 174.700 -0.074 0.000 1.111 27 T CA 0.947 63.057 62.100 0.018 0.000 1.010 27 T CB 0.068 68.974 68.868 0.064 0.000 0.984 27 T HN 0.553 8.674 8.240 -0.199 0.000 0.537 28 E N -0.711 119.372 120.200 -0.196 0.000 2.364 28 E HA 0.157 4.457 4.350 -0.083 0.000 0.203 28 E C -0.113 176.391 176.600 -0.158 0.000 0.888 28 E CA 1.208 57.523 56.400 -0.143 0.000 0.989 28 E CB 1.823 31.447 29.700 -0.127 0.000 0.985 28 E HN -0.015 8.364 8.360 -0.353 -0.230 0.499 29 T N -2.470 111.925 114.554 -0.266 0.000 3.043 29 T HA 0.052 4.316 4.350 -0.143 0.000 0.272 29 T C -0.749 173.795 174.700 -0.261 0.000 0.990 29 T CA -0.488 61.477 62.100 -0.225 0.000 0.897 29 T CB 0.827 69.565 68.868 -0.217 0.000 1.111 29 T HN -0.581 7.627 8.240 -0.408 -0.213 0.529 30 K N -0.615 119.588 120.400 -0.330 0.000 3.898 30 K HA -0.383 3.847 4.320 -0.328 -0.106 0.282 30 K C -1.310 174.944 176.600 -0.577 0.000 1.014 30 K CA 0.989 57.069 56.287 -0.346 0.000 0.848 30 K CB -2.771 29.677 32.500 -0.087 0.000 1.469 30 K HN -0.200 7.850 8.250 -0.333 0.000 0.446 31 Q N -2.011 117.207 119.800 -0.970 0.000 3.022 31 Q HA 0.259 4.338 4.340 -0.435 0.000 0.313 31 Q C -1.948 173.630 176.000 -0.702 0.000 1.018 31 Q CA -1.632 53.768 55.803 -0.673 0.000 0.799 31 Q CB 4.844 33.331 28.738 -0.417 0.000 1.498 31 Q HN -0.389 7.209 8.270 -1.229 -0.065 0.494 32 S N -1.615 114.046 115.700 -0.064 0.000 2.567 32 S HA 0.915 5.827 4.470 0.380 -0.214 0.270 32 S C -1.103 173.646 174.600 0.247 0.000 1.152 32 S CA -0.703 57.615 58.200 0.196 0.000 0.835 32 S CB 3.339 66.590 63.200 0.086 0.000 1.115 32 S HN 0.127 8.459 8.310 0.038 0.000 0.459 33 T N -0.847 113.826 114.554 0.198 0.000 2.775 33 T HA 0.289 4.622 4.350 -0.029 0.000 0.320 33 T C -1.870 172.852 174.700 0.036 0.000 1.597 33 T CA -0.615 61.513 62.100 0.047 0.000 1.022 33 T CB 1.337 70.206 68.868 0.002 0.000 1.485 33 T HN 0.314 8.742 8.240 0.313 0.000 0.494 34 W N 0.202 121.637 121.300 0.225 0.000 3.278 34 W HA 0.123 5.092 4.660 0.327 -0.113 0.308 34 W C -0.530 176.127 176.519 0.230 0.000 1.253 34 W CA -0.885 56.604 57.345 0.241 0.000 1.759 34 W CB 1.244 30.792 29.460 0.147 0.000 1.093 34 W HN 0.336 8.680 8.180 0.273 0.000 0.648 35 E N -2.787 117.591 120.200 0.296 0.000 2.281 35 E HA 0.238 4.715 4.350 0.212 0.000 0.262 35 E C -1.488 174.914 176.600 -0.329 0.000 0.933 35 E CA -2.054 54.403 56.400 0.096 0.000 0.809 35 E CB 2.126 31.825 29.700 -0.002 0.000 1.242 35 E HN -0.683 7.737 8.360 0.200 0.060 0.418 36 K N 1.116 121.206 120.400 -0.516 0.000 2.338 36 K HA 0.109 2.767 4.320 -2.769 0.000 0.290 36 K C -1.285 174.827 176.600 -0.813 0.000 1.069 36 K CA -2.534 53.059 56.287 -1.157 0.000 0.941 36 K CB 0.190 32.384 32.500 -0.509 0.000 1.023 36 K HN 0.376 8.510 8.250 -0.194 0.000 0.477 37 P HA 0.016 4.002 4.420 -0.723 0.000 0.264 37 P C -1.506 175.469 177.300 -0.541 0.000 1.537 37 P CA -0.130 62.433 63.100 -0.895 0.000 1.189 37 P CB -0.434 30.230 31.700 -1.726 0.000 1.687 38 D N 2.710 122.900 120.400 -0.351 0.000 2.643 38 D HA 0.150 4.681 4.640 -0.181 0.000 0.244 38 D C -0.274 175.942 176.300 -0.141 0.000 1.257 38 D CA -0.676 53.202 54.000 -0.204 0.000 0.831 38 D CB 0.418 41.123 40.800 -0.159 0.000 1.043 38 D HN -0.328 7.835 8.370 -0.345 0.000 0.488 39 D N 0.000 120.309 120.400 -0.151 0.000 6.856 39 D HA 0.000 4.591 4.640 -0.081 0.000 0.175 39 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 39 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 39 D HN 0.000 8.163 8.370 -0.217 0.077 0.683