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 1ccm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.668 174.700 -0.053 0.000 1.109 1 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 1 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 2 T N -0.514 113.979 114.554 -0.102 0.000 4.029 2 T HA 0.193 2.102 4.350 -4.068 0.000 0.226 2 T C 0.760 175.285 174.700 -0.293 0.000 0.838 2 T CA -0.492 61.466 62.100 -0.237 0.000 0.907 2 T CB -1.565 67.061 68.868 -0.404 0.000 1.296 2 T HN 0.698 nan 8.240 nan 0.000 0.711 3 c N 2.002 120.535 118.600 -0.111 0.000 2.648 3 c HA 0.306 2.435 4.570 -4.068 0.000 0.406 3 c C 1.124 175.292 174.090 0.129 0.000 1.406 3 c CA -1.035 55.289 56.329 -0.007 0.000 1.610 3 c CB -2.182 40.349 42.510 0.036 0.000 2.451 3 c HN 0.758 nan 8.230 nan 0.000 0.608 4 c N 7.162 125.784 118.600 0.035 0.000 2.417 4 c HA 0.427 2.556 4.570 -4.068 0.000 0.324 4 c C -0.608 173.409 174.090 -0.122 0.000 1.240 4 c CA -0.885 55.439 56.329 -0.008 0.000 1.632 4 c CB 1.812 44.252 42.510 -0.118 0.000 2.241 4 c HN 0.670 nan 8.230 nan 0.000 0.499 5 P HA -0.016 nan 4.420 nan 0.000 0.242 5 P C 0.109 177.250 177.300 -0.265 0.000 1.197 5 P CA 0.970 63.711 63.100 -0.600 0.000 0.765 5 P CB 0.236 31.269 31.700 -1.111 0.000 0.936 6 S N -1.071 114.536 115.700 -0.156 0.000 2.615 6 S HA 0.333 2.362 4.470 -4.068 0.000 0.269 6 S C 0.672 175.240 174.600 -0.054 0.000 1.161 6 S CA -0.738 57.409 58.200 -0.088 0.000 0.817 6 S CB 0.251 63.408 63.200 -0.073 0.000 1.131 6 S HN -0.169 nan 8.310 nan 0.000 0.467 7 I N 0.360 120.909 120.570 -0.035 0.000 2.614 7 I HA 0.083 1.812 4.170 -4.068 0.000 0.258 7 I C 1.841 177.955 176.117 -0.005 0.000 1.189 7 I CA 0.778 62.067 61.300 -0.019 0.000 1.462 7 I CB -1.342 36.649 38.000 -0.015 0.000 1.092 7 I HN 0.488 nan 8.210 nan 0.000 0.442 8 V N 1.375 121.286 119.914 -0.006 0.000 2.407 8 V HA 0.003 1.682 4.120 -4.068 0.000 0.245 8 V C 2.867 178.975 176.094 0.022 0.000 1.041 8 V CA 1.480 63.784 62.300 0.007 0.000 1.040 8 V CB -1.289 30.534 31.823 -0.000 0.000 0.671 8 V HN 0.549 nan 8.190 nan 0.000 0.455 9 A N 0.451 123.278 122.820 0.011 0.000 1.969 9 A HA -0.190 1.690 4.320 -4.068 0.000 0.218 9 A C 2.310 179.948 177.584 0.091 0.000 1.169 9 A CA 1.870 53.932 52.037 0.041 0.000 0.635 9 A CB -0.444 18.555 19.000 -0.001 0.000 0.810 9 A HN 0.421 nan 8.150 nan 0.000 0.445 10 R N 0.969 121.491 120.500 0.036 0.000 2.073 10 R HA -0.096 1.804 4.340 -4.068 0.000 0.229 10 R C 2.483 178.844 176.300 0.102 0.000 1.120 10 R CA 2.136 58.258 56.100 0.037 0.000 0.967 10 R CB -0.743 29.529 30.300 -0.046 0.000 0.862 10 R HN 0.599 nan 8.270 nan 0.000 0.436 11 S N 0.326 116.066 115.700 0.067 0.000 2.359 11 S HA -0.128 1.902 4.470 -4.068 0.000 0.224 11 S C 1.630 176.283 174.600 0.087 0.000 1.035 11 S CA 1.345 59.584 58.200 0.066 0.000 1.018 11 S CB -0.589 62.634 63.200 0.038 0.000 0.876 11 S HN 0.342 nan 8.310 nan 0.000 0.448 12 N N 1.191 119.947 118.700 0.092 0.000 2.166 12 N HA 0.012 2.311 4.740 -4.068 0.000 0.186 12 N C 1.288 176.878 175.510 0.134 0.000 1.019 12 N CA 1.191 54.297 53.050 0.093 0.000 0.856 12 N CB -0.844 37.691 38.487 0.080 0.000 0.993 12 N HN 0.527 nan 8.380 nan 0.000 0.426 13 F N 1.845 121.807 119.950 0.020 0.000 2.102 13 F HA -0.141 4.420 4.527 0.055 0.000 0.298 13 F C 1.622 177.427 175.800 0.008 0.000 1.105 13 F CA 1.504 59.517 58.000 0.022 0.000 1.239 13 F CB -0.340 38.677 39.000 0.028 0.000 0.991 13 F HN 0.067 nan 8.300 nan 0.000 0.474 14 N N -0.598 118.285 118.700 0.305 0.000 2.331 14 N HA -0.113 2.186 4.740 -4.068 0.000 0.180 14 N C 1.706 177.254 175.510 0.063 0.000 1.019 14 N CA 1.104 54.261 53.050 0.178 0.000 0.881 14 N CB -0.128 38.446 38.487 0.145 0.000 0.972 14 N HN 0.138 nan 8.380 nan 0.000 0.435 15 V N 0.622 120.564 119.914 0.046 0.000 2.427 15 V HA -0.263 1.417 4.120 -4.068 0.000 0.248 15 V C 2.548 178.621 176.094 -0.036 0.000 1.051 15 V CA 1.161 63.466 62.300 0.009 0.000 1.048 15 V CB -0.646 31.187 31.823 0.016 0.000 0.666 15 V HN 0.581 nan 8.190 nan 0.000 0.456 16 c N 1.340 119.896 118.600 -0.072 0.000 2.391 16 c HA -0.234 1.895 4.570 -4.068 0.000 0.276 16 c C 3.004 176.974 174.090 -0.199 0.000 1.217 16 c CA 1.823 58.043 56.329 -0.181 0.000 1.766 16 c CB -1.116 41.217 42.510 -0.294 0.000 2.046 16 c HN 0.590 nan 8.230 nan 0.000 0.475 17 R N 1.018 121.426 120.500 -0.153 0.000 2.200 17 R HA -0.062 1.837 4.340 -4.068 0.000 0.234 17 R C 1.910 178.172 176.300 -0.063 0.000 1.127 17 R CA 1.721 57.766 56.100 -0.093 0.000 0.989 17 R CB -1.083 29.194 30.300 -0.038 0.000 0.869 17 R HN 0.708 nan 8.270 nan 0.000 0.459 18 L N 0.958 122.150 121.223 -0.052 0.000 2.007 18 L HA -0.041 1.859 4.340 -4.068 0.000 0.205 18 L C -0.261 176.576 176.870 -0.055 0.000 1.073 18 L CA 1.219 56.035 54.840 -0.040 0.000 0.744 18 L CB -1.511 40.534 42.059 -0.024 0.000 0.898 18 L HN 0.207 nan 8.230 nan 0.000 0.435 19 P HA -0.027 nan 4.420 nan 0.000 0.211 19 P C 1.117 178.350 177.300 -0.112 0.000 1.183 19 P CA 1.281 64.334 63.100 -0.079 0.000 0.901 19 P CB -0.232 31.423 31.700 -0.075 0.000 0.762 20 G N -0.143 108.555 108.800 -0.170 0.000 3.414 20 G HA2 0.052 1.572 3.960 -4.068 0.000 0.258 20 G HA3 0.052 1.572 3.960 -4.068 0.000 0.258 20 G C 0.876 175.641 174.900 -0.225 0.000 1.348 20 G CA 0.240 45.196 45.100 -0.241 0.000 1.319 20 G HN 0.125 nan 8.290 nan 0.000 0.555 21 T N 1.544 116.006 114.554 -0.152 0.000 2.327 21 T HA -0.236 1.673 4.350 -4.068 0.000 0.205 21 T C -0.898 173.730 174.700 -0.120 0.000 1.544 21 T CA 1.561 63.593 62.100 -0.112 0.000 1.023 21 T CB -1.511 67.314 68.868 -0.071 0.000 0.802 21 T HN 0.327 nan 8.240 nan 0.000 0.450 22 P HA 0.066 nan 4.420 nan 0.000 0.262 22 P C 0.795 178.033 177.300 -0.103 0.000 1.182 22 P CA 0.405 63.459 63.100 -0.077 0.000 0.761 22 P CB 0.254 31.913 31.700 -0.067 0.000 0.795 23 E N 3.420 123.603 120.200 -0.028 0.000 2.160 23 E HA -0.258 1.651 4.350 -4.068 0.000 0.195 23 E C 1.522 178.140 176.600 0.031 0.000 0.991 23 E CA 1.458 57.882 56.400 0.039 0.000 0.810 23 E CB -0.606 29.220 29.700 0.209 0.000 0.742 23 E HN 0.418 nan 8.360 nan 0.000 0.466 24 A N 1.559 124.390 122.820 0.020 0.000 1.968 24 A HA -0.020 1.860 4.320 -4.068 0.000 0.217 24 A C 2.268 179.842 177.584 -0.016 0.000 1.169 24 A CA 0.857 52.917 52.037 0.038 0.000 0.638 24 A CB -0.531 18.491 19.000 0.037 0.000 0.812 24 A HN 0.253 nan 8.150 nan 0.000 0.446 25 L N -0.641 120.515 121.223 -0.111 0.000 2.046 25 L HA -0.266 1.633 4.340 -4.068 0.000 0.208 25 L C 2.710 179.416 176.870 -0.273 0.000 1.077 25 L CA 1.407 56.127 54.840 -0.201 0.000 0.747 25 L CB -0.821 41.036 42.059 -0.336 0.000 0.896 25 L HN 0.488 nan 8.230 nan 0.000 0.432 26 c N -0.191 118.131 118.600 -0.463 0.000 2.413 26 c HA -0.191 1.939 4.570 -4.068 0.000 0.276 26 c C 3.154 177.012 174.090 -0.385 0.000 1.248 26 c CA 0.652 56.471 56.329 -0.850 0.000 1.742 26 c CB -1.274 40.072 42.510 -1.940 0.000 2.017 26 c HN 0.628 nan 8.230 nan 0.000 0.481 27 A N 1.382 124.228 122.820 0.043 0.000 1.877 27 A HA -0.209 1.670 4.320 -4.068 0.000 0.216 27 A C 2.321 180.038 177.584 0.223 0.000 1.186 27 A CA 2.764 55.000 52.037 0.333 0.000 0.620 27 A CB -1.284 17.904 19.000 0.314 0.000 0.822 27 A HN 0.697 nan 8.150 nan 0.000 0.443 28 T N -3.821 110.846 114.554 0.188 0.000 2.833 28 T HA -0.159 1.751 4.350 -4.068 0.000 0.269 28 T C 1.719 176.570 174.700 0.252 0.000 1.054 28 T CA 1.632 63.861 62.100 0.215 0.000 1.135 28 T CB -0.471 68.546 68.868 0.249 0.000 0.869 28 T HN 0.424 nan 8.240 nan 0.000 0.466 29 Y N 2.329 122.623 120.300 -0.009 0.000 2.301 29 Y HA 0.180 2.283 4.550 -4.079 0.000 0.295 29 Y C 2.866 178.776 175.900 0.017 0.000 1.119 29 Y CA 1.082 59.172 58.100 -0.017 0.000 1.162 29 Y CB -0.303 38.122 38.460 -0.058 0.000 1.046 29 Y HN 0.456 nan 8.280 nan 0.000 0.538 30 T N -3.518 111.160 114.554 0.208 0.000 3.134 30 T HA 0.398 2.308 4.350 -4.068 0.000 0.260 30 T C 1.263 176.072 174.700 0.183 0.000 1.027 30 T CA 0.165 62.377 62.100 0.187 0.000 0.913 30 T CB -0.217 68.790 68.868 0.231 0.000 1.046 30 T HN 0.402 nan 8.240 nan 0.000 0.553 31 G N 0.872 109.784 108.800 0.186 0.000 2.333 31 G HA2 -0.211 1.309 3.960 -4.068 0.000 0.296 31 G HA3 -0.211 1.309 3.960 -4.068 0.000 0.296 31 G C 0.068 175.122 174.900 0.257 0.000 1.059 31 G CA -0.194 45.014 45.100 0.180 0.000 1.050 31 G HN 0.725 nan 8.290 nan 0.000 0.508 32 c N -0.150 118.641 118.600 0.318 0.000 2.486 32 c HA 0.844 2.973 4.570 -4.068 0.000 0.348 32 c C 0.779 175.034 174.090 0.275 0.000 1.203 32 c CA -0.651 55.879 56.329 0.335 0.000 1.911 32 c CB 1.370 44.036 42.510 0.259 0.000 2.340 32 c HN 0.859 nan 8.230 nan 0.000 0.511 33 I N 0.027 120.705 120.570 0.179 0.000 2.411 33 I HA 0.560 2.290 4.170 -4.068 0.000 0.284 33 I C -0.913 175.208 176.117 0.007 0.000 1.012 33 I CA -0.330 60.987 61.300 0.029 0.000 1.119 33 I CB 0.567 38.460 38.000 -0.177 0.000 1.261 33 I HN 0.479 nan 8.210 nan 0.000 0.448 34 I N 7.773 128.369 120.570 0.044 0.000 2.406 34 I HA 0.192 1.922 4.170 -4.068 0.000 0.293 34 I C -0.230 175.886 176.117 -0.003 0.000 1.101 34 I CA -0.060 61.259 61.300 0.031 0.000 1.334 34 I CB 0.372 38.418 38.000 0.077 0.000 1.421 34 I HN 0.575 nan 8.210 nan 0.000 0.513 35 I N 5.179 125.734 120.570 -0.024 0.000 2.436 35 I HA 0.499 2.229 4.170 -4.068 0.000 0.289 35 I C -2.117 173.986 176.117 -0.024 0.000 1.010 35 I CA -2.228 59.051 61.300 -0.035 0.000 1.098 35 I CB 0.980 38.941 38.000 -0.065 0.000 1.266 35 I HN 0.173 nan 8.210 nan 0.000 0.434 36 P HA -0.148 nan 4.420 nan 0.000 0.219 36 P C 0.915 178.207 177.300 -0.013 0.000 1.153 36 P CA 1.636 64.728 63.100 -0.012 0.000 0.865 36 P CB -0.111 31.582 31.700 -0.012 0.000 0.788 37 G N -0.995 107.795 108.800 -0.017 0.000 2.690 37 G HA2 0.191 1.710 3.960 -4.068 0.000 0.239 37 G HA3 0.191 1.710 3.960 -4.068 0.000 0.239 37 G C 0.792 175.683 174.900 -0.015 0.000 1.233 37 G CA 0.239 45.329 45.100 -0.016 0.000 0.847 37 G HN 0.256 nan 8.290 nan 0.000 0.588 38 A N 0.097 122.910 122.820 -0.012 0.000 2.345 38 A HA 0.549 2.429 4.320 -4.068 0.000 0.225 38 A C 1.015 178.591 177.584 -0.013 0.000 1.243 38 A CA 0.801 52.831 52.037 -0.012 0.000 0.875 38 A CB 0.117 19.112 19.000 -0.008 0.000 0.929 38 A HN 0.723 nan 8.150 nan 0.000 0.502 39 T N -1.713 112.833 114.554 -0.014 0.000 2.812 39 T HA 0.460 2.369 4.350 -4.068 0.000 0.294 39 T C -1.166 173.526 174.700 -0.013 0.000 1.159 39 T CA -0.350 61.742 62.100 -0.013 0.000 1.008 39 T CB 1.162 70.025 68.868 -0.008 0.000 1.289 39 T HN 0.138 nan 8.240 nan 0.000 0.514 40 c N 3.195 121.792 118.600 -0.006 0.000 2.358 40 c HA 0.656 2.786 4.570 -4.068 0.000 0.342 40 c C -2.011 172.090 174.090 0.017 0.000 1.234 40 c CA -1.128 55.205 56.329 0.007 0.000 1.969 40 c CB 0.487 43.008 42.510 0.019 0.000 2.346 40 c HN 0.710 nan 8.230 nan 0.000 0.525 41 P HA 0.122 nan 4.420 nan 0.000 0.267 41 P C 0.940 178.278 177.300 0.063 0.000 1.201 41 P CA 0.415 63.532 63.100 0.028 0.000 0.775 41 P CB 0.377 32.083 31.700 0.010 0.000 0.854 42 G N 1.752 110.581 108.800 0.047 0.000 2.479 42 G HA2 -0.232 1.288 3.960 -4.068 0.000 0.220 42 G HA3 -0.232 1.288 3.960 -4.068 0.000 0.220 42 G C 0.760 175.699 174.900 0.064 0.000 1.115 42 G CA 0.841 45.967 45.100 0.045 0.000 0.757 42 G HN 0.676 nan 8.290 nan 0.000 0.560 43 D N -2.042 118.427 120.400 0.115 0.000 2.398 43 D HA 0.073 2.273 4.640 -4.068 0.000 0.210 43 D C 0.166 176.600 176.300 0.222 0.000 1.094 43 D CA -0.303 53.786 54.000 0.149 0.000 0.839 43 D CB -0.060 40.844 40.800 0.174 0.000 0.963 43 D HN 0.325 nan 8.370 nan 0.000 0.506 44 Y N 0.880 121.171 120.300 -0.015 0.000 2.696 44 Y HA 0.481 2.564 4.550 -4.112 0.000 0.255 44 Y C 0.095 175.975 175.900 -0.033 0.000 1.103 44 Y CA -0.846 57.241 58.100 -0.022 0.000 1.126 44 Y CB 1.062 39.508 38.460 -0.023 0.000 1.197 44 Y HN 0.089 nan 8.280 nan 0.000 0.574 45 A N 0.890 123.753 122.820 0.072 0.000 2.690 45 A HA 0.445 2.324 4.320 -4.068 0.000 0.342 45 A C 0.138 177.717 177.584 -0.008 0.000 1.410 45 A CA -0.589 51.465 52.037 0.027 0.000 0.958 45 A CB -0.590 18.424 19.000 0.023 0.000 1.153 45 A HN 0.495 nan 8.150 nan 0.000 0.497 46 N N 0.000 118.686 118.700 -0.024 0.000 1.763 46 N HA 0.000 2.299 4.740 -4.068 0.000 0.220 46 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 46 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 46 N HN 0.000 nan 8.380 nan 0.000 0.667