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 1ejg_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TSEAIcATYT 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 4.341 4.350 -0.015 0.000 0.228 1 T C 0.000 174.661 174.700 -0.064 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 2 T N 3.982 118.475 114.554 -0.102 0.000 2.837 2 T HA 0.678 5.103 4.350 -0.213 -0.202 0.285 2 T C -0.653 173.927 174.700 -0.199 0.000 0.984 2 T CA 0.191 62.161 62.100 -0.218 0.000 1.049 2 T CB 1.427 70.059 68.868 -0.394 0.000 0.947 2 T HN 0.104 8.295 8.240 -0.081 0.000 0.472 3 c N 5.690 124.171 118.600 -0.198 0.000 2.547 3 c HA 0.530 5.055 4.570 -0.075 0.000 0.313 3 c C -1.289 172.790 174.090 -0.019 0.000 1.191 3 c CA -0.780 55.495 56.329 -0.089 0.000 1.474 3 c CB 2.310 44.796 42.510 -0.040 0.000 2.081 3 c HN 0.785 8.876 8.230 -0.230 0.000 0.476 4 c N 2.378 121.003 118.600 0.041 0.000 2.561 4 c HA 0.487 5.145 4.570 0.148 0.000 0.319 4 c C -1.394 172.748 174.090 0.085 0.000 1.198 4 c CA -1.815 54.562 56.329 0.080 0.000 1.665 4 c CB 2.695 45.187 42.510 -0.029 0.000 2.258 4 c HN 0.752 8.908 8.230 0.018 0.085 0.493 5 P HA 0.032 4.330 4.420 -0.472 -0.162 0.231 5 P C -0.892 176.316 177.300 -0.153 0.000 1.168 5 P CA 0.831 63.774 63.100 -0.262 0.000 0.779 5 P CB 0.599 32.093 31.700 -0.344 0.000 0.844 6 S N -5.941 109.717 115.700 -0.070 0.000 2.615 6 S HA 0.281 5.055 4.470 -0.056 -0.338 0.269 6 S C -0.507 174.082 174.600 -0.019 0.000 1.161 6 S CA -2.123 56.047 58.200 -0.050 0.000 0.817 6 S CB 2.920 66.090 63.200 -0.050 0.000 1.131 6 S HN -0.871 7.382 8.310 -0.037 0.035 0.467 7 I N 1.521 122.084 120.570 -0.013 0.000 2.252 7 I HA -0.294 3.879 4.170 0.005 0.000 0.245 7 I C 1.413 177.540 176.117 0.017 0.000 1.102 7 I CA 3.629 64.931 61.300 0.003 0.000 1.385 7 I CB 0.175 38.176 38.000 0.001 0.000 1.064 7 I HN 0.798 8.996 8.210 -0.020 0.000 0.414 8 V N -0.257 119.663 119.914 0.011 0.000 2.626 8 V HA -0.453 3.685 4.120 0.032 0.000 0.252 8 V C 0.519 176.634 176.094 0.036 0.000 1.067 8 V CA 2.562 64.875 62.300 0.022 0.000 1.081 8 V CB -0.209 31.619 31.823 0.009 0.000 0.686 8 V HN -0.366 7.823 8.190 -0.001 0.000 0.468 9 A N 0.370 123.207 122.820 0.028 0.000 1.902 9 A HA -0.347 4.003 4.320 0.050 0.000 0.217 9 A C 1.516 179.171 177.584 0.117 0.000 1.181 9 A CA 3.406 55.477 52.037 0.056 0.000 0.623 9 A CB -0.797 18.225 19.000 0.037 0.000 0.818 9 A HN -0.351 7.800 8.150 0.009 0.004 0.443 10 R N -0.762 119.787 120.500 0.080 0.000 2.081 10 R HA -0.261 4.145 4.340 0.111 0.000 0.235 10 R C 2.299 178.695 176.300 0.161 0.000 1.131 10 R CA 2.019 58.181 56.100 0.103 0.000 0.960 10 R CB -0.627 29.696 30.300 0.039 0.000 0.856 10 R HN -0.229 7.997 8.270 0.044 0.070 0.436 11 S N 0.529 116.295 115.700 0.110 0.000 2.368 11 S HA -0.399 4.133 4.470 0.102 0.000 0.225 11 S C 2.271 176.951 174.600 0.134 0.000 1.030 11 S CA 3.741 62.004 58.200 0.105 0.000 0.999 11 S CB -0.434 62.807 63.200 0.068 0.000 0.844 11 S HN 0.329 8.686 8.310 0.078 0.000 0.459 12 N N 1.600 120.389 118.700 0.149 0.000 2.244 12 N HA -0.202 4.635 4.740 0.162 0.000 0.183 12 N C 1.764 177.421 175.510 0.245 0.000 1.016 12 N CA 2.511 55.673 53.050 0.186 0.000 0.866 12 N CB -0.491 38.088 38.487 0.153 0.000 0.980 12 N HN 0.107 8.561 8.380 0.124 0.000 0.430 13 F N 3.052 123.074 119.950 0.119 0.000 2.095 13 F HA -0.401 4.223 4.527 0.162 0.000 0.298 13 F C 1.071 176.917 175.800 0.077 0.000 1.104 13 F CA 3.947 62.016 58.000 0.114 0.000 1.232 13 F CB 0.272 39.323 39.000 0.084 0.000 0.987 13 F HN 0.381 8.719 8.300 0.366 0.182 0.475 14 N N -1.333 117.521 118.700 0.257 0.000 2.188 14 N HA -0.263 4.566 4.740 0.148 0.000 0.184 14 N C 2.437 177.964 175.510 0.028 0.000 1.018 14 N CA 3.014 56.148 53.050 0.140 0.000 0.858 14 N CB -0.435 38.142 38.487 0.149 0.000 0.989 14 N HN -0.035 8.530 8.380 0.309 0.000 0.426 15 V N 0.391 120.327 119.914 0.038 0.000 2.358 15 V HA -0.326 3.793 4.120 -0.002 0.000 0.246 15 V C 2.296 178.351 176.094 -0.065 0.000 1.047 15 V CA 3.908 66.209 62.300 0.002 0.000 1.035 15 V CB -0.663 31.180 31.823 0.035 0.000 0.658 15 V HN -0.307 7.933 8.190 0.084 0.000 0.452 16 c N 1.696 120.235 118.600 -0.102 0.000 2.403 16 c HA -0.397 4.026 4.570 -0.245 0.000 0.277 16 c C 1.578 175.518 174.090 -0.251 0.000 1.248 16 c CA 2.817 59.010 56.329 -0.227 0.000 1.762 16 c CB -2.267 40.083 42.510 -0.267 0.000 2.014 16 c HN 0.386 8.599 8.230 -0.029 0.000 0.486 17 R N -1.811 118.530 120.500 -0.266 0.000 2.189 17 R HA -0.126 4.068 4.340 -0.244 0.000 0.218 17 R C 2.905 179.136 176.300 -0.115 0.000 1.074 17 R CA 1.448 57.417 56.100 -0.218 0.000 0.991 17 R CB -1.124 29.055 30.300 -0.200 0.000 0.883 17 R HN -0.100 7.903 8.270 -0.262 0.110 0.457 18 L N 0.917 122.089 121.223 -0.086 0.000 2.013 18 L HA -0.263 4.055 4.340 -0.037 0.000 0.212 18 L C -0.491 176.345 176.870 -0.056 0.000 1.073 18 L CA 3.483 58.291 54.840 -0.053 0.000 0.753 18 L CB -2.227 39.809 42.059 -0.039 0.000 0.890 18 L HN -0.433 7.580 8.230 -0.092 0.162 0.432 19 P HA 0.015 4.405 4.420 -0.049 0.000 0.241 19 P C -0.562 176.701 177.300 -0.062 0.000 1.191 19 P CA 0.067 63.130 63.100 -0.063 0.000 0.771 19 P CB 0.283 31.939 31.700 -0.074 0.000 0.929 20 G N -1.841 106.916 108.800 -0.071 0.000 2.163 20 G HA2 -0.298 3.658 3.960 -0.055 0.000 0.213 20 G HA3 -0.298 3.633 3.960 -0.048 0.000 0.213 20 G C -0.368 174.486 174.900 -0.076 0.000 0.991 20 G CA -0.315 44.748 45.100 -0.062 0.000 0.653 20 G HN -0.058 7.986 8.290 -0.085 0.195 0.518 21 T N 2.216 116.706 114.554 -0.108 0.000 2.933 21 T HA -0.272 4.021 4.350 -0.095 0.000 0.306 21 T C 0.918 175.552 174.700 -0.109 0.000 1.045 21 T CA 1.602 63.631 62.100 -0.119 0.000 1.143 21 T CB 0.261 69.023 68.868 -0.176 0.000 1.003 21 T HN -0.329 7.838 8.240 -0.121 0.000 0.540 22 S N 6.364 122.022 115.700 -0.070 0.000 2.558 22 S HA -0.021 4.436 4.470 -0.021 0.000 0.293 22 S C 1.495 176.073 174.600 -0.037 0.000 1.292 22 S CA -0.044 58.136 58.200 -0.033 0.000 1.063 22 S CB 1.103 64.294 63.200 -0.015 0.000 0.831 22 S HN 0.165 nan 8.310 nan 0.000 0.499 23 E N 5.846 126.056 120.200 0.017 0.000 2.114 23 E HA -0.472 3.905 4.350 0.045 0.000 0.199 23 E C 1.035 177.724 176.600 0.147 0.000 1.008 23 E CA 3.053 59.528 56.400 0.124 0.000 0.810 23 E CB 0.059 29.902 29.700 0.239 0.000 0.739 23 E HN 0.609 8.988 8.360 0.031 0.000 0.456 24 A N -1.083 121.790 122.820 0.088 0.000 1.933 24 A HA -0.215 4.171 4.320 0.109 0.000 0.218 24 A C 2.144 179.776 177.584 0.080 0.000 1.175 24 A CA 2.920 55.007 52.037 0.084 0.000 0.628 24 A CB -0.690 18.339 19.000 0.049 0.000 0.814 24 A HN -0.646 7.500 8.150 0.059 0.040 0.444 25 I N -1.402 119.192 120.570 0.039 0.000 2.252 25 I HA -0.413 3.789 4.170 0.053 0.000 0.245 25 I C 1.968 178.119 176.117 0.055 0.000 1.102 25 I CA 3.823 65.141 61.300 0.031 0.000 1.385 25 I CB 0.087 38.075 38.000 -0.020 0.000 1.064 25 I HN -0.404 7.816 8.210 0.017 0.000 0.414 26 c N -0.653 117.936 118.600 -0.018 0.000 2.419 26 c HA -0.228 4.351 4.570 0.015 0.000 0.281 26 c C 2.345 176.598 174.090 0.272 0.000 1.336 26 c CA 3.017 59.318 56.329 -0.045 0.000 1.770 26 c CB -2.590 39.538 42.510 -0.637 0.000 1.929 26 c HN -0.035 8.155 8.230 -0.066 0.000 0.509 27 A N 1.286 124.319 122.820 0.354 0.000 1.855 27 A HA -0.221 4.402 4.320 0.451 -0.032 0.215 27 A C 1.526 179.240 177.584 0.217 0.000 1.191 27 A CA 3.365 55.607 52.037 0.342 0.000 0.613 27 A CB -0.424 18.715 19.000 0.233 0.000 0.829 27 A HN 0.521 8.731 8.150 0.273 0.104 0.442 28 T N -2.709 111.944 114.554 0.166 0.000 2.915 28 T HA -0.347 4.066 4.350 0.106 0.000 0.269 28 T C 1.392 176.185 174.700 0.156 0.000 1.071 28 T CA 2.982 65.159 62.100 0.130 0.000 1.132 28 T CB 0.202 69.129 68.868 0.098 0.000 0.878 28 T HN -0.526 7.805 8.240 0.151 0.000 0.479 29 Y N 3.168 123.505 120.300 0.061 0.000 2.242 29 Y HA -0.189 4.381 4.550 0.034 0.000 0.291 29 Y C 0.710 176.651 175.900 0.069 0.000 1.137 29 Y CA 2.174 60.302 58.100 0.046 0.000 1.181 29 Y CB 0.991 39.461 38.460 0.017 0.000 0.989 29 Y HN -0.060 8.299 8.280 0.295 0.098 0.527 30 T N -7.407 107.176 114.554 0.049 0.000 2.990 30 T HA 0.139 4.334 4.350 -0.258 0.000 0.249 30 T C 1.299 176.018 174.700 0.032 0.000 1.039 30 T CA -0.017 62.072 62.100 -0.017 0.000 1.036 30 T CB 2.285 71.287 68.868 0.223 0.000 0.994 30 T HN -0.551 7.698 8.240 0.226 0.126 0.489 31 G N 1.782 110.635 108.800 0.089 0.000 2.195 31 G HA2 -0.340 3.688 3.960 0.113 0.000 0.246 31 G HA3 -0.340 3.671 3.960 0.084 0.000 0.246 31 G C -0.470 174.543 174.900 0.190 0.000 0.984 31 G CA 0.301 45.471 45.100 0.117 0.000 0.633 31 G HN -0.135 8.221 8.290 0.110 0.000 0.525 32 c N -1.105 117.596 118.600 0.168 0.000 2.705 32 c HA 0.124 4.875 4.570 0.160 -0.085 0.365 32 c C 0.345 174.452 174.090 0.030 0.000 1.353 32 c CA 1.927 58.310 56.329 0.090 0.000 2.339 32 c CB 0.161 42.611 42.510 -0.100 0.000 2.576 32 c HN -0.507 7.767 8.230 0.195 0.072 0.716 33 I N -5.581 114.920 120.570 -0.114 0.000 2.969 33 I HA 0.529 4.649 4.170 -0.084 0.000 0.307 33 I C -2.360 173.666 176.117 -0.151 0.000 1.149 33 I CA -1.699 59.498 61.300 -0.172 0.000 1.008 33 I CB 3.380 41.132 38.000 -0.413 0.000 1.232 33 I HN 0.866 8.987 8.210 -0.150 0.000 0.435 34 I N 1.751 122.263 120.570 -0.097 0.000 2.404 34 I HA 0.834 5.150 4.170 -0.077 -0.193 0.293 34 I C -0.142 175.926 176.117 -0.081 0.000 0.992 34 I CA -2.046 59.215 61.300 -0.066 0.000 1.149 34 I CB 1.040 39.040 38.000 -0.000 0.000 1.315 34 I HN 0.122 8.283 8.210 -0.082 0.000 0.446 35 I N 2.243 122.768 120.570 -0.076 0.000 2.892 35 I HA 0.605 4.735 4.170 -0.066 0.000 0.306 35 I C -1.905 174.188 176.117 -0.041 0.000 1.078 35 I CA -3.884 57.376 61.300 -0.067 0.000 1.032 35 I CB 1.814 39.766 38.000 -0.080 0.000 1.229 35 I HN 0.614 8.780 8.210 -0.073 0.000 0.435 36 P HA 0.036 4.446 4.420 -0.016 0.000 0.224 36 P C 0.296 177.585 177.300 -0.019 0.000 1.157 36 P CA 0.385 63.473 63.100 -0.020 0.000 0.799 36 P CB 0.245 31.935 31.700 -0.017 0.000 0.809 37 G N -1.460 107.326 108.800 -0.023 0.000 2.516 37 G HA2 0.022 3.974 3.960 -0.014 0.000 0.276 37 G HA3 0.022 3.971 3.960 -0.019 0.000 0.276 37 G C -0.891 173.997 174.900 -0.019 0.000 1.390 37 G CA -0.978 44.111 45.100 -0.019 0.000 1.050 37 G HN -0.598 7.654 8.290 -0.028 0.021 0.519 38 A N -4.010 118.801 122.820 -0.016 0.000 2.469 38 A HA 0.350 4.659 4.320 -0.017 0.000 0.245 38 A C -0.046 177.529 177.584 -0.014 0.000 1.221 38 A CA 0.248 52.276 52.037 -0.014 0.000 0.946 38 A CB 1.028 20.023 19.000 -0.009 0.000 1.049 38 A HN 0.217 8.359 8.150 -0.013 0.000 0.529 39 T N 0.637 115.183 114.554 -0.014 0.000 2.821 39 T HA 0.152 4.498 4.350 -0.007 0.000 0.307 39 T C -0.504 174.191 174.700 -0.008 0.000 1.034 39 T CA -1.217 60.878 62.100 -0.009 0.000 0.953 39 T CB 0.602 69.467 68.868 -0.005 0.000 0.968 39 T HN -0.743 7.487 8.240 -0.016 0.000 0.462 40 c N 7.602 126.199 118.600 -0.004 0.000 2.601 40 c HA 0.158 4.723 4.570 -0.008 0.000 0.409 40 c C -0.700 173.409 174.090 0.032 0.000 1.293 40 c CA -2.064 54.271 56.329 0.009 0.000 2.101 40 c CB -1.741 40.780 42.510 0.017 0.000 2.639 40 c HN 0.443 8.670 8.230 -0.004 0.000 0.592 41 P HA 0.131 4.577 4.420 0.043 0.000 0.276 41 P C 0.329 177.677 177.300 0.080 0.000 1.261 41 P CA -0.752 62.391 63.100 0.071 0.000 0.800 41 P CB 1.021 32.779 31.700 0.096 0.000 1.066 42 G N -1.216 107.614 108.800 0.049 0.000 2.470 42 G HA2 -0.274 3.695 3.960 0.015 0.000 0.220 42 G HA3 -0.274 3.693 3.960 0.011 0.000 0.220 42 G C 0.174 175.073 174.900 -0.002 0.000 1.121 42 G CA 1.496 46.609 45.100 0.020 0.000 0.766 42 G HN 0.324 8.640 8.290 0.043 0.000 0.553 43 D N -3.531 116.873 120.400 0.008 0.000 2.339 43 D HA -0.118 4.436 4.640 -0.143 0.000 0.217 43 D C -1.095 175.001 176.300 -0.339 0.000 1.050 43 D CA -0.140 53.785 54.000 -0.124 0.000 0.856 43 D CB -0.862 39.864 40.800 -0.124 0.000 0.922 43 D HN 0.066 8.446 8.370 0.071 0.032 0.518 44 Y N -1.221 119.063 120.300 -0.027 0.000 2.473 44 Y HA 0.184 4.805 4.550 -0.038 -0.094 0.345 44 Y C -1.057 174.818 175.900 -0.041 0.000 0.932 44 Y CA -0.930 57.147 58.100 -0.038 0.000 1.124 44 Y CB -0.187 38.246 38.460 -0.044 0.000 1.162 44 Y HN -0.435 7.754 8.280 0.151 0.182 0.629 45 A N -0.404 122.429 122.820 0.023 0.000 2.208 45 A HA 0.012 4.349 4.320 0.028 0.000 0.209 45 A C -0.374 177.212 177.584 0.003 0.000 1.161 45 A CA 0.389 52.434 52.037 0.012 0.000 0.782 45 A CB 0.476 19.469 19.000 -0.011 0.000 0.816 45 A HN 0.209 8.333 8.150 -0.044 0.000 0.477 46 N N 0.000 118.699 118.700 -0.001 0.000 1.763 46 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 46 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 46 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 46 N HN 0.000 8.320 8.380 0.004 0.062 0.667