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 1jxx_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 4.335 4.350 -0.025 0.000 0.228 1 T C 0.000 174.655 174.700 -0.076 0.000 1.109 1 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 1 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 2 T N 6.361 120.848 114.554 -0.112 0.000 2.806 2 T HA 0.662 5.087 4.350 -0.215 -0.204 0.290 2 T C -0.364 174.212 174.700 -0.207 0.000 0.966 2 T CA 0.493 62.455 62.100 -0.230 0.000 1.060 2 T CB 1.256 69.861 68.868 -0.438 0.000 0.927 2 T HN 0.229 8.416 8.240 -0.088 0.000 0.485 3 c N 6.046 124.522 118.600 -0.207 0.000 2.547 3 c HA 0.464 4.990 4.570 -0.074 0.000 0.313 3 c C -1.228 172.845 174.090 -0.028 0.000 1.191 3 c CA -0.765 55.508 56.329 -0.093 0.000 1.474 3 c CB 2.326 44.807 42.510 -0.048 0.000 2.081 3 c HN 0.618 8.708 8.230 -0.234 0.000 0.476 4 c N 2.737 121.360 118.600 0.038 0.000 2.561 4 c HA 0.499 5.143 4.570 0.123 0.000 0.319 4 c C -1.503 172.640 174.090 0.088 0.000 1.198 4 c CA -1.700 54.674 56.329 0.075 0.000 1.665 4 c CB 2.674 45.166 42.510 -0.031 0.000 2.258 4 c HN 0.665 8.812 8.230 0.009 0.089 0.493 5 P HA 0.014 4.336 4.420 -0.397 -0.141 0.227 5 P C -0.930 176.283 177.300 -0.145 0.000 1.161 5 P CA 0.912 63.869 63.100 -0.239 0.000 0.788 5 P CB 0.676 32.182 31.700 -0.322 0.000 0.822 6 S N -5.526 110.133 115.700 -0.068 0.000 2.615 6 S HA 0.192 4.782 4.470 -0.055 -0.153 0.269 6 S C -0.250 174.338 174.600 -0.020 0.000 1.161 6 S CA -1.514 56.656 58.200 -0.049 0.000 0.817 6 S CB 2.944 66.113 63.200 -0.051 0.000 1.131 6 S HN -0.707 7.536 8.310 -0.039 0.043 0.467 7 I N 1.394 121.955 120.570 -0.014 0.000 2.163 7 I HA -0.340 3.833 4.170 0.005 0.000 0.243 7 I C 1.137 177.261 176.117 0.011 0.000 1.085 7 I CA 2.647 63.948 61.300 0.001 0.000 1.347 7 I CB -0.688 37.312 38.000 -0.000 0.000 1.044 7 I HN 0.654 8.852 8.210 -0.020 0.000 0.408 8 V N -0.040 119.875 119.914 0.002 0.000 2.324 8 V HA -0.514 3.612 4.120 0.010 0.000 0.250 8 V C 1.444 177.549 176.094 0.019 0.000 1.060 8 V CA 4.610 66.914 62.300 0.007 0.000 1.042 8 V CB -0.644 31.177 31.823 -0.005 0.000 0.650 8 V HN -0.356 7.830 8.190 -0.007 0.000 0.450 9 A N -0.920 121.909 122.820 0.014 0.000 1.877 9 A HA -0.374 3.962 4.320 0.027 0.000 0.216 9 A C 1.678 179.319 177.584 0.095 0.000 1.186 9 A CA 3.318 55.378 52.037 0.037 0.000 0.620 9 A CB -0.666 18.347 19.000 0.023 0.000 0.822 9 A HN -0.519 7.632 8.150 0.001 0.000 0.443 10 R N -1.192 119.351 120.500 0.073 0.000 2.083 10 R HA -0.281 4.135 4.340 0.127 0.000 0.237 10 R C 2.198 178.596 176.300 0.163 0.000 1.137 10 R CA 2.488 58.655 56.100 0.111 0.000 0.951 10 R CB -0.409 29.923 30.300 0.052 0.000 0.851 10 R HN -0.334 7.960 8.270 0.041 0.000 0.434 11 S N 0.281 116.040 115.700 0.099 0.000 2.368 11 S HA -0.261 4.262 4.470 0.089 0.000 0.225 11 S C 2.474 177.132 174.600 0.097 0.000 1.030 11 S CA 3.888 62.139 58.200 0.086 0.000 0.999 11 S CB -0.733 62.498 63.200 0.051 0.000 0.844 11 S HN 0.188 8.541 8.310 0.071 0.000 0.459 12 N N 1.841 120.598 118.700 0.095 0.000 2.331 12 N HA -0.167 4.615 4.740 0.071 0.000 0.180 12 N C 1.569 177.161 175.510 0.137 0.000 1.019 12 N CA 2.299 55.403 53.050 0.088 0.000 0.881 12 N CB -0.572 37.935 38.487 0.035 0.000 0.972 12 N HN -0.066 8.364 8.380 0.084 0.000 0.435 13 F N 3.219 123.198 119.950 0.049 0.000 2.102 13 F HA -0.411 4.170 4.527 0.090 0.000 0.298 13 F C 0.874 176.709 175.800 0.059 0.000 1.105 13 F CA 3.944 61.983 58.000 0.066 0.000 1.239 13 F CB 0.328 39.358 39.000 0.050 0.000 0.991 13 F HN 0.310 8.799 8.300 0.316 0.000 0.474 14 N N -1.315 117.460 118.700 0.124 0.000 2.244 14 N HA -0.275 4.459 4.740 -0.010 0.000 0.183 14 N C 2.322 177.805 175.510 -0.045 0.000 1.016 14 N CA 3.151 56.218 53.050 0.029 0.000 0.866 14 N CB -0.516 38.037 38.487 0.110 0.000 0.980 14 N HN -0.108 8.432 8.380 0.267 0.000 0.430 15 V N 0.442 120.350 119.914 -0.010 0.000 2.358 15 V HA -0.350 3.762 4.120 -0.014 0.000 0.246 15 V C 2.177 178.241 176.094 -0.051 0.000 1.047 15 V CA 4.397 66.690 62.300 -0.012 0.000 1.035 15 V CB -0.092 31.745 31.823 0.024 0.000 0.658 15 V HN -0.517 7.668 8.190 0.025 0.019 0.452 16 c N 0.891 119.451 118.600 -0.067 0.000 2.403 16 c HA -0.413 4.121 4.570 -0.061 0.000 0.277 16 c C 1.536 175.510 174.090 -0.193 0.000 1.248 16 c CA 2.656 58.920 56.329 -0.107 0.000 1.762 16 c CB -2.024 40.444 42.510 -0.070 0.000 2.014 16 c HN -0.135 8.068 8.230 -0.046 0.000 0.486 17 R N -2.370 117.958 120.500 -0.286 0.000 2.236 17 R HA -0.139 4.050 4.340 -0.251 0.000 0.208 17 R C 2.896 179.119 176.300 -0.128 0.000 1.036 17 R CA 1.039 56.988 56.100 -0.252 0.000 1.001 17 R CB -1.104 29.005 30.300 -0.318 0.000 0.896 17 R HN -0.207 7.844 8.270 -0.361 0.002 0.464 18 L N 0.761 121.928 121.223 -0.094 0.000 2.043 18 L HA -0.239 4.073 4.340 -0.046 0.000 0.212 18 L C -0.354 176.486 176.870 -0.050 0.000 1.075 18 L CA 3.450 58.257 54.840 -0.055 0.000 0.752 18 L CB -2.207 39.830 42.059 -0.037 0.000 0.891 18 L HN -0.573 7.466 8.230 -0.100 0.130 0.432 19 P HA -0.005 4.391 4.420 -0.039 0.000 0.241 19 P C -0.341 176.930 177.300 -0.049 0.000 1.191 19 P CA 0.108 63.178 63.100 -0.049 0.000 0.771 19 P CB 0.482 32.151 31.700 -0.053 0.000 0.929 20 G N -1.060 107.704 108.800 -0.060 0.000 2.148 20 G HA2 -0.300 3.666 3.960 -0.050 0.000 0.203 20 G HA3 -0.300 3.636 3.960 -0.040 0.000 0.203 20 G C -0.360 174.505 174.900 -0.060 0.000 0.993 20 G CA -0.388 44.681 45.100 -0.052 0.000 0.661 20 G HN -0.103 7.943 8.290 -0.070 0.202 0.518 21 T N 4.806 119.310 114.554 -0.082 0.000 2.933 21 T HA -0.110 4.198 4.350 -0.070 0.000 0.306 21 T C -1.256 173.401 174.700 -0.071 0.000 1.045 21 T CA 0.872 62.921 62.100 -0.084 0.000 1.143 21 T CB -0.368 68.430 68.868 -0.117 0.000 1.003 21 T HN -0.466 7.719 8.240 -0.092 0.000 0.540 22 P HA -0.013 4.405 4.420 -0.004 0.000 0.265 22 P C 0.527 177.832 177.300 0.009 0.000 1.187 22 P CA 0.318 63.413 63.100 -0.009 0.000 0.766 22 P CB 0.551 32.251 31.700 0.000 0.000 0.820 23 E N 3.161 123.398 120.200 0.061 0.000 2.130 23 E HA -0.480 3.986 4.350 0.192 0.000 0.196 23 E C 1.598 178.311 176.600 0.189 0.000 0.998 23 E CA 4.203 60.711 56.400 0.179 0.000 0.806 23 E CB -0.338 29.507 29.700 0.241 0.000 0.738 23 E HN 0.575 8.970 8.360 0.059 0.000 0.459 24 A N -1.447 121.436 122.820 0.106 0.000 1.933 24 A HA -0.192 4.188 4.320 0.100 0.000 0.218 24 A C 1.960 179.601 177.584 0.095 0.000 1.175 24 A CA 2.917 55.008 52.037 0.090 0.000 0.628 24 A CB -0.735 18.297 19.000 0.052 0.000 0.814 24 A HN -0.446 7.751 8.150 0.081 0.001 0.444 25 L N -1.964 119.300 121.223 0.067 0.000 2.056 25 L HA -0.274 4.103 4.340 0.063 0.000 0.207 25 L C 2.361 179.297 176.870 0.110 0.000 1.078 25 L CA 2.691 57.566 54.840 0.058 0.000 0.749 25 L CB -0.112 41.945 42.059 -0.002 0.000 0.901 25 L HN -0.652 7.587 8.230 0.052 0.022 0.433 26 c N -1.848 116.810 118.600 0.096 0.000 2.419 26 c HA -0.247 4.422 4.570 0.165 0.000 0.281 26 c C 2.380 176.685 174.090 0.358 0.000 1.336 26 c CA 2.802 59.217 56.329 0.144 0.000 1.770 26 c CB -2.547 39.822 42.510 -0.234 0.000 1.929 26 c HN -0.320 7.867 8.230 0.070 0.085 0.509 27 A N 0.434 123.463 122.820 0.348 0.000 1.858 27 A HA -0.243 4.258 4.320 0.300 0.000 0.216 27 A C 1.643 179.339 177.584 0.187 0.000 1.190 27 A CA 3.350 55.545 52.037 0.264 0.000 0.617 27 A CB -0.414 18.683 19.000 0.161 0.000 0.827 27 A HN 0.375 8.690 8.150 0.310 0.020 0.443 28 T N -1.533 113.118 114.554 0.162 0.000 2.915 28 T HA -0.290 4.127 4.350 0.111 0.000 0.269 28 T C 1.221 176.032 174.700 0.185 0.000 1.071 28 T CA 3.012 65.195 62.100 0.139 0.000 1.132 28 T CB -0.172 68.762 68.868 0.109 0.000 0.878 28 T HN -0.545 7.788 8.240 0.155 0.000 0.479 29 Y N 2.618 122.961 120.300 0.071 0.000 2.293 29 Y HA -0.171 4.406 4.550 0.044 0.000 0.291 29 Y C 1.127 177.071 175.900 0.074 0.000 1.137 29 Y CA 2.158 60.293 58.100 0.058 0.000 1.202 29 Y CB 0.635 39.119 38.460 0.040 0.000 0.990 29 Y HN -0.211 8.243 8.280 0.318 0.017 0.537 30 T N -5.234 109.349 114.554 0.048 0.000 3.039 30 T HA 0.010 4.264 4.350 -0.160 0.000 0.250 30 T C 1.619 176.336 174.700 0.028 0.000 1.052 30 T CA 0.727 62.829 62.100 0.003 0.000 1.125 30 T CB 2.672 71.622 68.868 0.137 0.000 0.908 30 T HN -0.483 7.870 8.240 0.188 0.000 0.473 31 G N 2.125 110.971 108.800 0.077 0.000 2.175 31 G HA2 -0.348 3.676 3.960 0.107 0.000 0.244 31 G HA3 -0.348 3.662 3.960 0.084 0.000 0.244 31 G C 0.333 175.332 174.900 0.165 0.000 0.982 31 G CA 0.046 45.209 45.100 0.105 0.000 0.641 31 G HN -0.167 8.183 8.290 0.100 0.000 0.527 32 c N 0.235 118.907 118.600 0.119 0.000 2.705 32 c HA 0.076 4.805 4.570 0.105 -0.097 0.365 32 c C -0.197 173.878 174.090 -0.025 0.000 1.353 32 c CA 1.775 58.128 56.329 0.040 0.000 2.339 32 c CB 0.460 42.882 42.510 -0.147 0.000 2.576 32 c HN -0.543 7.708 8.230 0.131 0.057 0.716 33 I N -4.988 115.487 120.570 -0.160 0.000 2.934 33 I HA 0.607 4.694 4.170 -0.138 0.000 0.306 33 I C -1.937 174.068 176.117 -0.187 0.000 1.110 33 I CA -2.165 59.006 61.300 -0.214 0.000 1.019 33 I CB 3.450 41.183 38.000 -0.444 0.000 1.227 33 I HN 0.731 8.832 8.210 -0.182 0.000 0.434 34 I N 2.386 122.880 120.570 -0.127 0.000 2.378 34 I HA 0.796 5.095 4.170 -0.101 -0.190 0.291 34 I C -0.043 176.018 176.117 -0.094 0.000 0.992 34 I CA -2.222 59.025 61.300 -0.089 0.000 1.154 34 I CB 0.841 38.824 38.000 -0.028 0.000 1.315 34 I HN 0.134 8.279 8.210 -0.109 0.000 0.448 35 I N 4.071 124.588 120.570 -0.087 0.000 2.846 35 I HA 0.580 4.706 4.170 -0.073 0.000 0.307 35 I C -1.437 174.652 176.117 -0.046 0.000 1.053 35 I CA -3.840 57.415 61.300 -0.074 0.000 1.050 35 I CB 1.540 39.488 38.000 -0.086 0.000 1.239 35 I HN 0.457 8.619 8.210 -0.080 0.000 0.439 36 P HA -0.020 4.388 4.420 -0.020 0.000 0.224 36 P C -0.138 177.149 177.300 -0.021 0.000 1.157 36 P CA 0.962 64.048 63.100 -0.023 0.000 0.799 36 P CB 0.288 31.977 31.700 -0.019 0.000 0.809 37 G N -0.289 108.496 108.800 -0.025 0.000 2.535 37 G HA2 0.033 3.984 3.960 -0.016 0.000 0.282 37 G HA3 0.033 3.981 3.960 -0.020 0.000 0.282 37 G C -1.369 173.518 174.900 -0.021 0.000 1.350 37 G CA -1.209 43.879 45.100 -0.020 0.000 1.039 37 G HN -0.493 7.779 8.290 -0.030 0.000 0.509 38 A N -3.342 119.468 122.820 -0.017 0.000 2.469 38 A HA 0.246 4.555 4.320 -0.018 0.000 0.245 38 A C -0.949 176.627 177.584 -0.014 0.000 1.221 38 A CA 0.297 52.325 52.037 -0.015 0.000 0.946 38 A CB 1.338 20.332 19.000 -0.009 0.000 1.049 38 A HN 0.128 8.270 8.150 -0.014 0.000 0.529 39 T N 0.207 114.753 114.554 -0.014 0.000 2.928 39 T HA 0.192 4.538 4.350 -0.006 0.000 0.296 39 T C -0.748 173.946 174.700 -0.009 0.000 1.000 39 T CA -0.706 61.388 62.100 -0.010 0.000 0.989 39 T CB 1.778 70.642 68.868 -0.006 0.000 1.005 39 T HN -0.547 7.683 8.240 -0.016 0.000 0.442 40 c N 7.233 125.830 118.600 -0.005 0.000 2.644 40 c HA 0.115 4.681 4.570 -0.007 0.000 0.417 40 c C -1.165 172.943 174.090 0.031 0.000 1.304 40 c CA -1.707 54.627 56.329 0.007 0.000 2.035 40 c CB -1.398 41.121 42.510 0.015 0.000 2.673 40 c HN 0.329 8.556 8.230 -0.005 0.000 0.602 41 P HA 0.099 4.546 4.420 0.045 0.000 0.276 41 P C 0.377 177.725 177.300 0.081 0.000 1.261 41 P CA -0.644 62.499 63.100 0.071 0.000 0.800 41 P CB 1.038 32.795 31.700 0.095 0.000 1.066 42 G N -0.885 107.945 108.800 0.049 0.000 2.462 42 G HA2 -0.292 3.677 3.960 0.015 0.000 0.220 42 G HA3 -0.292 3.675 3.960 0.012 0.000 0.220 42 G C 0.138 175.036 174.900 -0.003 0.000 1.121 42 G CA 1.657 46.769 45.100 0.021 0.000 0.758 42 G HN 0.348 8.664 8.290 0.044 0.000 0.559 43 D N -3.628 116.777 120.400 0.008 0.000 2.339 43 D HA -0.134 4.421 4.640 -0.141 0.000 0.217 43 D C -1.071 175.019 176.300 -0.351 0.000 1.050 43 D CA -0.140 53.785 54.000 -0.125 0.000 0.856 43 D CB -0.929 39.839 40.800 -0.053 0.000 0.922 43 D HN 0.029 8.389 8.370 0.072 0.053 0.518 44 Y N -1.513 118.769 120.300 -0.030 0.000 2.473 44 Y HA 0.185 4.810 4.550 -0.041 -0.099 0.345 44 Y C -1.132 174.743 175.900 -0.043 0.000 0.932 44 Y CA -0.881 57.195 58.100 -0.041 0.000 1.124 44 Y CB -0.124 38.307 38.460 -0.049 0.000 1.162 44 Y HN -0.487 7.687 8.280 0.127 0.182 0.629 45 A N -0.611 122.223 122.820 0.024 0.000 2.218 45 A HA 0.029 4.364 4.320 0.026 0.000 0.209 45 A C -0.343 177.244 177.584 0.004 0.000 1.168 45 A CA 0.393 52.438 52.037 0.012 0.000 0.804 45 A CB 0.653 19.646 19.000 -0.011 0.000 0.834 45 A HN 0.190 8.318 8.150 -0.036 0.000 0.482 46 N N 0.000 118.701 118.700 0.001 0.000 1.763 46 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 46 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 46 N CB 0.000 38.480 38.487 -0.013 0.000 1.341 46 N HN 0.000 8.334 8.380 0.002 0.047 0.667