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 1cnr_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 4.343 4.350 -0.011 0.000 0.228 1 T C 0.000 174.666 174.700 -0.056 0.000 1.109 1 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 1 T CB 0.000 68.852 68.868 -0.028 0.000 0.612 2 T N 3.952 118.454 114.554 -0.087 0.000 2.867 2 T HA 0.759 5.201 4.350 -0.180 -0.201 0.282 2 T C -0.303 174.278 174.700 -0.198 0.000 1.000 2 T CA -0.688 61.293 62.100 -0.197 0.000 1.042 2 T CB 1.493 70.138 68.868 -0.370 0.000 0.973 2 T HN 0.050 8.247 8.240 -0.073 0.000 0.465 3 c N 5.186 123.662 118.600 -0.207 0.000 2.547 3 c HA 0.390 4.910 4.570 -0.084 0.000 0.313 3 c C -1.324 172.737 174.090 -0.048 0.000 1.191 3 c CA -0.690 55.578 56.329 -0.102 0.000 1.474 3 c CB 2.510 44.987 42.510 -0.055 0.000 2.081 3 c HN 0.645 8.736 8.230 -0.232 0.000 0.476 4 c N 2.269 120.882 118.600 0.022 0.000 2.634 4 c HA 0.476 5.112 4.570 0.109 0.000 0.313 4 c C -1.504 172.636 174.090 0.082 0.000 1.198 4 c CA -1.676 54.690 56.329 0.062 0.000 1.605 4 c CB 2.684 45.160 42.510 -0.056 0.000 2.196 4 c HN 0.644 8.795 8.230 0.006 0.083 0.486 5 P HA 0.020 4.345 4.420 -0.403 -0.147 0.231 5 P C -0.946 176.265 177.300 -0.149 0.000 1.168 5 P CA 0.867 63.825 63.100 -0.238 0.000 0.779 5 P CB 0.650 32.163 31.700 -0.313 0.000 0.844 6 S N -5.363 110.293 115.700 -0.073 0.000 2.615 6 S HA 0.194 4.779 4.470 -0.059 -0.151 0.269 6 S C -0.306 174.278 174.600 -0.027 0.000 1.161 6 S CA -1.417 56.751 58.200 -0.054 0.000 0.817 6 S CB 2.843 66.011 63.200 -0.055 0.000 1.131 6 S HN -0.682 7.562 8.310 -0.046 0.038 0.467 7 I N 0.867 121.425 120.570 -0.021 0.000 2.179 7 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 7 I C 1.521 177.641 176.117 0.005 0.000 1.088 7 I CA 2.924 64.221 61.300 -0.005 0.000 1.357 7 I CB -1.029 36.969 38.000 -0.004 0.000 1.051 7 I HN 0.668 8.863 8.210 -0.025 0.000 0.409 8 V N 0.482 120.395 119.914 -0.002 0.000 2.515 8 V HA -0.402 3.726 4.120 0.013 0.000 0.250 8 V C 1.333 177.434 176.094 0.012 0.000 1.058 8 V CA 3.183 65.486 62.300 0.005 0.000 1.064 8 V CB -0.770 31.046 31.823 -0.012 0.000 0.675 8 V HN -0.105 8.079 8.190 -0.009 0.000 0.461 9 A N -0.057 122.764 122.820 0.002 0.000 1.908 9 A HA -0.378 3.942 4.320 0.000 0.000 0.218 9 A C 1.720 179.351 177.584 0.078 0.000 1.181 9 A CA 3.493 55.541 52.037 0.017 0.000 0.627 9 A CB -0.648 18.356 19.000 0.006 0.000 0.818 9 A HN -0.437 7.697 8.150 -0.009 0.012 0.445 10 R N -1.328 119.203 120.500 0.051 0.000 2.081 10 R HA -0.262 4.121 4.340 0.073 0.000 0.235 10 R C 2.143 178.530 176.300 0.145 0.000 1.131 10 R CA 2.416 58.562 56.100 0.076 0.000 0.960 10 R CB -0.414 29.897 30.300 0.019 0.000 0.856 10 R HN -0.305 7.902 8.270 0.024 0.077 0.436 11 S N 0.374 116.131 115.700 0.095 0.000 2.368 11 S HA -0.245 4.283 4.470 0.096 0.000 0.225 11 S C 2.377 177.050 174.600 0.122 0.000 1.030 11 S CA 3.865 62.121 58.200 0.094 0.000 0.999 11 S CB -0.807 62.428 63.200 0.057 0.000 0.844 11 S HN 0.243 8.591 8.310 0.065 0.000 0.459 12 N N 1.915 120.687 118.700 0.120 0.000 2.188 12 N HA -0.231 4.594 4.740 0.142 0.000 0.184 12 N C 1.711 177.365 175.510 0.240 0.000 1.018 12 N CA 2.602 55.738 53.050 0.143 0.000 0.858 12 N CB -0.620 37.880 38.487 0.022 0.000 0.989 12 N HN -0.080 8.344 8.380 0.099 0.015 0.426 13 F N 3.074 123.080 119.950 0.094 0.000 2.095 13 F HA -0.400 4.226 4.527 0.165 0.000 0.298 13 F C 1.112 176.968 175.800 0.095 0.000 1.104 13 F CA 3.905 61.974 58.000 0.115 0.000 1.232 13 F CB 0.253 39.298 39.000 0.074 0.000 0.987 13 F HN 0.208 8.633 8.300 0.339 0.079 0.475 14 N N -1.377 117.494 118.700 0.286 0.000 2.244 14 N HA -0.279 4.567 4.740 0.177 0.000 0.183 14 N C 2.366 177.907 175.510 0.051 0.000 1.016 14 N CA 3.146 56.292 53.050 0.161 0.000 0.866 14 N CB -0.539 38.044 38.487 0.161 0.000 0.980 14 N HN -0.011 8.583 8.380 0.357 0.000 0.430 15 V N 0.480 120.433 119.914 0.066 0.000 2.358 15 V HA -0.354 3.779 4.120 0.022 0.000 0.246 15 V C 2.195 178.276 176.094 -0.022 0.000 1.047 15 V CA 4.200 66.520 62.300 0.033 0.000 1.035 15 V CB -0.149 31.711 31.823 0.062 0.000 0.658 15 V HN -0.493 7.638 8.190 0.105 0.122 0.452 16 c N 0.766 119.348 118.600 -0.029 0.000 2.403 16 c HA -0.413 4.052 4.570 -0.174 0.000 0.277 16 c C 1.562 175.526 174.090 -0.211 0.000 1.248 16 c CA 2.633 58.872 56.329 -0.150 0.000 1.762 16 c CB -2.026 40.406 42.510 -0.131 0.000 2.014 16 c HN -0.164 8.092 8.230 0.043 0.000 0.486 17 R N -2.433 117.928 120.500 -0.232 0.000 2.236 17 R HA -0.137 4.067 4.340 -0.227 0.000 0.208 17 R C 2.905 179.145 176.300 -0.099 0.000 1.036 17 R CA 1.111 57.093 56.100 -0.197 0.000 1.001 17 R CB -1.074 29.111 30.300 -0.191 0.000 0.896 17 R HN -0.167 7.951 8.270 -0.242 0.008 0.464 18 L N 0.749 121.930 121.223 -0.070 0.000 2.043 18 L HA -0.236 4.086 4.340 -0.029 0.000 0.212 18 L C -0.319 176.523 176.870 -0.047 0.000 1.075 18 L CA 3.427 58.242 54.840 -0.041 0.000 0.752 18 L CB -2.280 39.764 42.059 -0.026 0.000 0.891 18 L HN -0.584 7.505 8.230 -0.067 0.101 0.432 19 P HA -0.016 4.377 4.420 -0.045 0.000 0.241 19 P C -0.309 176.957 177.300 -0.057 0.000 1.191 19 P CA 0.122 63.187 63.100 -0.057 0.000 0.771 19 P CB 0.434 32.093 31.700 -0.068 0.000 0.929 20 G N -0.501 108.259 108.800 -0.066 0.000 2.163 20 G HA2 -0.304 3.625 3.960 -0.052 0.000 0.213 20 G HA3 -0.304 3.628 3.960 -0.046 0.000 0.213 20 G C -0.357 174.499 174.900 -0.073 0.000 0.991 20 G CA -0.314 44.751 45.100 -0.058 0.000 0.653 20 G HN -0.040 8.004 8.290 -0.074 0.202 0.518 21 T N 4.896 119.388 114.554 -0.103 0.000 2.891 21 T HA -0.152 4.140 4.350 -0.097 0.000 0.296 21 T C -1.465 173.172 174.700 -0.105 0.000 1.025 21 T CA 1.254 63.285 62.100 -0.116 0.000 1.149 21 T CB -0.242 68.525 68.868 -0.169 0.000 1.007 21 T HN -0.467 7.706 8.240 -0.113 0.000 0.528 22 P HA -0.118 4.285 4.420 -0.029 0.000 0.265 22 P C 0.438 177.712 177.300 -0.044 0.000 1.187 22 P CA 0.390 63.467 63.100 -0.040 0.000 0.766 22 P CB 0.758 32.446 31.700 -0.020 0.000 0.820 23 E N 3.947 124.153 120.200 0.010 0.000 2.118 23 E HA -0.473 3.887 4.350 0.017 0.000 0.195 23 E C 2.268 178.953 176.600 0.141 0.000 0.992 23 E CA 3.870 60.331 56.400 0.101 0.000 0.804 23 E CB -0.306 29.529 29.700 0.224 0.000 0.741 23 E HN 0.547 8.923 8.360 0.027 0.000 0.458 24 A N -1.551 121.321 122.820 0.086 0.000 1.933 24 A HA -0.163 4.219 4.320 0.104 0.000 0.218 24 A C 1.968 179.601 177.584 0.082 0.000 1.175 24 A CA 2.804 54.891 52.037 0.084 0.000 0.628 24 A CB -1.004 18.025 19.000 0.048 0.000 0.814 24 A HN 0.248 8.436 8.150 0.065 0.000 0.444 25 L N -2.133 119.116 121.223 0.043 0.000 2.109 25 L HA -0.216 4.156 4.340 0.054 0.000 0.207 25 L C 2.349 179.261 176.870 0.070 0.000 1.086 25 L CA 2.418 57.279 54.840 0.035 0.000 0.760 25 L CB -0.072 41.975 42.059 -0.020 0.000 0.910 25 L HN -0.627 7.597 8.230 0.020 0.017 0.437 26 c N -1.641 116.962 118.600 0.004 0.000 2.422 26 c HA -0.238 4.388 4.570 0.094 0.000 0.279 26 c C 2.352 176.631 174.090 0.314 0.000 1.305 26 c CA 2.764 59.095 56.329 0.002 0.000 1.757 26 c CB -2.501 39.630 42.510 -0.632 0.000 1.962 26 c HN -0.270 7.853 8.230 -0.034 0.086 0.499 27 A N 0.832 123.874 122.820 0.368 0.000 1.858 27 A HA -0.219 4.359 4.320 0.430 0.000 0.216 27 A C 1.555 179.267 177.584 0.213 0.000 1.190 27 A CA 3.311 55.553 52.037 0.342 0.000 0.617 27 A CB -0.415 18.723 19.000 0.230 0.000 0.827 27 A HN 0.347 8.579 8.150 0.296 0.096 0.443 28 T N -1.598 113.057 114.554 0.168 0.000 2.915 28 T HA -0.314 4.100 4.350 0.108 0.000 0.269 28 T C 1.391 176.187 174.700 0.160 0.000 1.071 28 T CA 3.009 65.189 62.100 0.132 0.000 1.132 28 T CB -0.177 68.751 68.868 0.100 0.000 0.878 28 T HN -0.542 7.794 8.240 0.159 0.000 0.479 29 Y N 2.429 122.768 120.300 0.065 0.000 2.293 29 Y HA -0.168 4.405 4.550 0.038 0.000 0.291 29 Y C 0.590 176.534 175.900 0.073 0.000 1.137 29 Y CA 2.116 60.246 58.100 0.050 0.000 1.202 29 Y CB 0.822 39.295 38.460 0.020 0.000 0.990 29 Y HN -0.217 8.237 8.280 0.305 0.009 0.537 30 T N -5.909 108.614 114.554 -0.052 0.000 2.971 30 T HA 0.092 4.254 4.350 -0.313 0.000 0.252 30 T C 1.432 176.130 174.700 -0.003 0.000 1.022 30 T CA -0.081 61.952 62.100 -0.113 0.000 0.980 30 T CB 2.574 71.493 68.868 0.085 0.000 1.044 30 T HN -0.524 7.688 8.240 0.145 0.115 0.501 31 G N 1.785 110.625 108.800 0.066 0.000 2.176 31 G HA2 -0.359 3.667 3.960 0.110 0.000 0.253 31 G HA3 -0.359 3.650 3.960 0.081 0.000 0.253 31 G C 0.362 175.368 174.900 0.176 0.000 0.979 31 G CA 0.121 45.285 45.100 0.106 0.000 0.641 31 G HN -0.083 8.260 8.290 0.089 0.000 0.530 32 c N 0.244 118.927 118.600 0.139 0.000 2.705 32 c HA 0.066 4.796 4.570 0.109 -0.094 0.365 32 c C -0.221 173.874 174.090 0.008 0.000 1.353 32 c CA 1.713 58.078 56.329 0.060 0.000 2.339 32 c CB 0.531 42.957 42.510 -0.140 0.000 2.576 32 c HN -0.584 7.676 8.230 0.156 0.063 0.716 33 I N -5.185 115.305 120.570 -0.134 0.000 2.969 33 I HA 0.601 4.710 4.170 -0.103 0.000 0.307 33 I C -1.916 174.110 176.117 -0.152 0.000 1.149 33 I CA -2.098 59.092 61.300 -0.184 0.000 1.008 33 I CB 3.472 41.220 38.000 -0.420 0.000 1.232 33 I HN 0.697 8.802 8.210 -0.175 0.000 0.435 34 I N 2.188 122.703 120.570 -0.091 0.000 2.354 34 I HA 0.681 4.980 4.170 -0.062 -0.166 0.292 34 I C -0.008 176.062 176.117 -0.078 0.000 0.989 34 I CA -1.899 59.366 61.300 -0.057 0.000 1.188 34 I CB 0.329 38.335 38.000 0.010 0.000 1.342 34 I HN 0.146 8.309 8.210 -0.078 0.000 0.457 35 I N 3.758 124.283 120.570 -0.075 0.000 2.740 35 I HA 0.544 4.674 4.170 -0.067 0.000 0.303 35 I C -1.467 174.626 176.117 -0.039 0.000 1.044 35 I CA -3.858 57.402 61.300 -0.066 0.000 1.064 35 I CB 1.321 39.274 38.000 -0.079 0.000 1.249 35 I HN 0.432 8.602 8.210 -0.065 0.000 0.433 36 P HA -0.035 4.376 4.420 -0.015 0.000 0.222 36 P C -0.216 177.074 177.300 -0.017 0.000 1.153 36 P CA 1.085 64.174 63.100 -0.019 0.000 0.798 36 P CB 0.279 31.970 31.700 -0.016 0.000 0.796 37 G N -0.544 108.243 108.800 -0.021 0.000 2.509 37 G HA2 0.063 4.015 3.960 -0.013 0.000 0.269 37 G HA3 0.063 4.012 3.960 -0.017 0.000 0.269 37 G C -1.528 173.361 174.900 -0.018 0.000 1.416 37 G CA -1.299 43.791 45.100 -0.017 0.000 1.052 37 G HN -0.520 7.755 8.290 -0.026 0.000 0.542 38 A N -3.626 119.185 122.820 -0.015 0.000 2.508 38 A HA 0.296 4.606 4.320 -0.017 0.000 0.250 38 A C -0.234 177.342 177.584 -0.013 0.000 1.208 38 A CA 0.119 52.148 52.037 -0.014 0.000 0.960 38 A CB 1.342 20.337 19.000 -0.008 0.000 1.099 38 A HN 0.065 8.207 8.150 -0.013 0.000 0.542 39 T N 1.293 115.839 114.554 -0.013 0.000 2.947 39 T HA 0.124 4.470 4.350 -0.006 0.000 0.337 39 T C -0.321 174.375 174.700 -0.008 0.000 1.139 39 T CA -0.687 61.408 62.100 -0.008 0.000 0.992 39 T CB -0.207 68.658 68.868 -0.005 0.000 1.043 39 T HN -0.653 7.578 8.240 -0.015 0.000 0.498 40 c N 7.565 126.163 118.600 -0.004 0.000 2.637 40 c HA 0.061 4.627 4.570 -0.006 0.000 0.418 40 c C -1.015 173.094 174.090 0.032 0.000 1.319 40 c CA -1.805 54.529 56.329 0.008 0.000 1.949 40 c CB -1.418 41.100 42.510 0.015 0.000 2.639 40 c HN 0.286 8.513 8.230 -0.005 0.000 0.594 41 P HA 0.086 4.533 4.420 0.046 0.000 0.274 41 P C 0.423 177.771 177.300 0.080 0.000 1.256 41 P CA -0.577 62.566 63.100 0.073 0.000 0.795 41 P CB 0.973 32.732 31.700 0.098 0.000 1.038 42 G N -0.947 107.881 108.800 0.047 0.000 2.470 42 G HA2 -0.277 3.692 3.960 0.014 0.000 0.220 42 G HA3 -0.277 3.689 3.960 0.009 0.000 0.220 42 G C 0.157 175.053 174.900 -0.006 0.000 1.121 42 G CA 1.487 46.598 45.100 0.018 0.000 0.766 42 G HN 0.335 8.650 8.290 0.042 0.000 0.553 43 D N -3.443 116.959 120.400 0.004 0.000 2.339 43 D HA -0.138 4.415 4.640 -0.145 0.000 0.217 43 D C -1.044 175.047 176.300 -0.349 0.000 1.050 43 D CA -0.031 53.892 54.000 -0.130 0.000 0.856 43 D CB -0.915 39.811 40.800 -0.123 0.000 0.922 43 D HN 0.039 8.396 8.370 0.063 0.051 0.518 44 Y N -1.340 118.941 120.300 -0.031 0.000 2.473 44 Y HA 0.193 4.820 4.550 -0.045 -0.104 0.345 44 Y C -1.043 174.829 175.900 -0.046 0.000 0.932 44 Y CA -0.941 57.133 58.100 -0.043 0.000 1.124 44 Y CB -0.215 38.215 38.460 -0.050 0.000 1.162 44 Y HN -0.473 7.707 8.280 0.133 0.180 0.629 45 A N -0.435 122.398 122.820 0.021 0.000 2.218 45 A HA 0.031 4.365 4.320 0.023 0.000 0.209 45 A C -0.353 177.230 177.584 -0.001 0.000 1.168 45 A CA 0.384 52.426 52.037 0.009 0.000 0.804 45 A CB 0.560 19.552 19.000 -0.014 0.000 0.834 45 A HN 0.213 8.340 8.150 -0.038 0.000 0.482 46 N N 0.000 118.697 118.700 -0.006 0.000 1.763 46 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 46 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 46 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 46 N HN 0.000 8.318 8.380 0.000 0.062 0.667