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 1kzu_1_G DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.499 175.510 -0.018 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 3 Q N 0.527 120.311 119.800 -0.027 0.000 2.189 3 Q HA 0.368 4.705 4.340 -0.006 0.000 0.221 3 Q C 1.435 177.386 176.000 -0.083 0.000 0.848 3 Q CA 0.362 56.125 55.803 -0.067 0.000 1.007 3 Q CB 0.548 29.232 28.738 -0.091 0.000 1.116 3 Q HN 0.466 nan 8.270 nan 0.000 0.481 4 G N 1.645 110.433 108.800 -0.020 0.000 2.499 4 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.221 4 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.221 4 G C 1.278 176.185 174.900 0.011 0.000 1.109 4 G CA 0.466 45.583 45.100 0.028 0.000 0.749 4 G HN 0.235 nan 8.290 nan 0.000 0.568 5 K N 0.058 120.434 120.400 -0.041 0.000 2.437 5 K HA 0.253 4.570 4.320 -0.006 0.000 0.198 5 K C 1.551 178.079 176.600 -0.119 0.000 1.024 5 K CA -0.517 55.748 56.287 -0.036 0.000 1.148 5 K CB 0.201 32.688 32.500 -0.021 0.000 0.860 5 K HN 0.190 nan 8.250 nan 0.000 0.515 6 I N 0.309 120.706 120.570 -0.288 0.000 2.361 6 I HA -0.184 3.983 4.170 -0.006 0.000 0.251 6 I C 0.837 176.657 176.117 -0.495 0.000 1.133 6 I CA 1.395 62.410 61.300 -0.474 0.000 1.413 6 I CB -0.342 37.247 38.000 -0.686 0.000 1.073 6 I HN 0.303 nan 8.210 nan 0.000 0.424 7 W N 0.739 122.041 121.300 0.003 0.000 3.204 7 W HA -0.044 4.613 4.660 -0.006 0.000 0.249 7 W C 2.245 178.765 176.519 0.003 0.000 1.322 7 W CA 0.692 58.039 57.345 0.003 0.000 1.593 7 W CB -0.718 28.744 29.460 0.003 0.000 1.122 7 W HN 0.223 nan 8.180 nan 0.000 0.710 8 T N -3.709 110.905 114.554 0.100 0.000 3.051 8 T HA -0.059 4.288 4.350 -0.006 0.000 0.255 8 T C 1.486 176.210 174.700 0.041 0.000 1.085 8 T CA 1.136 63.279 62.100 0.072 0.000 1.109 8 T CB -0.569 68.323 68.868 0.040 0.000 0.921 8 T HN 0.065 nan 8.240 nan 0.000 0.488 9 V N -1.230 118.687 119.914 0.006 0.000 3.212 9 V HA 0.478 4.595 4.120 -0.006 0.000 0.244 9 V C 0.789 176.891 176.094 0.013 0.000 1.151 9 V CA -0.457 61.840 62.300 -0.005 0.000 1.119 9 V CB -0.144 31.655 31.823 -0.040 0.000 0.838 9 V HN 0.262 nan 8.190 nan 0.000 0.470 10 V N 3.003 122.928 119.914 0.018 0.000 2.370 10 V HA 0.430 4.547 4.120 -0.006 0.000 0.283 10 V C -0.108 176.139 176.094 0.255 0.000 1.023 10 V CA -0.496 61.853 62.300 0.081 0.000 0.857 10 V CB 1.187 32.992 31.823 -0.030 0.000 0.985 10 V HN 0.499 nan 8.190 nan 0.000 0.443 11 N N 8.349 127.168 118.700 0.197 0.000 2.427 11 N HA 0.104 4.841 4.740 -0.006 0.000 0.269 11 N C -0.995 174.652 175.510 0.227 0.000 1.235 11 N CA -1.661 51.499 53.050 0.183 0.000 0.934 11 N CB 1.273 39.821 38.487 0.101 0.000 1.121 11 N HN 0.360 nan 8.380 nan 0.000 0.480 12 P HA -0.105 nan 4.420 nan 0.000 0.228 12 P C 0.627 177.862 177.300 -0.108 0.000 1.151 12 P CA 0.679 63.710 63.100 -0.115 0.000 0.770 12 P CB 0.174 31.581 31.700 -0.488 0.000 0.786 13 A N -0.545 122.256 122.820 -0.031 0.000 2.067 13 A HA -0.070 4.247 4.320 -0.006 0.000 0.219 13 A C 2.068 179.652 177.584 -0.001 0.000 1.158 13 A CA 1.016 53.035 52.037 -0.030 0.000 0.661 13 A CB -0.736 18.257 19.000 -0.012 0.000 0.801 13 A HN 0.079 nan 8.150 nan 0.000 0.452 14 I N -1.333 119.260 120.570 0.039 0.000 2.900 14 I HA 0.066 4.233 4.170 -0.006 0.000 0.251 14 I C 2.648 178.820 176.117 0.092 0.000 1.102 14 I CA 1.222 62.558 61.300 0.059 0.000 1.457 14 I CB -1.868 36.175 38.000 0.072 0.000 1.285 14 I HN 0.274 nan 8.210 nan 0.000 0.459 15 G N 1.609 110.516 108.800 0.178 0.000 2.469 15 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.220 15 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.220 15 G C 1.777 176.805 174.900 0.213 0.000 1.136 15 G CA 0.788 46.070 45.100 0.303 0.000 0.759 15 G HN 0.320 nan 8.290 nan 0.000 0.562 16 I N 1.033 121.621 120.570 0.029 0.000 2.277 16 I HA -0.050 4.117 4.170 -0.006 0.000 0.243 16 I C -0.197 175.926 176.117 0.010 0.000 1.094 16 I CA 0.661 61.942 61.300 -0.031 0.000 1.393 16 I CB -0.705 37.184 38.000 -0.185 0.000 1.078 16 I HN 0.125 nan 8.210 nan 0.000 0.417 17 P HA -0.118 nan 4.420 nan 0.000 0.217 17 P C 1.489 178.809 177.300 0.033 0.000 1.150 17 P CA 1.525 64.633 63.100 0.013 0.000 0.832 17 P CB 0.024 31.729 31.700 0.008 0.000 0.787 18 A N -0.555 122.295 122.820 0.051 0.000 1.902 18 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 18 A C 2.127 179.750 177.584 0.064 0.000 1.181 18 A CA 1.469 53.541 52.037 0.057 0.000 0.623 18 A CB -1.636 17.404 19.000 0.068 0.000 0.818 18 A HN 0.169 nan 8.150 nan 0.000 0.443 19 L N -0.185 121.090 121.223 0.086 0.000 2.017 19 L HA -0.090 4.247 4.340 -0.006 0.000 0.208 19 L C 2.264 179.172 176.870 0.062 0.000 1.073 19 L CA 1.730 56.622 54.840 0.087 0.000 0.745 19 L CB -0.425 41.712 42.059 0.130 0.000 0.894 19 L HN 0.393 nan 8.230 nan 0.000 0.432 20 L N -0.711 120.542 121.223 0.050 0.000 2.093 20 L HA -0.084 4.253 4.340 -0.006 0.000 0.208 20 L C 2.550 179.440 176.870 0.034 0.000 1.085 20 L CA 1.159 56.021 54.840 0.037 0.000 0.755 20 L CB -1.470 40.603 42.059 0.023 0.000 0.904 20 L HN 0.474 nan 8.230 nan 0.000 0.435 21 G N -0.776 108.044 108.800 0.033 0.000 2.402 21 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.216 21 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.216 21 G C 1.739 176.660 174.900 0.034 0.000 1.162 21 G CA 0.866 45.984 45.100 0.030 0.000 0.777 21 G HN 0.331 nan 8.290 nan 0.000 0.539 22 S N 0.001 115.725 115.700 0.039 0.000 2.383 22 S HA -0.088 4.379 4.470 -0.006 0.000 0.227 22 S C 2.478 177.104 174.600 0.042 0.000 1.026 22 S CA 1.055 59.279 58.200 0.040 0.000 0.981 22 S CB -0.189 63.035 63.200 0.041 0.000 0.818 22 S HN 0.173 nan 8.310 nan 0.000 0.472 23 V N 1.860 121.800 119.914 0.045 0.000 2.407 23 V HA -0.164 3.953 4.120 -0.006 0.000 0.248 23 V C 2.460 178.585 176.094 0.051 0.000 1.055 23 V CA 1.982 64.310 62.300 0.048 0.000 1.049 23 V CB -1.244 30.607 31.823 0.047 0.000 0.662 23 V HN 0.515 nan 8.190 nan 0.000 0.455 24 T N -0.141 114.440 114.554 0.045 0.000 2.737 24 T HA -0.144 4.202 4.350 -0.006 0.000 0.265 24 T C 1.982 176.711 174.700 0.048 0.000 1.038 24 T CA 1.551 63.677 62.100 0.043 0.000 1.144 24 T CB -0.211 68.675 68.868 0.031 0.000 0.866 24 T HN 0.277 nan 8.240 nan 0.000 0.434 25 V N 1.575 121.515 119.914 0.044 0.000 2.332 25 V HA -0.153 3.964 4.120 -0.006 0.000 0.248 25 V C 2.398 178.527 176.094 0.059 0.000 1.055 25 V CA 1.486 63.814 62.300 0.046 0.000 1.038 25 V CB -0.635 31.212 31.823 0.039 0.000 0.651 25 V HN 0.493 nan 8.190 nan 0.000 0.450 26 I N 0.347 120.953 120.570 0.059 0.000 2.286 26 I HA -0.236 3.930 4.170 -0.006 0.000 0.248 26 I C 2.634 178.807 176.117 0.095 0.000 1.115 26 I CA 1.450 62.789 61.300 0.065 0.000 1.392 26 I CB -0.587 37.445 38.000 0.053 0.000 1.065 26 I HN 0.300 nan 8.210 nan 0.000 0.418 27 A N 0.961 123.846 122.820 0.110 0.000 1.933 27 A HA -0.144 4.173 4.320 -0.006 0.000 0.218 27 A C 2.290 180.026 177.584 0.253 0.000 1.175 27 A CA 1.364 53.510 52.037 0.181 0.000 0.628 27 A CB -0.694 18.396 19.000 0.150 0.000 0.814 27 A HN 0.374 nan 8.150 nan 0.000 0.444 28 I N -0.371 120.284 120.570 0.142 0.000 2.252 28 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 28 I C 2.365 178.581 176.117 0.165 0.000 1.102 28 I CA 0.930 62.306 61.300 0.125 0.000 1.385 28 I CB -0.288 37.752 38.000 0.067 0.000 1.064 28 I HN 0.303 nan 8.210 nan 0.000 0.414 29 L N -0.108 121.190 121.223 0.125 0.000 1.994 29 L HA -0.209 4.128 4.340 -0.006 0.000 0.208 29 L C 2.638 179.580 176.870 0.119 0.000 1.071 29 L CA 1.183 56.086 54.840 0.104 0.000 0.745 29 L CB -0.748 41.353 42.059 0.071 0.000 0.892 29 L HN 0.073 nan 8.230 nan 0.000 0.431 30 V N -0.571 119.415 119.914 0.120 0.000 2.324 30 V HA -0.342 3.775 4.120 -0.006 0.000 0.250 30 V C 2.348 178.498 176.094 0.094 0.000 1.060 30 V CA 2.022 64.369 62.300 0.079 0.000 1.042 30 V CB -0.861 30.989 31.823 0.045 0.000 0.650 30 V HN 0.440 nan 8.190 nan 0.000 0.450 31 H N -0.475 118.670 119.070 0.125 0.000 2.321 31 H HA -0.055 4.497 4.556 -0.006 0.000 0.300 31 H C 2.170 177.613 175.328 0.191 0.000 1.087 31 H CA 1.825 58.004 56.048 0.218 0.000 1.319 31 H CB -0.245 29.669 29.762 0.253 0.000 1.379 31 H HN 0.268 nan 8.280 nan 0.000 0.501 32 L N -0.392 120.977 121.223 0.243 0.000 2.083 32 L HA -0.168 4.169 4.340 -0.006 0.000 0.209 32 L C 2.700 179.620 176.870 0.084 0.000 1.083 32 L CA 0.893 55.805 54.840 0.120 0.000 0.752 32 L CB -0.549 41.570 42.059 0.100 0.000 0.899 32 L HN 0.344 nan 8.230 nan 0.000 0.433 33 A N 0.493 123.375 122.820 0.105 0.000 1.877 33 A HA -0.173 4.144 4.320 -0.006 0.000 0.216 33 A C 2.201 179.864 177.584 0.132 0.000 1.186 33 A CA 1.512 53.622 52.037 0.122 0.000 0.620 33 A CB -0.627 18.405 19.000 0.053 0.000 0.822 33 A HN 0.347 nan 8.150 nan 0.000 0.443 34 I N -0.780 119.832 120.570 0.070 0.000 2.315 34 I HA -0.208 3.959 4.170 -0.006 0.000 0.248 34 I C 2.404 178.500 176.117 -0.034 0.000 1.117 34 I CA 1.107 62.415 61.300 0.012 0.000 1.404 34 I CB -0.275 37.712 38.000 -0.021 0.000 1.071 34 I HN 0.387 nan 8.210 nan 0.000 0.419 35 L N 0.331 121.535 121.223 -0.031 0.000 2.131 35 L HA -0.157 4.180 4.340 -0.006 0.000 0.210 35 L C 2.298 178.975 176.870 -0.322 0.000 1.092 35 L CA 1.849 56.439 54.840 -0.417 0.000 0.759 35 L CB -0.380 41.284 42.059 -0.658 0.000 0.903 35 L HN 0.048 nan 8.230 nan 0.000 0.435 36 S N -1.816 113.777 115.700 -0.178 0.000 2.528 36 S HA 0.085 4.551 4.470 -0.006 0.000 0.219 36 S C 1.027 175.367 174.600 -0.434 0.000 0.985 36 S CA 0.193 58.240 58.200 -0.255 0.000 0.914 36 S CB -0.305 62.776 63.200 -0.200 0.000 0.776 36 S HN 0.577 nan 8.310 nan 0.000 0.526 37 H N 1.168 120.148 119.070 -0.150 0.000 2.767 37 H HA 0.236 4.790 4.556 -0.002 0.000 0.260 37 H C 0.227 175.456 175.328 -0.166 0.000 1.172 37 H CA 0.207 56.180 56.048 -0.125 0.000 1.048 37 H CB 0.574 30.285 29.762 -0.085 0.000 1.697 37 H HN 0.405 nan 8.280 nan 0.000 0.606 38 T N -2.145 112.288 114.554 -0.202 0.000 2.896 38 T HA 0.203 4.550 4.350 -0.006 0.000 0.297 38 T C 1.276 175.800 174.700 -0.293 0.000 1.108 38 T CA -0.364 61.537 62.100 -0.332 0.000 1.004 38 T CB 2.395 70.740 68.868 -0.872 0.000 1.159 38 T HN 0.065 nan 8.240 nan 0.000 0.499 39 T N -1.959 112.494 114.554 -0.167 0.000 3.044 39 T HA 0.026 4.372 4.350 -0.006 0.000 0.255 39 T C 1.788 176.491 174.700 0.005 0.000 1.073 39 T CA 0.350 62.414 62.100 -0.061 0.000 1.125 39 T CB -0.421 68.466 68.868 0.032 0.000 0.908 39 T HN 0.845 nan 8.240 nan 0.000 0.480 40 W N 0.256 121.577 121.300 0.036 0.000 2.402 40 W HA 0.029 4.688 4.660 -0.001 0.000 0.286 40 W C 1.636 178.218 176.519 0.106 0.000 1.221 40 W CA -0.133 57.242 57.345 0.050 0.000 1.257 40 W CB -1.021 28.449 29.460 0.016 0.000 1.120 40 W HN 0.101 nan 8.180 nan 0.000 0.551 41 F N 3.619 123.298 119.950 -0.451 0.000 2.084 41 F HA 0.044 4.569 4.527 -0.003 0.000 0.296 41 F C -0.586 174.977 175.800 -0.395 0.000 1.111 41 F CA 0.115 57.850 58.000 -0.441 0.000 1.224 41 F CB -2.083 36.422 39.000 -0.824 0.000 0.991 41 F HN -0.245 nan 8.300 nan 0.000 0.471 42 P HA -0.127 nan 4.420 nan 0.000 0.216 42 P C 1.620 178.911 177.300 -0.015 0.000 1.150 42 P CA 2.380 65.303 63.100 -0.296 0.000 0.837 42 P CB -0.311 31.264 31.700 -0.209 0.000 0.786 43 A N -1.248 121.618 122.820 0.077 0.000 1.933 43 A HA -0.247 4.070 4.320 -0.006 0.000 0.218 43 A C 2.238 179.968 177.584 0.243 0.000 1.175 43 A CA 1.421 53.552 52.037 0.156 0.000 0.628 43 A CB -1.927 17.179 19.000 0.176 0.000 0.814 43 A HN 0.151 nan 8.150 nan 0.000 0.444 44 Y N -0.643 119.762 120.300 0.174 0.000 2.165 44 Y HA -0.235 4.311 4.550 -0.007 0.000 0.286 44 Y C 1.997 178.103 175.900 0.344 0.000 1.155 44 Y CA 1.556 59.799 58.100 0.237 0.000 1.164 44 Y CB -0.446 38.178 38.460 0.274 0.000 0.978 44 Y HN 0.473 nan 8.280 nan 0.000 0.513 45 W N 0.373 121.678 121.300 0.009 0.000 2.418 45 W HA -0.094 4.561 4.660 -0.008 0.000 0.292 45 W C 2.452 178.922 176.519 -0.082 0.000 1.213 45 W CA 0.836 58.106 57.345 -0.125 0.000 1.283 45 W CB -1.198 28.230 29.460 -0.053 0.000 1.119 45 W HN 0.123 nan 8.180 nan 0.000 0.542 46 Q N -0.002 119.923 119.800 0.208 0.000 2.096 46 Q HA 0.012 4.349 4.340 -0.006 0.000 0.204 46 Q C 1.436 177.482 176.000 0.078 0.000 0.982 46 Q CA 2.011 57.885 55.803 0.117 0.000 0.850 46 Q CB -0.778 28.020 28.738 0.099 0.000 0.901 46 Q HN 0.265 nan 8.270 nan 0.000 0.422 47 G N -1.041 107.810 108.800 0.084 0.000 2.782 47 G HA2 0.081 4.038 3.960 -0.006 0.000 0.228 47 G HA3 0.081 4.038 3.960 -0.006 0.000 0.228 47 G C 0.031 174.968 174.900 0.062 0.000 1.372 47 G CA -0.109 45.028 45.100 0.061 0.000 0.862 47 G HN 1.006 nan 8.290 nan 0.000 0.547 48 G N -2.925 105.907 108.800 0.052 0.000 2.911 48 G HA2 0.567 4.524 3.960 -0.006 0.000 0.686 48 G HA3 0.567 4.524 3.960 -0.006 0.000 0.686 48 G C -0.224 174.707 174.900 0.051 0.000 1.136 48 G CA 0.575 45.703 45.100 0.046 0.000 0.764 48 G HN 2.519 nan 8.290 nan 0.000 0.626 49 V N 0.000 119.939 119.914 0.041 0.000 2.409 49 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 49 V CA 0.000 62.323 62.300 0.038 0.000 1.235 49 V CB 0.000 31.850 31.823 0.045 0.000 1.184 49 V HN 0.000 nan 8.190 nan 0.000 0.556