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 3ccs_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 1.392 121.790 120.400 -0.003 0.000 2.211 2 K HA 0.320 4.640 4.320 -0.000 0.000 0.275 2 K C 0.302 176.900 176.600 -0.003 0.000 1.024 2 K CA -0.549 55.735 56.287 -0.004 0.000 0.887 2 K CB 2.014 34.512 32.500 -0.003 0.000 1.084 2 K HN 0.796 nan 8.250 nan 0.000 0.463 3 K N -0.146 120.251 120.400 -0.004 0.000 2.098 3 K HA 0.379 4.699 4.320 -0.000 0.000 0.258 3 K C 0.149 176.747 176.600 -0.003 0.000 0.973 3 K CA -0.669 55.616 56.287 -0.003 0.000 0.898 3 K CB 1.145 33.642 32.500 -0.005 0.000 1.057 3 K HN 0.522 nan 8.250 nan 0.000 0.447 4 S N 0.732 116.431 115.700 -0.001 0.000 2.707 4 S HA 0.152 4.622 4.470 -0.000 0.000 0.276 4 S C 0.939 175.538 174.600 -0.001 0.000 1.179 4 S CA -0.775 57.425 58.200 -0.001 0.000 0.992 4 S CB 1.504 64.704 63.200 0.000 0.000 1.030 4 S HN 0.842 nan 8.310 nan 0.000 0.554 5 K N 0.045 120.445 120.400 -0.001 0.000 2.057 5 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 5 K C 2.190 178.790 176.600 0.000 0.000 1.049 5 K CA 1.219 57.505 56.287 -0.001 0.000 0.931 5 K CB -0.813 31.687 32.500 -0.000 0.000 0.714 5 K HN 0.723 nan 8.250 nan 0.000 0.440 6 A N 0.504 123.324 122.820 0.001 0.000 1.855 6 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 6 A C 2.180 179.765 177.584 0.003 0.000 1.191 6 A CA 2.110 54.148 52.037 0.002 0.000 0.613 6 A CB -1.094 17.907 19.000 0.003 0.000 0.829 6 A HN 0.383 nan 8.150 nan 0.000 0.442 7 T N -0.261 114.294 114.554 0.002 0.000 2.699 7 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 7 T C 1.968 176.669 174.700 0.002 0.000 1.036 7 T CA 1.977 64.079 62.100 0.003 0.000 1.147 7 T CB -0.218 68.651 68.868 0.002 0.000 0.862 7 T HN 0.606 nan 8.240 nan 0.000 0.446 8 K N 0.769 121.169 120.400 -0.000 0.000 2.097 8 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 8 K C 2.223 178.823 176.600 -0.000 0.000 1.050 8 K CA 1.151 57.437 56.287 -0.002 0.000 0.938 8 K CB 0.031 32.529 32.500 -0.003 0.000 0.718 8 K HN 0.234 nan 8.250 nan 0.000 0.442 9 K N -0.005 120.396 120.400 0.001 0.000 2.057 9 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 9 K C 2.239 178.841 176.600 0.004 0.000 1.050 9 K CA 1.243 57.532 56.287 0.003 0.000 0.935 9 K CB -0.007 32.495 32.500 0.003 0.000 0.715 9 K HN 0.114 nan 8.250 nan 0.000 0.439 10 R N 0.811 121.313 120.500 0.005 0.000 2.062 10 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 10 R C 2.389 178.694 176.300 0.007 0.000 1.136 10 R CA 1.113 57.218 56.100 0.007 0.000 0.948 10 R CB -0.470 29.834 30.300 0.007 0.000 0.845 10 R HN 0.122 nan 8.270 nan 0.000 0.430 11 L N 0.440 121.666 121.223 0.006 0.000 2.079 11 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 11 L C 2.691 179.563 176.870 0.005 0.000 1.081 11 L CA 1.272 56.116 54.840 0.006 0.000 0.752 11 L CB -0.622 41.438 42.059 0.002 0.000 0.896 11 L HN 0.302 nan 8.230 nan 0.000 0.433 12 A N 0.132 122.953 122.820 0.003 0.000 1.858 12 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 12 A C 2.397 179.985 177.584 0.006 0.000 1.190 12 A CA 2.082 54.121 52.037 0.002 0.000 0.617 12 A CB -0.497 18.504 19.000 0.001 0.000 0.827 12 A HN 0.336 nan 8.150 nan 0.000 0.443 13 K N -0.366 120.039 120.400 0.007 0.000 2.032 13 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 13 K C 1.952 178.558 176.600 0.011 0.000 1.048 13 K CA 1.507 57.799 56.287 0.009 0.000 0.927 13 K CB -0.356 32.150 32.500 0.009 0.000 0.712 13 K HN 0.458 nan 8.250 nan 0.000 0.441 14 L N 0.977 122.207 121.223 0.012 0.000 2.043 14 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 14 L C 2.331 179.211 176.870 0.016 0.000 1.075 14 L CA 1.768 56.617 54.840 0.015 0.000 0.752 14 L CB -0.525 41.544 42.059 0.018 0.000 0.891 14 L HN 0.394 nan 8.230 nan 0.000 0.432 15 D N -0.198 120.210 120.400 0.013 0.000 2.117 15 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 15 D C 1.928 178.235 176.300 0.012 0.000 0.987 15 D CA 1.371 55.379 54.000 0.013 0.000 0.829 15 D CB -0.103 40.701 40.800 0.006 0.000 0.961 15 D HN 0.198 nan 8.370 nan 0.000 0.460 16 N N -0.590 118.116 118.700 0.010 0.000 2.270 16 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 16 N C 1.455 176.969 175.510 0.007 0.000 1.016 16 N CA 0.500 53.555 53.050 0.009 0.000 0.870 16 N CB 0.058 38.551 38.487 0.009 0.000 0.979 16 N HN 0.358 nan 8.380 nan 0.000 0.431 17 Q N -0.041 119.765 119.800 0.009 0.000 2.500 17 Q HA -0.027 4.313 4.340 -0.000 0.000 0.213 17 Q C 0.801 176.803 176.000 0.004 0.000 0.974 17 Q CA 0.528 56.334 55.803 0.006 0.000 0.918 17 Q CB -0.191 28.553 28.738 0.010 0.000 0.980 17 Q HN 0.414 nan 8.270 nan 0.000 0.505 18 N N 0.488 119.193 118.700 0.009 0.000 2.398 18 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 18 N C -0.329 175.185 175.510 0.005 0.000 1.122 18 N CA -0.300 52.757 53.050 0.013 0.000 0.866 18 N CB 0.520 39.023 38.487 0.026 0.000 0.970 18 N HN 0.111 nan 8.380 nan 0.000 0.462 19 S N -0.227 115.470 115.700 -0.004 0.000 2.632 19 S HA 0.252 4.722 4.470 -0.000 0.000 0.267 19 S C 0.178 174.758 174.600 -0.033 0.000 1.276 19 S CA -0.868 57.325 58.200 -0.012 0.000 0.998 19 S CB 2.011 65.206 63.200 -0.009 0.000 0.953 19 S HN 0.204 nan 8.310 nan 0.000 0.547 20 R N 0.020 120.496 120.500 -0.041 0.000 2.679 20 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 20 R C -0.869 175.370 176.300 -0.102 0.000 1.076 20 R CA -0.529 55.531 56.100 -0.067 0.000 1.160 20 R CB 0.232 30.498 30.300 -0.057 0.000 1.054 20 R HN 0.587 nan 8.270 nan 0.000 0.507 21 V N 6.350 126.184 119.914 -0.133 0.000 2.425 21 V HA 0.092 4.212 4.120 -0.000 0.000 0.276 21 V C -1.635 174.315 176.094 -0.239 0.000 1.017 21 V CA -1.163 61.021 62.300 -0.192 0.000 1.062 21 V CB 0.066 31.776 31.823 -0.189 0.000 0.997 21 V HN 0.859 nan 8.190 nan 0.000 0.476 22 P HA -0.092 nan 4.420 nan 0.000 0.265 22 P C 0.915 177.985 177.300 -0.385 0.000 1.167 22 P CA 0.599 63.467 63.100 -0.387 0.000 0.760 22 P CB 0.707 32.012 31.700 -0.658 0.000 0.783 23 A N 5.009 127.726 122.820 -0.173 0.000 1.903 23 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 23 A C 2.076 179.650 177.584 -0.017 0.000 1.191 23 A CA 2.066 54.068 52.037 -0.058 0.000 0.638 23 A CB -1.740 17.284 19.000 0.040 0.000 0.823 23 A HN 0.865 nan 8.150 nan 0.000 0.451 24 W N -0.112 121.187 121.300 -0.001 0.000 2.421 24 W HA -0.048 4.612 4.660 -0.000 0.000 0.270 24 W C 1.252 177.771 176.519 0.000 0.000 1.233 24 W CA 1.224 58.569 57.345 0.000 0.000 1.226 24 W CB -1.135 28.325 29.460 0.001 0.000 1.121 24 W HN 0.137 nan 8.180 nan 0.000 0.579 25 V N 2.409 122.094 119.914 -0.381 0.000 2.515 25 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 25 V C 2.771 178.815 176.094 -0.083 0.000 1.058 25 V CA 1.969 64.084 62.300 -0.309 0.000 1.064 25 V CB -0.713 30.771 31.823 -0.564 0.000 0.675 25 V HN 0.075 nan 8.190 nan 0.000 0.461 26 M N -0.441 119.110 119.600 -0.081 0.000 2.117 26 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 26 M C 2.212 178.524 176.300 0.020 0.000 1.065 26 M CA 1.933 57.214 55.300 -0.031 0.000 1.114 26 M CB -1.085 31.495 32.600 -0.033 0.000 1.361 26 M HN 0.305 nan 8.290 nan 0.000 0.408 27 L N -0.257 121.002 121.223 0.061 0.000 2.044 27 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 27 L C 2.606 179.532 176.870 0.093 0.000 1.075 27 L CA 1.110 55.998 54.840 0.080 0.000 0.747 27 L CB -0.792 41.331 42.059 0.106 0.000 0.903 27 L HN 0.299 nan 8.230 nan 0.000 0.435 28 K N 0.146 120.633 120.400 0.145 0.000 2.280 28 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 28 K C 1.728 178.384 176.600 0.094 0.000 1.047 28 K CA 1.713 58.088 56.287 0.147 0.000 0.942 28 K CB 0.072 32.729 32.500 0.262 0.000 0.739 28 K HN 0.446 nan 8.250 nan 0.000 0.457 29 T N -2.971 111.623 114.554 0.066 0.000 3.044 29 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 29 T C -0.166 174.552 174.700 0.029 0.000 1.019 29 T CA -0.051 62.074 62.100 0.041 0.000 0.921 29 T CB 0.128 69.010 68.868 0.023 0.000 1.053 29 T HN 0.131 nan 8.240 nan 0.000 0.533 30 D N 2.204 122.622 120.400 0.031 0.000 2.708 30 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 30 D C 0.286 176.595 176.300 0.014 0.000 1.146 30 D CA 1.116 55.130 54.000 0.023 0.000 0.662 30 D CB -1.251 39.563 40.800 0.022 0.000 1.059 30 D HN 0.761 nan 8.370 nan 0.000 0.428 36 N N 1.801 120.272 118.700 -0.382 0.000 2.645 36 N HA 0.086 4.826 4.740 -0.000 0.000 0.233 36 N C -0.058 175.296 175.510 -0.260 0.000 1.058 36 N CA -0.158 52.723 53.050 -0.282 0.000 0.942 36 N CB 0.397 38.799 38.487 -0.142 0.000 1.210 36 N HN 0.501 nan 8.380 nan 0.000 0.512 37 H N 1.592 120.650 119.070 -0.019 0.000 2.573 37 H HA 0.097 4.653 4.556 0.000 0.000 0.279 37 H C 0.297 175.620 175.328 -0.009 0.000 1.066 37 H CA 0.665 56.705 56.048 -0.014 0.000 1.179 37 H CB 0.363 30.116 29.762 -0.014 0.000 1.303 37 H HN 0.391 nan 8.280 nan 0.000 0.626 38 K N 0.624 121.051 120.400 0.046 0.000 2.619 38 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 38 K C -0.179 176.432 176.600 0.019 0.000 1.090 38 K CA -0.277 56.032 56.287 0.036 0.000 1.063 38 K CB 0.942 33.461 32.500 0.031 0.000 0.810 38 K HN 0.171 nan 8.250 nan 0.000 0.506 39 R N 1.838 122.343 120.500 0.009 0.000 2.449 39 R HA 0.128 4.468 4.340 -0.000 0.000 0.296 39 R C 0.029 176.348 176.300 0.031 0.000 1.047 39 R CA 0.400 56.507 56.100 0.013 0.000 1.018 39 R CB 0.510 30.810 30.300 0.000 0.000 0.962 39 R HN 0.043 nan 8.270 nan 0.000 0.428 40 R N 2.398 122.925 120.500 0.046 0.000 2.502 40 R HA 0.154 4.494 4.340 -0.000 0.000 0.300 40 R C -1.359 174.996 176.300 0.091 0.000 0.984 40 R CA -0.776 55.359 56.100 0.058 0.000 0.882 40 R CB 1.110 31.436 30.300 0.044 0.000 1.180 40 R HN 0.623 nan 8.270 nan 0.000 0.444 41 H N 3.889 122.942 119.070 -0.028 0.000 2.481 41 H HA 0.129 4.685 4.556 -0.000 0.000 0.339 41 H C 0.948 176.245 175.328 -0.052 0.000 1.131 41 H CA -0.238 55.768 56.048 -0.070 0.000 1.301 41 H CB 0.705 30.351 29.762 -0.193 0.000 1.476 41 H HN 0.726 nan 8.280 nan 0.000 0.529 42 W N 4.408 125.407 121.300 -0.501 0.000 2.425 42 W HA -0.057 4.603 4.660 0.000 0.000 0.277 42 W C 0.991 177.433 176.519 -0.129 0.000 1.231 42 W CA 0.535 57.713 57.345 -0.279 0.000 1.248 42 W CB -0.172 29.110 29.460 -0.297 0.000 1.117 42 W HN 0.546 nan 8.180 nan 0.000 0.568 43 R N 0.217 120.216 120.500 -0.835 0.000 2.072 43 R HA 0.045 4.385 4.340 -0.000 0.000 0.214 43 R C 2.709 178.900 176.300 -0.181 0.000 1.168 43 R CA 0.135 55.884 56.100 -0.584 0.000 1.020 43 R CB -0.176 29.512 30.300 -1.021 0.000 0.914 43 R HN -0.240 nan 8.270 nan 0.000 0.449 44 R N 0.988 121.443 120.500 -0.075 0.000 2.105 44 R HA 0.008 4.348 4.340 -0.000 0.000 0.239 44 R C 0.620 176.901 176.300 -0.032 0.000 1.135 44 R CA 0.964 57.020 56.100 -0.074 0.000 0.967 44 R CB -0.730 29.500 30.300 -0.117 0.000 0.861 44 R HN 0.341 nan 8.270 nan 0.000 0.442 45 N N 0.482 119.181 118.700 -0.002 0.000 2.538 45 N HA 0.105 4.845 4.740 -0.000 0.000 0.292 45 N C -0.741 174.779 175.510 0.016 0.000 1.262 45 N CA -0.302 52.754 53.050 0.010 0.000 0.976 45 N CB 1.020 39.524 38.487 0.027 0.000 1.161 45 N HN -0.011 nan 8.380 nan 0.000 0.598 46 D N -0.324 120.089 120.400 0.022 0.000 2.859 46 D HA 0.222 4.862 4.640 -0.000 0.000 0.223 46 D C -0.811 175.505 176.300 0.027 0.000 1.218 46 D CA -0.206 53.810 54.000 0.027 0.000 0.850 46 D CB 2.199 43.011 40.800 0.019 0.000 1.656 46 D HN 0.552 nan 8.370 nan 0.000 0.484 47 T N 0.063 114.635 114.554 0.030 0.000 2.889 47 T HA 0.490 4.840 4.350 -0.000 0.000 0.278 47 T C 0.151 174.863 174.700 0.021 0.000 0.995 47 T CA -0.568 61.548 62.100 0.026 0.000 0.966 47 T CB 1.405 70.290 68.868 0.028 0.000 1.237 47 T HN 0.128 nan 8.240 nan 0.000 0.591 48 D N 0.288 120.698 120.400 0.017 0.000 2.411 48 D HA 0.514 5.154 4.640 -0.000 0.000 0.251 48 D C 0.175 176.483 176.300 0.014 0.000 1.201 48 D CA 0.276 54.285 54.000 0.014 0.000 0.996 48 D CB 0.128 40.935 40.800 0.012 0.000 1.101 48 D HN 0.854 nan 8.370 nan 0.000 0.504 49 E N 0.000 120.207 120.200 0.012 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.011 0.000 0.976 49 E CB 0.000 29.706 29.700 0.010 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440