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 3i56_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 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 2.050 122.448 120.400 -0.004 0.000 2.264 2 K HA 0.258 4.578 4.320 -0.000 0.000 0.277 2 K C 0.364 176.962 176.600 -0.004 0.000 1.067 2 K CA -0.541 55.743 56.287 -0.005 0.000 0.900 2 K CB 1.953 34.450 32.500 -0.004 0.000 1.124 2 K HN 0.799 nan 8.250 nan 0.000 0.469 3 K N 0.121 120.518 120.400 -0.005 0.000 2.118 3 K HA 0.324 4.644 4.320 -0.000 0.000 0.267 3 K C 0.232 176.830 176.600 -0.003 0.000 0.991 3 K CA -0.619 55.666 56.287 -0.004 0.000 0.916 3 K CB 1.076 33.573 32.500 -0.005 0.000 1.041 3 K HN 0.471 nan 8.250 nan 0.000 0.455 4 S N 0.825 116.524 115.700 -0.002 0.000 2.713 4 S HA 0.131 4.601 4.470 -0.000 0.000 0.277 4 S C 0.952 175.551 174.600 -0.001 0.000 1.168 4 S CA -0.729 57.470 58.200 -0.001 0.000 0.994 4 S CB 1.438 64.638 63.200 -0.000 0.000 1.054 4 S HN 0.850 nan 8.310 nan 0.000 0.555 5 K N -0.026 120.373 120.400 -0.001 0.000 2.097 5 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 5 K C 2.136 178.736 176.600 0.001 0.000 1.049 5 K CA 1.207 57.493 56.287 -0.001 0.000 0.933 5 K CB -0.790 31.709 32.500 -0.000 0.000 0.717 5 K HN 0.734 nan 8.250 nan 0.000 0.442 6 A N 0.334 123.155 122.820 0.001 0.000 1.929 6 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 6 A C 2.106 179.692 177.584 0.003 0.000 1.176 6 A CA 1.855 53.894 52.037 0.002 0.000 0.628 6 A CB -0.755 18.247 19.000 0.003 0.000 0.816 6 A HN 0.357 nan 8.150 nan 0.000 0.444 7 T N -0.378 114.177 114.554 0.002 0.000 2.788 7 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 7 T C 1.964 176.665 174.700 0.002 0.000 1.044 7 T CA 1.670 63.772 62.100 0.003 0.000 1.139 7 T CB -0.133 68.736 68.868 0.002 0.000 0.867 7 T HN 0.561 nan 8.240 nan 0.000 0.454 8 K N 0.888 121.288 120.400 0.000 0.000 2.148 8 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 8 K C 2.209 178.809 176.600 0.000 0.000 1.050 8 K CA 1.071 57.357 56.287 -0.001 0.000 0.942 8 K CB 0.048 32.546 32.500 -0.003 0.000 0.724 8 K HN 0.203 nan 8.250 nan 0.000 0.446 9 K N -0.066 120.335 120.400 0.002 0.000 2.103 9 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 9 K C 2.193 178.797 176.600 0.005 0.000 1.052 9 K CA 1.076 57.365 56.287 0.004 0.000 0.945 9 K CB 0.046 32.548 32.500 0.004 0.000 0.722 9 K HN 0.090 nan 8.250 nan 0.000 0.443 10 R N 0.630 121.133 120.500 0.006 0.000 2.075 10 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 10 R C 2.311 178.616 176.300 0.009 0.000 1.126 10 R CA 1.023 57.128 56.100 0.008 0.000 0.963 10 R CB -0.303 30.002 30.300 0.008 0.000 0.858 10 R HN 0.144 nan 8.270 nan 0.000 0.435 11 L N 0.164 121.392 121.223 0.007 0.000 2.131 11 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 11 L C 2.608 179.483 176.870 0.007 0.000 1.092 11 L CA 1.038 55.883 54.840 0.008 0.000 0.759 11 L CB -0.505 41.556 42.059 0.003 0.000 0.903 11 L HN 0.261 nan 8.230 nan 0.000 0.435 12 A N -0.014 122.809 122.820 0.005 0.000 1.930 12 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 12 A C 2.395 179.984 177.584 0.009 0.000 1.175 12 A CA 1.811 53.851 52.037 0.005 0.000 0.627 12 A CB -0.341 18.661 19.000 0.004 0.000 0.815 12 A HN 0.326 nan 8.150 nan 0.000 0.443 13 K N -0.311 120.095 120.400 0.010 0.000 2.062 13 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 13 K C 1.810 178.419 176.600 0.015 0.000 1.051 13 K CA 1.009 57.303 56.287 0.012 0.000 0.941 13 K CB -0.269 32.239 32.500 0.012 0.000 0.719 13 K HN 0.448 nan 8.250 nan 0.000 0.440 14 L N 0.930 122.162 121.223 0.016 0.000 2.131 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 14 L C 2.069 178.953 176.870 0.024 0.000 1.092 14 L CA 1.403 56.255 54.840 0.020 0.000 0.759 14 L CB -0.375 41.697 42.059 0.022 0.000 0.903 14 L HN 0.332 nan 8.230 nan 0.000 0.435 15 D N -0.187 120.225 120.400 0.021 0.000 2.149 15 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 15 D C 1.963 178.276 176.300 0.022 0.000 0.972 15 D CA 1.055 55.069 54.000 0.022 0.000 0.835 15 D CB 0.029 40.837 40.800 0.014 0.000 0.966 15 D HN 0.180 nan 8.370 nan 0.000 0.476 16 N N -0.552 118.159 118.700 0.018 0.000 2.270 16 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 16 N C 1.585 177.104 175.510 0.015 0.000 1.016 16 N CA 0.478 53.538 53.050 0.016 0.000 0.870 16 N CB 0.091 38.587 38.487 0.016 0.000 0.979 16 N HN 0.307 nan 8.380 nan 0.000 0.431 17 Q N 0.150 119.959 119.800 0.015 0.000 2.291 17 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 17 Q C 0.955 176.962 176.000 0.012 0.000 0.970 17 Q CA 0.594 56.404 55.803 0.012 0.000 0.876 17 Q CB -0.185 28.562 28.738 0.015 0.000 0.935 17 Q HN 0.408 nan 8.270 nan 0.000 0.455 18 N N 1.142 119.855 118.700 0.021 0.000 2.421 18 N HA -0.029 4.711 4.740 -0.000 0.000 0.201 18 N C -0.487 175.036 175.510 0.022 0.000 1.198 18 N CA -0.299 52.768 53.050 0.028 0.000 0.838 18 N CB 0.394 38.909 38.487 0.048 0.000 1.011 18 N HN 0.113 nan 8.380 nan 0.000 0.463 19 S N -0.571 115.134 115.700 0.008 0.000 2.654 19 S HA 0.340 4.810 4.470 -0.000 0.000 0.283 19 S C 0.072 174.658 174.600 -0.023 0.000 1.180 19 S CA -0.913 57.287 58.200 -0.000 0.000 1.021 19 S CB 2.534 65.735 63.200 0.002 0.000 1.018 19 S HN 0.174 nan 8.310 nan 0.000 0.532 20 R N 0.225 120.706 120.500 -0.032 0.000 2.649 20 R HA 0.383 4.723 4.340 -0.000 0.000 0.270 20 R C -0.792 175.453 176.300 -0.092 0.000 1.105 20 R CA -0.569 55.495 56.100 -0.060 0.000 1.193 20 R CB 0.425 30.693 30.300 -0.052 0.000 1.120 20 R HN 0.636 nan 8.270 nan 0.000 0.561 21 V N 5.298 125.136 119.914 -0.126 0.000 2.446 21 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 21 V C -1.626 174.340 176.094 -0.214 0.000 1.030 21 V CA -1.115 61.075 62.300 -0.183 0.000 1.033 21 V CB 0.446 32.158 31.823 -0.185 0.000 0.993 21 V HN 0.790 nan 8.190 nan 0.000 0.477 22 P HA 0.039 nan 4.420 nan 0.000 0.266 22 P C 0.845 177.949 177.300 -0.327 0.000 1.193 22 P CA 0.166 63.074 63.100 -0.320 0.000 0.770 22 P CB 0.876 32.301 31.700 -0.459 0.000 0.836 23 A N 4.283 127.030 122.820 -0.120 0.000 1.940 23 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 23 A C 2.024 179.623 177.584 0.025 0.000 1.190 23 A CA 2.047 54.072 52.037 -0.020 0.000 0.647 23 A CB -1.680 17.359 19.000 0.065 0.000 0.821 23 A HN 0.862 nan 8.150 nan 0.000 0.457 24 W N -0.526 120.773 121.300 -0.002 0.000 2.467 24 W HA 0.022 4.682 4.660 -0.000 0.000 0.275 24 W C 1.291 177.809 176.519 -0.001 0.000 1.239 24 W CA 1.135 58.479 57.345 -0.001 0.000 1.266 24 W CB -1.129 28.330 29.460 -0.000 0.000 1.112 24 W HN 0.118 nan 8.180 nan 0.000 0.576 25 V N 2.406 122.071 119.914 -0.416 0.000 2.515 25 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 25 V C 2.753 178.771 176.094 -0.127 0.000 1.058 25 V CA 1.812 63.897 62.300 -0.358 0.000 1.064 25 V CB -0.685 30.779 31.823 -0.599 0.000 0.675 25 V HN 0.055 nan 8.190 nan 0.000 0.461 26 M N -0.608 118.926 119.600 -0.111 0.000 2.159 26 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 26 M C 2.122 178.422 176.300 -0.001 0.000 1.063 26 M CA 1.871 57.140 55.300 -0.053 0.000 1.110 26 M CB -0.907 31.664 32.600 -0.048 0.000 1.374 26 M HN 0.317 nan 8.290 nan 0.000 0.411 27 L N -0.687 120.559 121.223 0.038 0.000 2.162 27 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 27 L C 2.546 179.459 176.870 0.071 0.000 1.086 27 L CA 0.742 55.618 54.840 0.061 0.000 0.778 27 L CB -0.584 41.527 42.059 0.088 0.000 0.928 27 L HN 0.269 nan 8.230 nan 0.000 0.446 28 K N 0.317 120.780 120.400 0.105 0.000 2.148 28 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 28 K C 1.798 178.437 176.600 0.064 0.000 1.050 28 K CA 1.750 58.105 56.287 0.114 0.000 0.942 28 K CB 0.110 32.732 32.500 0.203 0.000 0.724 28 K HN 0.385 nan 8.250 nan 0.000 0.446 29 T N -2.575 112.000 114.554 0.035 0.000 3.040 29 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 29 T C -0.118 174.589 174.700 0.013 0.000 1.058 29 T CA 0.118 62.228 62.100 0.017 0.000 0.988 29 T CB 0.074 68.939 68.868 -0.006 0.000 0.993 29 T HN 0.147 nan 8.240 nan 0.000 0.519 30 D N 1.707 122.117 120.400 0.016 0.000 2.772 30 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 30 D C 0.290 176.593 176.300 0.005 0.000 1.143 30 D CA 1.041 55.049 54.000 0.013 0.000 0.700 30 D CB -1.292 39.517 40.800 0.015 0.000 1.076 30 D HN 0.747 nan 8.370 nan 0.000 0.430 36 N N 1.483 119.969 118.700 -0.356 0.000 2.439 36 N HA 0.151 4.891 4.740 -0.000 0.000 0.249 36 N C 0.106 175.442 175.510 -0.290 0.000 1.003 36 N CA -0.107 52.768 53.050 -0.291 0.000 0.942 36 N CB 0.698 39.101 38.487 -0.141 0.000 1.115 36 N HN 0.532 nan 8.380 nan 0.000 0.505 37 H N 1.711 120.770 119.070 -0.019 0.000 2.551 37 H HA 0.177 4.733 4.556 0.000 0.000 0.266 37 H C 0.241 175.564 175.328 -0.009 0.000 0.977 37 H CA 0.637 56.676 56.048 -0.014 0.000 1.163 37 H CB 0.643 30.396 29.762 -0.015 0.000 1.381 37 H HN 0.428 nan 8.280 nan 0.000 0.581 38 K N 1.128 121.566 120.400 0.063 0.000 2.681 38 K HA 0.172 4.492 4.320 -0.000 0.000 0.211 38 K C -0.204 176.412 176.600 0.027 0.000 1.075 38 K CA -0.220 56.094 56.287 0.045 0.000 1.141 38 K CB 0.617 33.140 32.500 0.038 0.000 0.896 38 K HN 0.147 nan 8.250 nan 0.000 0.470 39 R N 1.955 122.466 120.500 0.019 0.000 2.351 39 R HA 0.123 4.463 4.340 -0.000 0.000 0.318 39 R C -0.008 176.315 176.300 0.038 0.000 1.055 39 R CA 0.174 56.286 56.100 0.020 0.000 0.968 39 R CB 0.499 30.800 30.300 0.002 0.000 0.974 39 R HN 0.088 nan 8.270 nan 0.000 0.439 40 R N 2.550 123.083 120.500 0.056 0.000 2.480 40 R HA 0.182 4.522 4.340 -0.000 0.000 0.306 40 R C -1.253 175.116 176.300 0.116 0.000 0.958 40 R CA -0.773 55.368 56.100 0.069 0.000 0.861 40 R CB 1.118 31.451 30.300 0.054 0.000 1.171 40 R HN 0.558 nan 8.270 nan 0.000 0.445 41 H N 3.824 122.880 119.070 -0.023 0.000 2.502 41 H HA 0.171 4.727 4.556 -0.000 0.000 0.338 41 H C 0.854 176.153 175.328 -0.049 0.000 1.155 41 H CA -0.533 55.472 56.048 -0.072 0.000 1.237 41 H CB 0.721 30.361 29.762 -0.203 0.000 1.534 41 H HN 0.718 nan 8.280 nan 0.000 0.523 42 W N 3.836 124.840 121.300 -0.493 0.000 2.402 42 W HA -0.044 4.616 4.660 0.000 0.000 0.286 42 W C 1.156 177.561 176.519 -0.191 0.000 1.221 42 W CA 0.588 57.754 57.345 -0.299 0.000 1.257 42 W CB -0.304 28.977 29.460 -0.298 0.000 1.120 42 W HN 0.533 nan 8.180 nan 0.000 0.551 43 R N 0.214 120.207 120.500 -0.846 0.000 2.074 43 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 43 R C 2.746 178.928 176.300 -0.197 0.000 1.137 43 R CA 0.360 56.139 56.100 -0.534 0.000 0.998 43 R CB -0.131 29.607 30.300 -0.937 0.000 0.895 43 R HN -0.208 nan 8.270 nan 0.000 0.442 44 R N 0.780 121.221 120.500 -0.098 0.000 2.066 44 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 44 R C 0.444 176.729 176.300 -0.025 0.000 1.131 44 R CA 0.922 56.994 56.100 -0.048 0.000 0.955 44 R CB -0.633 29.638 30.300 -0.049 0.000 0.851 44 R HN 0.301 nan 8.270 nan 0.000 0.432 45 N N 1.063 119.761 118.700 -0.004 0.000 2.482 45 N HA 0.077 4.817 4.740 -0.000 0.000 0.279 45 N C -0.995 174.522 175.510 0.011 0.000 1.182 45 N CA -0.334 52.721 53.050 0.009 0.000 0.969 45 N CB 1.288 39.791 38.487 0.027 0.000 1.201 45 N HN -0.067 nan 8.380 nan 0.000 0.523 46 D N -0.282 120.128 120.400 0.017 0.000 2.498 46 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 46 D C -0.341 175.974 176.300 0.025 0.000 1.070 46 D CA -0.362 53.652 54.000 0.022 0.000 0.842 46 D CB 1.330 42.140 40.800 0.016 0.000 1.361 46 D HN 0.476 nan 8.370 nan 0.000 0.484 47 T N 0.488 115.060 114.554 0.029 0.000 2.849 47 T HA 0.484 4.834 4.350 -0.000 0.000 0.276 47 T C 0.242 174.954 174.700 0.021 0.000 0.971 47 T CA -0.716 61.400 62.100 0.027 0.000 0.949 47 T CB 0.894 69.780 68.868 0.030 0.000 1.093 47 T HN 0.126 nan 8.240 nan 0.000 0.545 48 D N 0.227 120.638 120.400 0.018 0.000 2.411 48 D HA 0.515 5.155 4.640 -0.000 0.000 0.251 48 D C 0.262 176.570 176.300 0.013 0.000 1.201 48 D CA 0.150 54.158 54.000 0.014 0.000 0.996 48 D CB 0.237 41.045 40.800 0.012 0.000 1.101 48 D HN 0.861 nan 8.370 nan 0.000 0.504 49 E N 0.000 120.207 120.200 0.011 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 0.010 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440