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 1d6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVDSLLVN GSNITPPcEL GLENETLFcL DQPRPSKEWQ PAQVILL 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 M HA 0.000 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 D N 2.927 123.340 120.400 0.022 0.000 2.097 2 D HA -0.106 4.543 4.640 0.016 0.000 0.197 2 D C 0.382 176.692 176.300 0.017 0.000 0.984 2 D CA 2.472 56.482 54.000 0.017 0.000 0.826 2 D CB 0.336 41.144 40.800 0.014 0.000 0.973 2 D HN 0.160 8.544 8.370 0.023 0.000 0.460 3 V N 1.843 121.767 119.914 0.017 0.000 2.427 3 V HA -0.094 4.033 4.120 0.012 0.000 0.268 3 V C -0.271 175.833 176.094 0.018 0.000 1.046 3 V CA 0.120 62.429 62.300 0.015 0.000 0.970 3 V CB 0.020 31.851 31.823 0.012 0.000 1.001 3 V HN -0.360 7.841 8.190 0.019 0.000 0.476 4 V N 2.282 122.206 119.914 0.016 0.000 5.998 4 V HA -0.369 3.761 4.120 0.016 0.000 0.253 4 V C -1.065 175.045 176.094 0.026 0.000 0.630 4 V CA 0.100 62.411 62.300 0.018 0.000 0.750 4 V CB -2.058 29.774 31.823 0.015 0.000 0.744 4 V HN 0.429 8.627 8.190 0.014 0.000 0.481 5 D N 3.562 123.977 120.400 0.025 0.000 2.123 5 D HA -0.345 4.318 4.640 0.038 0.000 0.200 5 D C 1.263 177.581 176.300 0.031 0.000 0.976 5 D CA 2.680 56.698 54.000 0.030 0.000 0.831 5 D CB 0.347 41.161 40.800 0.024 0.000 0.974 5 D HN 0.491 8.874 8.370 0.020 0.000 0.469 6 S N 0.373 116.087 115.700 0.024 0.000 2.383 6 S HA -0.246 4.238 4.470 0.023 0.000 0.229 6 S C 2.062 176.679 174.600 0.027 0.000 1.030 6 S CA 3.416 61.630 58.200 0.023 0.000 1.002 6 S CB -0.321 62.889 63.200 0.017 0.000 0.829 6 S HN 0.177 8.500 8.310 0.021 0.000 0.467 7 L N 0.222 121.461 121.223 0.027 0.000 2.056 7 L HA -0.204 4.152 4.340 0.027 0.000 0.207 7 L C 2.079 178.976 176.870 0.045 0.000 1.078 7 L CA 2.355 57.213 54.840 0.029 0.000 0.749 7 L CB -0.315 41.756 42.059 0.020 0.000 0.901 7 L HN -0.125 8.120 8.230 0.024 0.000 0.433 8 L N -6.329 114.929 121.223 0.057 0.000 2.622 8 L HA -0.111 4.297 4.340 0.112 0.000 0.233 8 L C 0.305 177.237 176.870 0.103 0.000 1.156 8 L CA 1.196 56.094 54.840 0.097 0.000 0.866 8 L CB -0.734 41.389 42.059 0.107 0.000 0.980 8 L HN -0.645 7.613 8.230 0.047 0.000 0.448 9 V N -8.232 111.723 119.914 0.069 0.000 2.854 9 V HA 0.235 4.395 4.120 0.066 0.000 0.236 9 V C -0.200 175.925 176.094 0.051 0.000 1.157 9 V CA -0.684 61.650 62.300 0.056 0.000 1.187 9 V CB 1.500 33.344 31.823 0.035 0.000 0.949 9 V HN -0.965 7.184 8.190 0.056 0.075 0.488 10 N N 1.746 120.470 118.700 0.041 0.000 2.402 10 N HA -0.032 4.728 4.740 0.034 0.000 0.252 10 N C 0.689 176.223 175.510 0.040 0.000 1.118 10 N CA 0.728 53.799 53.050 0.036 0.000 0.945 10 N CB -0.408 38.095 38.487 0.026 0.000 1.147 10 N HN -0.374 8.029 8.380 0.038 0.000 0.495 11 G N 5.773 114.601 108.800 0.046 0.000 4.686 11 G HA2 -0.386 3.600 3.960 0.045 0.000 0.235 11 G HA3 -0.386 3.597 3.960 0.040 0.000 0.235 11 G C -0.207 174.740 174.900 0.078 0.000 1.589 11 G CA 0.281 45.411 45.100 0.050 0.000 1.172 11 G HN 0.232 8.550 8.290 0.046 0.000 0.660 12 S N 2.574 118.331 115.700 0.095 0.000 4.152 12 S HA -0.528 4.071 4.470 0.172 -0.026 0.275 12 S C -0.505 174.199 174.600 0.172 0.000 1.862 12 S CA 1.531 59.837 58.200 0.176 0.000 4.243 12 S CB -0.707 62.620 63.200 0.212 0.000 0.213 12 S HN 0.030 8.384 8.310 0.073 0.000 0.454 13 N N 2.189 120.996 118.700 0.178 0.000 2.483 13 N HA 0.053 4.657 4.740 -0.226 0.000 0.269 13 N C 0.745 176.214 175.510 -0.070 0.000 1.209 13 N CA -0.404 52.642 53.050 -0.007 0.000 0.969 13 N CB 1.100 39.650 38.487 0.105 0.000 1.173 13 N HN -0.428 8.081 8.380 0.216 0.000 0.475 14 I N -4.234 116.237 120.570 -0.165 0.000 3.010 14 I HA -0.076 4.047 4.170 -0.077 0.000 0.271 14 I C 0.028 176.109 176.117 -0.061 0.000 1.293 14 I CA 1.018 62.252 61.300 -0.110 0.000 1.452 14 I CB -1.006 36.910 38.000 -0.140 0.000 1.082 14 I HN -0.193 7.836 8.210 -0.302 0.000 0.484 15 T N -1.128 113.402 114.554 -0.040 0.000 2.752 15 T HA 0.149 4.493 4.350 -0.010 0.000 0.295 15 T C -1.634 173.075 174.700 0.015 0.000 0.923 15 T CA -2.658 59.439 62.100 -0.004 0.000 1.112 15 T CB 0.031 68.908 68.868 0.016 0.000 0.884 15 T HN -0.611 7.533 8.240 -0.053 0.064 0.525 16 P HA 0.100 4.531 4.420 0.019 0.000 0.269 16 P C -2.250 175.073 177.300 0.038 0.000 1.215 16 P CA -1.196 61.917 63.100 0.023 0.000 0.780 16 P CB -0.272 31.439 31.700 0.017 0.000 0.898 17 P HA -0.068 4.386 4.420 0.058 0.000 0.271 17 P C -0.926 176.411 177.300 0.061 0.000 1.216 17 P CA 0.184 63.315 63.100 0.051 0.000 0.771 17 P CB 0.699 32.425 31.700 0.043 0.000 0.864 18 c N 5.648 124.303 118.600 0.091 0.000 2.547 18 c HA 0.180 4.796 4.570 0.076 0.000 0.327 18 c C -1.398 172.791 174.090 0.165 0.000 1.076 18 c CA -0.680 55.716 56.329 0.112 0.000 1.390 18 c CB 0.319 42.901 42.510 0.121 0.000 1.918 18 c HN 0.262 8.549 8.230 0.095 0.000 0.438 19 E N 5.296 125.569 120.200 0.122 0.000 2.145 19 E HA 0.078 4.516 4.350 0.148 0.000 0.262 19 E C -1.752 174.922 176.600 0.122 0.000 0.883 19 E CA -0.670 55.802 56.400 0.121 0.000 0.748 19 E CB 1.825 31.567 29.700 0.070 0.000 1.140 19 E HN 0.057 8.469 8.360 0.086 0.000 0.417 20 L N 6.373 127.704 121.223 0.180 0.000 2.296 20 L HA 0.315 4.708 4.340 0.088 0.000 0.286 20 L C -0.086 176.850 176.870 0.110 0.000 1.023 20 L CA -0.926 53.999 54.840 0.140 0.000 0.812 20 L CB 1.489 43.655 42.059 0.180 0.000 1.223 20 L HN 0.350 8.734 8.230 0.257 0.000 0.421 21 G N 4.558 113.399 108.800 0.069 0.000 2.442 21 G HA2 -0.284 3.703 3.960 0.044 0.000 0.219 21 G HA3 -0.284 3.699 3.960 0.038 0.000 0.219 21 G C 0.544 175.474 174.900 0.051 0.000 1.141 21 G CA 1.822 46.952 45.100 0.050 0.000 0.763 21 G HN 0.348 8.673 8.290 0.059 0.000 0.554 22 L N -0.640 120.619 121.223 0.059 0.000 2.013 22 L HA -0.136 4.229 4.340 0.042 0.000 0.212 22 L C 0.152 177.065 176.870 0.072 0.000 1.073 22 L CA 1.368 56.243 54.840 0.059 0.000 0.753 22 L CB -0.104 41.989 42.059 0.057 0.000 0.890 22 L HN -0.476 7.791 8.230 0.061 0.000 0.432 23 E N -2.291 117.977 120.200 0.114 0.000 2.360 23 E HA -0.087 4.308 4.350 0.075 0.000 0.269 23 E C -0.033 176.584 176.600 0.029 0.000 1.022 23 E CA 0.001 56.456 56.400 0.092 0.000 0.887 23 E CB 0.801 30.608 29.700 0.179 0.000 0.990 23 E HN -0.262 8.188 8.360 0.149 0.000 0.426 24 N N 3.972 122.671 118.700 -0.002 0.000 2.124 24 N HA -0.206 4.532 4.740 -0.004 0.000 0.189 24 N C 0.703 176.187 175.510 -0.043 0.000 1.050 24 N CA 2.071 55.111 53.050 -0.015 0.000 0.848 24 N CB 0.325 38.804 38.487 -0.013 0.000 1.027 24 N HN 0.151 8.531 8.380 -0.000 0.000 0.435 25 E N 1.713 121.870 120.200 -0.073 0.000 2.003 25 E HA 0.070 4.374 4.350 -0.078 0.000 0.279 25 E C -0.713 175.769 176.600 -0.196 0.000 1.132 25 E CA -1.092 55.245 56.400 -0.104 0.000 0.888 25 E CB -0.326 29.319 29.700 -0.092 0.000 1.056 25 E HN -0.118 8.201 8.360 -0.067 0.000 0.399 26 T N 5.043 119.492 114.554 -0.174 0.000 3.176 26 T HA 0.088 4.131 4.350 -0.512 0.000 0.301 26 T C 0.686 175.232 174.700 -0.255 0.000 1.115 26 T CA -0.960 60.982 62.100 -0.264 0.000 1.027 26 T CB -0.582 68.245 68.868 -0.069 0.000 1.063 26 T HN 0.133 8.312 8.240 -0.102 0.000 0.669 27 L N 0.315 121.293 121.223 -0.408 0.000 2.783 27 L HA 0.466 4.867 4.340 -0.119 -0.133 0.236 27 L C -0.878 175.889 176.870 -0.170 0.000 1.225 27 L CA -1.164 53.533 54.840 -0.239 0.000 1.026 27 L CB -0.773 41.180 42.059 -0.176 0.000 1.314 27 L HN -0.651 7.191 8.230 -0.647 0.000 0.489 28 F N 0.796 120.754 119.950 0.014 0.000 2.411 28 F HA 0.164 4.698 4.527 0.011 0.000 0.355 28 F C 0.701 176.509 175.800 0.013 0.000 1.117 28 F CA -0.195 57.812 58.000 0.012 0.000 1.139 28 F CB -0.452 38.554 39.000 0.009 0.000 1.120 28 F HN -0.359 7.703 8.300 -0.249 0.090 0.493 29 c N 2.106 120.814 118.600 0.180 0.000 5.885 29 c HA -0.470 4.150 4.570 0.084 0.000 0.328 29 c C -0.484 173.649 174.090 0.073 0.000 2.433 29 c CA 1.506 57.897 56.329 0.102 0.000 2.197 29 c CB -1.477 41.084 42.510 0.086 0.000 3.236 29 c HN 0.786 9.133 8.230 0.196 0.000 0.260 30 L N 3.269 124.535 121.223 0.071 0.000 2.319 30 L HA 0.062 4.436 4.340 0.057 0.000 0.280 30 L C -0.224 176.676 176.870 0.050 0.000 1.099 30 L CA -0.411 54.465 54.840 0.059 0.000 0.828 30 L CB 1.968 44.063 42.059 0.059 0.000 1.150 30 L HN -0.328 7.901 8.230 0.087 0.054 0.442 31 D N 3.713 124.151 120.400 0.064 0.000 2.349 31 D HA -0.085 4.576 4.640 0.035 0.000 0.224 31 D C -0.826 175.513 176.300 0.064 0.000 1.029 31 D CA -0.112 53.925 54.000 0.062 0.000 0.879 31 D CB 0.385 41.233 40.800 0.079 0.000 0.906 31 D HN -0.065 8.349 8.370 0.073 0.000 0.528 32 Q N -3.228 116.614 119.800 0.070 0.000 2.476 32 Q HA -0.223 4.147 4.340 0.050 0.000 0.256 32 Q C -2.793 173.257 176.000 0.083 0.000 1.269 32 Q CA -0.354 55.481 55.803 0.053 0.000 0.627 32 Q CB -0.416 28.328 28.738 0.011 0.000 0.751 32 Q HN -0.262 7.985 8.270 0.076 0.068 0.317 33 P HA -0.079 4.565 4.420 0.373 0.000 0.261 33 P C -1.298 175.838 177.300 -0.273 0.000 1.203 33 P CA 0.307 63.450 63.100 0.072 0.000 0.767 33 P CB 0.347 32.127 31.700 0.133 0.000 0.785 34 R N 2.723 122.886 120.500 -0.561 0.000 2.569 34 R HA 0.269 4.337 4.340 -0.454 0.000 0.293 34 R C -2.226 173.606 176.300 -0.779 0.000 1.186 34 R CA -1.589 54.203 56.100 -0.514 0.000 0.956 34 R CB 2.496 32.672 30.300 -0.206 0.000 1.196 34 R HN -0.077 7.841 8.270 -0.587 0.000 0.444 35 P HA 0.225 4.345 4.420 -0.500 0.000 0.281 35 P C -1.277 175.331 177.300 -1.153 0.000 1.249 35 P CA -0.864 61.802 63.100 -0.723 0.000 0.810 35 P CB 1.778 33.238 31.700 -0.401 0.000 1.008 36 S N 1.714 117.028 115.700 -0.643 0.000 2.494 36 S HA -0.052 4.104 4.470 -0.524 0.000 0.312 36 S C -0.619 173.861 174.600 -0.199 0.000 1.121 36 S CA -0.075 57.877 58.200 -0.413 0.000 1.068 36 S CB -0.657 62.443 63.200 -0.166 0.000 1.141 36 S HN 0.143 8.196 8.310 -0.430 0.000 0.527 37 K N 8.179 128.531 120.400 -0.081 0.000 2.089 37 K HA 0.237 4.593 4.320 0.060 0.000 0.314 37 K C -0.657 176.116 176.600 0.290 0.000 0.972 37 K CA -0.918 55.423 56.287 0.089 0.000 0.664 37 K CB 0.402 32.912 32.500 0.017 0.000 3.511 37 K HN -0.553 7.591 8.250 -0.178 0.000 1.238 38 E N -0.468 119.905 120.200 0.287 0.000 2.110 38 E HA -0.071 4.403 4.350 0.206 0.000 0.193 38 E C 0.425 177.195 176.600 0.284 0.000 0.950 38 E CA 1.668 58.215 56.400 0.244 0.000 0.840 38 E CB 0.486 30.257 29.700 0.118 0.000 0.809 38 E HN 0.194 8.687 8.360 0.221 0.000 0.465 39 W N -0.797 120.504 121.300 0.000 0.000 1.696 39 W HA -0.589 4.071 4.660 0.000 0.000 0.262 39 W C 0.599 177.118 176.519 0.001 0.000 0.996 39 W CA 0.792 58.137 57.345 0.000 0.000 0.977 39 W CB -2.495 26.965 29.460 -0.000 0.000 0.886 39 W HN -0.418 7.953 8.180 0.318 0.000 0.559 40 Q N 0.780 120.359 119.800 -0.368 0.000 2.061 40 Q HA -0.300 3.911 4.340 -0.215 0.000 0.204 40 Q C -0.416 175.305 176.000 -0.464 0.000 0.984 40 Q CA 4.356 59.865 55.803 -0.489 0.000 0.846 40 Q CB -1.399 26.938 28.738 -0.668 0.000 0.902 40 Q HN 0.590 8.640 8.270 -0.367 0.000 0.421 41 P HA -0.299 3.962 4.420 -0.265 0.000 0.216 41 P C 1.024 178.225 177.300 -0.165 0.000 1.154 41 P CA 2.794 65.710 63.100 -0.308 0.000 0.865 41 P CB -0.743 30.788 31.700 -0.282 0.000 0.789 42 A N -3.819 118.928 122.820 -0.121 0.000 1.877 42 A HA -0.358 3.936 4.320 -0.043 0.000 0.216 42 A C 1.937 179.490 177.584 -0.051 0.000 1.186 42 A CA 2.686 54.691 52.037 -0.054 0.000 0.620 42 A CB -0.498 18.497 19.000 -0.009 0.000 0.822 42 A HN -0.669 7.390 8.150 -0.152 0.000 0.443 43 Q N -2.951 116.812 119.800 -0.061 0.000 2.124 43 Q HA -0.284 4.039 4.340 -0.028 0.000 0.202 43 Q C 2.780 178.746 176.000 -0.057 0.000 0.977 43 Q CA 2.355 58.130 55.803 -0.048 0.000 0.850 43 Q CB 0.063 28.776 28.738 -0.041 0.000 0.901 43 Q HN -0.594 7.627 8.270 -0.081 0.000 0.429 44 V N -0.377 119.487 119.914 -0.085 0.000 2.358 44 V HA -0.315 3.767 4.120 -0.062 0.000 0.246 44 V C 1.858 177.919 176.094 -0.055 0.000 1.047 44 V CA 3.444 65.699 62.300 -0.075 0.000 1.035 44 V CB -0.050 31.712 31.823 -0.102 0.000 0.658 44 V HN -0.270 7.849 8.190 -0.117 0.000 0.452 45 I N -5.211 115.326 120.570 -0.054 0.000 3.176 45 I HA -0.177 3.973 4.170 -0.033 0.000 0.275 45 I C -0.747 175.354 176.117 -0.027 0.000 1.298 45 I CA 0.586 61.864 61.300 -0.037 0.000 1.445 45 I CB 0.451 38.431 38.000 -0.034 0.000 1.075 45 I HN -0.782 7.388 8.210 -0.067 0.000 0.482 46 L N -3.216 117.991 121.223 -0.027 0.000 2.939 46 L HA -0.348 4.064 4.340 -0.018 -0.082 0.705 46 L C -1.007 175.855 176.870 -0.013 0.000 1.098 46 L CA 0.922 55.751 54.840 -0.018 0.000 1.347 46 L CB -1.532 40.519 42.059 -0.014 0.000 1.956 46 L HN -0.768 7.245 8.230 -0.035 0.196 0.922 47 L N 0.000 121.217 121.223 -0.011 0.000 0.000 47 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 47 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 47 L CB 0.000 42.056 42.059 -0.005 0.000 0.000 47 L HN 0.000 8.222 8.230 -0.014 0.000 0.000