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 3i1t_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 1.064 121.469 120.400 0.008 0.000 2.375 2 K HA 0.752 5.072 4.320 0.000 0.000 0.249 2 K C -0.204 176.397 176.600 0.002 0.000 0.942 2 K CA -0.336 55.953 56.287 0.002 0.000 0.806 2 K CB 3.061 35.560 32.500 -0.003 0.000 1.227 2 K HN 0.676 nan 8.250 nan 0.000 0.430 3 V N -0.631 119.283 119.914 -0.000 0.000 5.444 3 V HA 0.644 4.764 4.120 0.000 0.000 0.274 3 V C 0.127 176.219 176.094 -0.003 0.000 1.471 3 V CA -0.602 61.698 62.300 -0.000 0.000 0.701 3 V CB 0.011 31.834 31.823 0.000 0.000 1.362 3 V HN 0.981 nan 8.190 nan 0.000 0.406 4 R N -2.311 118.187 120.500 -0.003 0.000 4.280 4 R HA -0.001 4.339 4.340 0.000 0.000 0.275 4 R C 0.362 176.660 176.300 -0.003 0.000 0.326 4 R CA 0.100 56.198 56.100 -0.004 0.000 0.941 4 R CB -1.624 28.672 30.300 -0.006 0.000 1.245 4 R HN 1.127 nan 8.270 nan 0.000 0.427 5 A N 0.653 123.471 122.820 -0.004 0.000 1.887 5 A HA 0.105 4.425 4.320 0.000 0.000 0.210 5 A C 0.857 178.439 177.584 -0.004 0.000 1.221 5 A CA 1.254 53.289 52.037 -0.003 0.000 0.635 5 A CB -0.021 18.977 19.000 -0.003 0.000 0.881 5 A HN 0.598 nan 8.150 nan 0.000 0.456 6 S N -0.154 115.543 115.700 -0.006 0.000 2.481 6 S HA 0.289 4.759 4.470 0.000 0.000 0.282 6 S C 0.667 175.262 174.600 -0.008 0.000 1.243 6 S CA 0.218 58.414 58.200 -0.007 0.000 1.078 6 S CB 0.787 63.981 63.200 -0.009 0.000 0.916 6 S HN 0.484 nan 8.310 nan 0.000 0.495 7 V N 5.764 125.674 119.914 -0.006 0.000 2.988 7 V HA 0.311 4.431 4.120 0.000 0.000 0.223 7 V C 0.514 176.605 176.094 -0.005 0.000 1.144 7 V CA 1.240 63.537 62.300 -0.004 0.000 1.242 7 V CB -0.788 31.035 31.823 0.000 0.000 1.073 7 V HN 1.199 nan 8.190 nan 0.000 0.508 8 K N 0.860 121.259 120.400 -0.001 0.000 1.230 8 K HA -0.258 4.062 4.320 0.000 0.000 0.741 8 K C -0.640 175.963 176.600 0.004 0.000 1.952 8 K CA 1.333 57.620 56.287 0.000 0.000 1.413 8 K CB -1.174 31.323 32.500 -0.005 0.000 2.455 8 K HN 0.589 nan 8.250 nan 0.000 0.451 9 K N 0.463 120.869 120.400 0.010 0.000 2.087 9 K HA 0.456 4.776 4.320 0.000 0.000 0.255 9 K C 0.613 177.219 176.600 0.011 0.000 0.988 9 K CA -0.537 55.766 56.287 0.027 0.000 0.915 9 K CB 0.818 33.341 32.500 0.038 0.000 1.043 9 K HN 0.576 nan 8.250 nan 0.000 0.457 10 L N -0.555 120.685 121.223 0.028 0.000 2.672 10 L HA 0.302 4.642 4.340 0.000 0.000 0.236 10 L C 0.218 177.127 176.870 0.064 0.000 1.092 10 L CA -0.429 54.376 54.840 -0.058 0.000 0.887 10 L CB 0.328 42.150 42.059 -0.395 0.000 1.168 10 L HN 0.936 nan 8.230 nan 0.000 0.502 11 C N -1.932 117.474 119.300 0.176 0.000 3.321 11 C HA 0.332 4.792 4.460 0.000 0.000 0.329 11 C C 1.572 176.615 174.990 0.088 0.000 1.394 11 C CA -0.986 58.124 59.018 0.153 0.000 1.291 11 C CB 1.672 29.554 27.740 0.237 0.000 1.606 11 C HN 0.523 nan 8.230 nan 0.000 0.463 12 R N 1.028 121.558 120.500 0.051 0.000 2.285 12 R HA -0.036 4.304 4.340 0.000 0.000 0.213 12 R C 0.875 177.186 176.300 0.018 0.000 1.068 12 R CA 1.900 58.017 56.100 0.029 0.000 1.004 12 R CB -0.553 29.758 30.300 0.018 0.000 0.873 12 R HN 0.815 nan 8.270 nan 0.000 0.467 13 N N 0.213 118.919 118.700 0.011 0.000 2.320 13 N HA 0.106 4.846 4.740 0.000 0.000 0.237 13 N C -0.813 174.690 175.510 -0.011 0.000 1.129 13 N CA -0.608 52.433 53.050 -0.015 0.000 0.854 13 N CB 0.386 38.842 38.487 -0.051 0.000 1.083 13 N HN 0.213 nan 8.380 nan 0.000 0.504 14 C N -0.289 119.027 119.300 0.027 0.000 2.354 14 C HA 0.406 4.866 4.460 0.000 0.000 0.381 14 C C 1.464 176.469 174.990 0.025 0.000 1.240 14 C CA -0.513 58.529 59.018 0.040 0.000 2.089 14 C CB 1.991 29.782 27.740 0.085 0.000 2.234 14 C HN 0.432 nan 8.230 nan 0.000 0.544 15 K N -0.078 120.336 120.400 0.024 0.000 2.431 15 K HA 0.462 4.782 4.320 0.000 0.000 0.213 15 K C -0.127 176.483 176.600 0.016 0.000 1.258 15 K CA 0.292 56.588 56.287 0.016 0.000 0.845 15 K CB -0.200 32.306 32.500 0.010 0.000 1.498 15 K HN 0.661 nan 8.250 nan 0.000 0.451 16 I N 1.729 122.310 120.570 0.017 0.000 8.455 16 I HA -0.193 3.977 4.170 0.000 0.000 0.126 16 I C -1.446 174.677 176.117 0.010 0.000 1.855 16 I CA 0.651 61.959 61.300 0.013 0.000 2.041 16 I CB -0.568 37.440 38.000 0.013 0.000 3.831 16 I HN 0.158 nan 8.210 nan 0.000 0.170 17 V N 3.159 123.078 119.914 0.008 0.000 2.823 17 V HA 0.348 4.468 4.120 0.000 0.000 0.296 17 V C -0.087 176.010 176.094 0.005 0.000 1.250 17 V CA -1.206 61.097 62.300 0.006 0.000 0.939 17 V CB 1.715 33.541 31.823 0.006 0.000 1.062 17 V HN 0.686 nan 8.190 nan 0.000 0.433 18 K N 2.845 123.248 120.400 0.004 0.000 2.402 18 K HA 0.163 4.483 4.320 0.000 0.000 0.279 18 K C 0.346 176.948 176.600 0.004 0.000 1.082 18 K CA 0.165 56.454 56.287 0.004 0.000 1.080 18 K CB 0.234 32.736 32.500 0.003 0.000 0.899 18 K HN 0.713 nan 8.250 nan 0.000 0.469 19 R N 4.470 124.972 120.500 0.004 0.000 3.463 19 R HA 0.046 4.386 4.340 0.000 0.000 0.303 19 R C -0.725 175.577 176.300 0.003 0.000 1.370 19 R CA 0.017 56.120 56.100 0.003 0.000 1.524 19 R CB -0.000 30.302 30.300 0.004 0.000 1.389 19 R HN 0.895 nan 8.270 nan 0.000 0.640 20 D N -1.399 119.003 120.400 0.002 0.000 3.894 20 D HA -0.132 4.508 4.640 0.000 0.000 0.214 20 D C 0.722 177.023 176.300 0.002 0.000 0.635 20 D CA 1.073 55.074 54.000 0.002 0.000 1.774 20 D CB -1.066 39.735 40.800 0.002 0.000 1.175 20 D HN 0.444 nan 8.370 nan 0.000 0.602 21 G N 0.494 109.295 108.800 0.002 0.000 2.626 21 G HA2 0.372 4.332 3.960 0.000 0.000 0.193 21 G HA3 0.372 4.332 3.960 0.000 0.000 0.193 21 G C 0.288 175.190 174.900 0.002 0.000 1.195 21 G CA 0.742 45.843 45.100 0.002 0.000 0.864 21 G HN 0.522 nan 8.290 nan 0.000 0.790 22 V N 1.109 121.024 119.914 0.002 0.000 2.389 22 V HA 0.506 4.626 4.120 0.000 0.000 0.264 22 V C 0.254 176.350 176.094 0.004 0.000 1.049 22 V CA -1.062 61.239 62.300 0.003 0.000 0.932 22 V CB 0.574 32.399 31.823 0.003 0.000 1.011 22 V HN 0.201 nan 8.190 nan 0.000 0.475 23 I N 5.737 126.309 120.570 0.004 0.000 2.453 23 I HA 0.222 4.392 4.170 0.000 0.000 0.300 23 I C 0.959 177.079 176.117 0.006 0.000 1.159 23 I CA 0.387 61.689 61.300 0.004 0.000 1.379 23 I CB -0.485 37.517 38.000 0.004 0.000 1.460 23 I HN 0.646 nan 8.210 nan 0.000 0.601 24 R N 4.313 124.818 120.500 0.007 0.000 2.532 24 R HA 0.703 5.043 4.340 0.000 0.000 0.272 24 R C -0.783 175.524 176.300 0.013 0.000 1.032 24 R CA -0.852 55.254 56.100 0.009 0.000 1.089 24 R CB 1.807 32.112 30.300 0.009 0.000 1.098 24 R HN 0.267 nan 8.270 nan 0.000 0.526 25 V N 3.692 123.617 119.914 0.017 0.000 2.444 25 V HA 0.350 4.470 4.120 0.000 0.000 0.294 25 V C -0.309 175.802 176.094 0.029 0.000 1.022 25 V CA -0.709 61.606 62.300 0.025 0.000 0.850 25 V CB 1.614 33.456 31.823 0.032 0.000 0.992 25 V HN 0.538 nan 8.190 nan 0.000 0.426 26 I N 3.724 124.308 120.570 0.024 0.000 2.377 26 I HA 0.430 4.600 4.170 0.000 0.000 0.293 26 I C -0.057 176.072 176.117 0.019 0.000 0.987 26 I CA -0.187 61.125 61.300 0.020 0.000 1.185 26 I CB 1.488 39.494 38.000 0.010 0.000 1.341 26 I HN 0.617 nan 8.210 nan 0.000 0.455 27 C N 4.689 123.997 119.300 0.013 0.000 2.455 27 C HA 0.480 4.940 4.460 0.000 0.000 0.320 27 C C 1.418 176.379 174.990 -0.047 0.000 1.226 27 C CA -0.251 58.755 59.018 -0.021 0.000 1.569 27 C CB 1.235 28.956 27.740 -0.032 0.000 2.200 27 C HN 0.952 nan 8.230 nan 0.000 0.491 28 S N 2.945 118.608 115.700 -0.061 0.000 2.511 28 S HA 0.176 4.646 4.470 0.000 0.000 0.214 28 S C 1.259 175.815 174.600 -0.074 0.000 0.997 28 S CA 0.540 58.709 58.200 -0.053 0.000 0.908 28 S CB 0.173 63.351 63.200 -0.035 0.000 0.803 28 S HN 0.949 nan 8.310 nan 0.000 0.504 29 A N 1.877 124.623 122.820 -0.123 0.000 1.843 29 A HA 0.281 4.601 4.320 0.000 0.000 0.213 29 A C 0.988 178.480 177.584 -0.154 0.000 1.239 29 A CA 0.566 52.518 52.037 -0.141 0.000 0.606 29 A CB -0.060 18.829 19.000 -0.185 0.000 0.903 29 A HN 0.363 nan 8.150 nan 0.000 0.455 30 E N -0.969 119.075 120.200 -0.261 0.000 2.195 30 E HA 0.362 4.712 4.350 0.000 0.000 0.271 30 E C -2.123 174.427 176.600 -0.085 0.000 0.923 30 E CA -1.939 54.360 56.400 -0.169 0.000 0.790 30 E CB 1.596 31.188 29.700 -0.181 0.000 1.155 30 E HN 0.044 nan 8.360 nan 0.000 0.402 31 P HA -0.003 nan 4.420 nan 0.000 0.222 31 P C 0.994 178.331 177.300 0.062 0.000 1.153 31 P CA 0.926 64.037 63.100 0.018 0.000 0.798 31 P CB 0.494 32.202 31.700 0.014 0.000 0.796 32 K N -0.569 119.893 120.400 0.102 0.000 2.020 32 K HA -0.208 4.112 4.320 0.000 0.000 0.212 32 K C 2.067 178.760 176.600 0.155 0.000 1.050 32 K CA 1.460 57.822 56.287 0.125 0.000 0.929 32 K CB -0.778 31.810 32.500 0.147 0.000 0.714 32 K HN 0.411 nan 8.250 nan 0.000 0.443 33 H N 0.656 119.726 119.070 -0.000 0.000 2.492 33 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 33 H C 0.871 176.199 175.328 -0.000 0.000 1.095 33 H CA 0.445 56.493 56.048 -0.000 0.000 1.281 33 H CB -0.031 29.731 29.762 -0.000 0.000 1.374 33 H HN 0.132 nan 8.280 nan 0.000 0.545 34 K N 2.163 122.638 120.400 0.125 0.000 2.451 34 K HA -0.034 4.286 4.320 0.000 0.000 0.280 34 K C -0.239 176.387 176.600 0.044 0.000 1.020 34 K CA 0.216 56.542 56.287 0.067 0.000 1.008 34 K CB 0.368 32.894 32.500 0.043 0.000 0.917 34 K HN 0.348 nan 8.250 nan 0.000 0.478 35 Q N 3.458 123.277 119.800 0.032 0.000 2.435 35 Q HA 0.427 4.767 4.340 0.000 0.000 0.282 35 Q C -1.289 174.719 176.000 0.013 0.000 1.020 35 Q CA -1.249 54.564 55.803 0.017 0.000 0.820 35 Q CB 2.002 30.745 28.738 0.009 0.000 1.436 35 Q HN 0.545 nan 8.270 nan 0.000 0.395 36 R N 0.742 121.247 120.500 0.008 0.000 2.912 36 R HA 0.406 4.746 4.340 0.000 0.000 0.262 36 R C -1.345 174.958 176.300 0.004 0.000 1.057 36 R CA -0.207 55.897 56.100 0.007 0.000 0.981 36 R CB 1.955 32.259 30.300 0.006 0.000 1.201 36 R HN 0.909 nan 8.270 nan 0.000 0.484 37 Q N 0.022 119.824 119.800 0.003 0.000 3.243 37 Q HA -0.151 4.189 4.340 0.000 0.000 0.024 37 Q C -0.941 175.060 176.000 0.002 0.000 1.715 37 Q CA 1.081 56.885 55.803 0.002 0.000 0.236 37 Q CB -0.649 28.090 28.738 0.001 0.000 0.647 37 Q HN 1.123 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.801 108.800 0.001 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.100 45.100 0.000 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000