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 3ljm_1_B DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKCA ALESKLQALE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.681 176.600 0.135 0.000 1.382 1 E CA 0.000 56.458 56.400 0.097 0.000 0.976 1 E CB 0.000 29.768 29.700 0.114 0.000 0.812 2 W N 2.564 123.865 121.300 0.000 0.000 2.354 2 W HA -0.141 4.519 4.660 0.000 0.000 0.315 2 W C 1.779 178.298 176.519 0.000 0.000 1.206 2 W CA 2.343 59.688 57.345 0.000 0.000 1.290 2 W CB -0.089 29.371 29.460 0.000 0.000 1.152 2 W HN 0.352 nan 8.180 nan 0.000 0.489 3 E N 0.579 120.811 120.200 0.053 0.000 2.097 3 E HA -0.261 4.089 4.350 0.001 0.000 0.196 3 E C 2.161 178.685 176.600 -0.126 0.000 1.000 3 E CA 2.163 58.541 56.400 -0.036 0.000 0.804 3 E CB -0.505 29.214 29.700 0.032 0.000 0.740 3 E HN 0.153 nan 8.360 nan 0.000 0.454 4 A N 0.597 123.360 122.820 -0.095 0.000 1.930 4 A HA -0.125 4.195 4.320 0.001 0.000 0.217 4 A C 2.125 179.611 177.584 -0.163 0.000 1.175 4 A CA 1.271 53.250 52.037 -0.097 0.000 0.627 4 A CB -0.532 18.435 19.000 -0.056 0.000 0.815 4 A HN 0.392 nan 8.150 nan 0.000 0.443 5 L N -0.093 120.973 121.223 -0.262 0.000 2.131 5 L HA -0.027 4.313 4.340 0.001 0.000 0.206 5 L C 2.167 178.805 176.870 -0.386 0.000 1.087 5 L CA 1.840 56.484 54.840 -0.326 0.000 0.767 5 L CB -0.553 41.249 42.059 -0.428 0.000 0.917 5 L HN 0.473 nan 8.230 nan 0.000 0.441 6 E N -0.464 119.432 120.200 -0.506 0.000 2.085 6 E HA -0.263 4.088 4.350 0.001 0.000 0.194 6 E C 2.067 178.551 176.600 -0.194 0.000 0.994 6 E CA 1.391 57.576 56.400 -0.358 0.000 0.801 6 E CB -0.058 29.443 29.700 -0.333 0.000 0.743 6 E HN 0.499 nan 8.360 nan 0.000 0.453 7 K N 0.766 121.071 120.400 -0.159 0.000 2.097 7 K HA -0.135 4.186 4.320 0.001 0.000 0.205 7 K C 2.187 178.732 176.600 -0.090 0.000 1.050 7 K CA 0.840 57.069 56.287 -0.096 0.000 0.938 7 K CB -0.062 32.395 32.500 -0.072 0.000 0.718 7 K HN -0.054 nan 8.250 nan 0.000 0.442 8 K N 0.989 121.324 120.400 -0.108 0.000 2.026 8 K HA -0.184 4.137 4.320 0.001 0.000 0.208 8 K C 2.317 178.867 176.600 -0.082 0.000 1.048 8 K CA 1.543 57.778 56.287 -0.088 0.000 0.929 8 K CB -0.287 32.157 32.500 -0.093 0.000 0.713 8 K HN 0.183 nan 8.250 nan 0.000 0.439 9 C N 0.527 119.764 119.300 -0.105 0.000 2.429 9 C HA 0.037 4.498 4.460 0.001 0.000 0.277 9 C C 2.784 177.737 174.990 -0.060 0.000 1.262 9 C CA 1.104 60.072 59.018 -0.083 0.000 1.733 9 C CB -1.041 26.637 27.740 -0.104 0.000 2.010 9 C HN 0.609 nan 8.230 nan 0.000 0.483 10 A N 0.349 123.131 122.820 -0.063 0.000 1.902 10 A HA 0.109 4.429 4.320 0.001 0.000 0.217 10 A C 2.475 180.038 177.584 -0.034 0.000 1.181 10 A CA 2.193 54.205 52.037 -0.042 0.000 0.623 10 A CB -1.104 17.872 19.000 -0.040 0.000 0.818 10 A HN 0.838 nan 8.150 nan 0.000 0.443 11 A N -0.267 122.531 122.820 -0.038 0.000 1.898 11 A HA -0.007 4.313 4.320 0.001 0.000 0.216 11 A C 2.156 179.724 177.584 -0.027 0.000 1.181 11 A CA 1.426 53.445 52.037 -0.030 0.000 0.620 11 A CB -0.579 18.402 19.000 -0.032 0.000 0.819 11 A HN 0.467 nan 8.150 nan 0.000 0.442 12 L N -0.969 120.235 121.223 -0.031 0.000 2.083 12 L HA -0.197 4.144 4.340 0.001 0.000 0.209 12 L C 2.624 179.481 176.870 -0.020 0.000 1.083 12 L CA 1.795 56.620 54.840 -0.025 0.000 0.752 12 L CB -0.476 41.566 42.059 -0.029 0.000 0.899 12 L HN 0.569 nan 8.230 nan 0.000 0.433 13 E N -0.368 119.820 120.200 -0.021 0.000 2.077 13 E HA -0.238 4.112 4.350 0.001 0.000 0.193 13 E C 2.360 178.952 176.600 -0.012 0.000 0.989 13 E CA 1.398 57.789 56.400 -0.015 0.000 0.800 13 E CB 0.041 29.732 29.700 -0.015 0.000 0.746 13 E HN 0.269 nan 8.360 nan 0.000 0.452 14 S N 0.071 115.763 115.700 -0.013 0.000 2.348 14 S HA -0.230 4.241 4.470 0.001 0.000 0.221 14 S C 1.946 176.541 174.600 -0.009 0.000 1.033 14 S CA 1.820 60.014 58.200 -0.010 0.000 1.010 14 S CB -0.225 62.968 63.200 -0.012 0.000 0.891 14 S HN 0.225 nan 8.310 nan 0.000 0.442 15 K N 0.120 120.513 120.400 -0.011 0.000 2.063 15 K HA -0.100 4.220 4.320 0.001 0.000 0.208 15 K C 2.104 178.699 176.600 -0.007 0.000 1.048 15 K CA 1.497 57.779 56.287 -0.009 0.000 0.928 15 K CB -0.401 32.092 32.500 -0.012 0.000 0.713 15 K HN 0.345 nan 8.250 nan 0.000 0.442 16 L N 1.662 122.880 121.223 -0.008 0.000 2.046 16 L HA -0.192 4.149 4.340 0.001 0.000 0.208 16 L C 1.978 178.847 176.870 -0.002 0.000 1.077 16 L CA 1.741 56.578 54.840 -0.005 0.000 0.747 16 L CB -0.568 41.487 42.059 -0.006 0.000 0.896 16 L HN 0.276 nan 8.230 nan 0.000 0.432 17 Q N -0.679 119.120 119.800 -0.002 0.000 2.084 17 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 17 Q C 2.270 178.270 176.000 0.001 0.000 0.978 17 Q CA 1.755 57.559 55.803 0.000 0.000 0.844 17 Q CB -0.392 28.345 28.738 -0.001 0.000 0.898 17 Q HN 0.685 nan 8.270 nan 0.000 0.426 18 A N 0.655 123.475 122.820 -0.000 0.000 1.930 18 A HA -0.129 4.192 4.320 0.001 0.000 0.217 18 A C 2.025 179.610 177.584 0.001 0.000 1.175 18 A CA 0.988 53.026 52.037 0.000 0.000 0.627 18 A CB -0.553 18.446 19.000 -0.002 0.000 0.815 18 A HN 0.287 nan 8.150 nan 0.000 0.443 19 L N -0.851 120.371 121.223 -0.000 0.000 2.093 19 L HA -0.128 4.212 4.340 0.001 0.000 0.208 19 L C 2.693 179.564 176.870 0.003 0.000 1.085 19 L CA 1.340 56.179 54.840 -0.000 0.000 0.755 19 L CB -0.439 41.618 42.059 -0.003 0.000 0.904 19 L HN 0.448 nan 8.230 nan 0.000 0.435 20 E N 0.870 121.073 120.200 0.005 0.000 2.150 20 E HA -0.245 4.106 4.350 0.001 0.000 0.193 20 E C 2.075 178.685 176.600 0.017 0.000 0.985 20 E CA 1.063 57.469 56.400 0.011 0.000 0.814 20 E CB 0.153 29.860 29.700 0.012 0.000 0.752 20 E HN 0.364 nan 8.360 nan 0.000 0.466 21 K N 0.901 121.310 120.400 0.015 0.000 2.026 21 K HA -0.154 4.166 4.320 0.001 0.000 0.208 21 K C 2.099 178.711 176.600 0.020 0.000 1.048 21 K CA 1.350 57.649 56.287 0.019 0.000 0.929 21 K CB 0.031 32.539 32.500 0.013 0.000 0.713 21 K HN -0.060 nan 8.250 nan 0.000 0.439 22 K N 0.514 120.921 120.400 0.011 0.000 2.097 22 K HA -0.144 4.176 4.320 0.001 0.000 0.206 22 K C 2.095 178.698 176.600 0.004 0.000 1.049 22 K CA 0.953 57.245 56.287 0.007 0.000 0.933 22 K CB -0.161 32.340 32.500 0.002 0.000 0.717 22 K HN 0.092 nan 8.250 nan 0.000 0.442 23 L N 1.907 123.131 121.223 0.003 0.000 2.046 23 L HA -0.170 4.171 4.340 0.001 0.000 0.208 23 L C 1.969 178.834 176.870 -0.008 0.000 1.077 23 L CA 1.873 56.708 54.840 -0.009 0.000 0.747 23 L CB -0.371 41.684 42.059 -0.006 0.000 0.896 23 L HN 0.116 nan 8.230 nan 0.000 0.432 24 E N -0.165 120.056 120.200 0.036 0.000 2.077 24 E HA -0.176 4.174 4.350 0.001 0.000 0.193 24 E C 2.174 178.843 176.600 0.115 0.000 0.989 24 E CA 1.302 57.773 56.400 0.119 0.000 0.800 24 E CB -0.388 29.395 29.700 0.138 0.000 0.746 24 E HN 0.615 nan 8.360 nan 0.000 0.452 25 A N 1.294 124.150 122.820 0.060 0.000 1.902 25 A HA -0.150 4.171 4.320 0.001 0.000 0.217 25 A C 2.250 179.844 177.584 0.016 0.000 1.181 25 A CA 1.212 53.277 52.037 0.047 0.000 0.623 25 A CB -0.548 18.469 19.000 0.028 0.000 0.818 25 A HN 0.242 nan 8.150 nan 0.000 0.443 26 L N -0.003 121.213 121.223 -0.013 0.000 2.056 26 L HA -0.113 4.228 4.340 0.001 0.000 0.207 26 L C 2.229 179.050 176.870 -0.082 0.000 1.078 26 L CA 2.691 57.508 54.840 -0.037 0.000 0.749 26 L CB -0.539 41.498 42.059 -0.037 0.000 0.901 26 L HN 0.590 nan 8.230 nan 0.000 0.433 27 E N -1.769 118.332 120.200 -0.164 0.000 2.072 27 E HA -0.203 4.147 4.350 0.001 0.000 0.190 27 E C 1.585 177.966 176.600 -0.365 0.000 0.982 27 E CA 1.236 57.433 56.400 -0.339 0.000 0.803 27 E CB -0.032 29.328 29.700 -0.567 0.000 0.755 27 E HN 0.687 nan 8.360 nan 0.000 0.453 28 H N -1.412 117.657 119.070 -0.001 0.000 2.750 28 H HA 0.256 4.812 4.556 0.001 0.000 0.263 28 H C 0.821 176.149 175.328 -0.001 0.000 0.964 28 H CA 0.545 56.593 56.048 -0.001 0.000 1.205 28 H CB 0.725 30.486 29.762 -0.001 0.000 1.454 28 H HN 0.091 nan 8.280 nan 0.000 0.503 29 G N 0.000 108.853 108.800 0.088 0.000 0.000 29 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 29 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 29 G CA 0.000 45.134 45.100 0.056 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000