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 1dcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 N N 0.534 119.297 118.700 0.106 0.000 2.489 2 N HA 0.479 5.220 4.740 0.001 0.000 0.284 2 N C -0.468 175.083 175.510 0.069 0.000 1.158 2 N CA -0.610 52.482 53.050 0.069 0.000 0.965 2 N CB 0.999 39.522 38.487 0.059 0.000 1.195 2 N HN 0.736 nan 8.380 nan 0.000 0.506 3 E N 0.058 120.284 120.200 0.043 0.000 2.529 3 E HA 0.084 4.435 4.350 0.001 0.000 0.259 3 E C 0.751 177.375 176.600 0.040 0.000 0.966 3 E CA 0.884 57.306 56.400 0.037 0.000 0.937 3 E CB 0.103 29.817 29.700 0.024 0.000 0.923 3 E HN 0.825 nan 8.360 nan 0.000 0.468 4 G N 3.595 112.420 108.800 0.042 0.000 2.176 4 G HA2 -0.240 3.720 3.960 0.001 0.000 0.253 4 G HA3 -0.240 3.720 3.960 0.001 0.000 0.253 4 G C -0.137 174.787 174.900 0.040 0.000 0.979 4 G CA 0.119 45.239 45.100 0.034 0.000 0.641 4 G HN 0.593 nan 8.290 nan 0.000 0.530 5 D N 0.051 120.495 120.400 0.073 0.000 2.341 5 D HA 0.515 5.155 4.640 0.001 0.000 0.245 5 D C 0.407 176.768 176.300 0.102 0.000 1.106 5 D CA 0.094 54.141 54.000 0.079 0.000 0.905 5 D CB 1.718 42.627 40.800 0.181 0.000 1.202 5 D HN 0.178 nan 8.370 nan 0.000 0.426 6 V N 3.041 122.946 119.914 -0.015 0.000 2.495 6 V HA 0.348 4.469 4.120 0.001 0.000 0.298 6 V C -0.866 175.151 176.094 -0.130 0.000 1.031 6 V CA -0.675 61.628 62.300 0.005 0.000 0.871 6 V CB 0.884 32.691 31.823 -0.026 0.000 0.988 6 V HN 0.397 nan 8.190 nan 0.000 0.432 7 Y N 3.093 123.393 120.300 -0.000 0.000 2.446 7 Y HA 0.660 5.210 4.550 -0.000 0.000 0.345 7 Y C 0.052 175.952 175.900 -0.000 0.000 0.984 7 Y CA -0.765 57.335 58.100 -0.000 0.000 1.058 7 Y CB 2.169 40.629 38.460 -0.000 0.000 1.220 7 Y HN 0.541 nan 8.280 nan 0.000 0.455 8 K N 1.887 122.360 120.400 0.121 0.000 2.371 8 K HA 0.639 4.959 4.320 0.001 0.000 0.251 8 K C -1.536 175.109 176.600 0.074 0.000 0.934 8 K CA -0.674 55.656 56.287 0.073 0.000 0.798 8 K CB 1.648 34.163 32.500 0.026 0.000 1.204 8 K HN 0.806 nan 8.250 nan 0.000 0.427 9 C N 3.931 123.263 119.300 0.054 0.000 2.325 9 C HA 0.289 4.749 4.460 0.001 0.000 0.347 9 C C 0.923 175.930 174.990 0.027 0.000 1.263 9 C CA -0.191 58.852 59.018 0.041 0.000 1.806 9 C CB -0.357 27.402 27.740 0.032 0.000 2.405 9 C HN 1.039 nan 8.230 nan 0.000 0.537 10 E N 2.775 122.990 120.200 0.024 0.000 2.502 10 E HA -0.000 4.350 4.350 0.001 0.000 0.194 10 E C 1.358 177.966 176.600 0.013 0.000 1.062 10 E CA 0.549 56.959 56.400 0.016 0.000 0.867 10 E CB 0.264 29.973 29.700 0.014 0.000 0.888 10 E HN 0.789 nan 8.360 nan 0.000 0.510 11 L N -0.469 120.763 121.223 0.014 0.000 2.221 11 L HA 0.016 4.357 4.340 0.001 0.000 0.202 11 L C 2.383 179.259 176.870 0.010 0.000 1.074 11 L CA 0.589 55.436 54.840 0.011 0.000 0.795 11 L CB 0.033 42.099 42.059 0.010 0.000 0.960 11 L HN 0.343 nan 8.230 nan 0.000 0.458 12 C N -2.102 117.205 119.300 0.012 0.000 3.392 12 C HA 0.574 5.034 4.460 0.001 0.000 0.301 12 C C 1.638 176.635 174.990 0.011 0.000 1.354 12 C CA -0.061 58.963 59.018 0.010 0.000 1.732 12 C CB -0.057 27.689 27.740 0.010 0.000 2.269 12 C HN 0.708 nan 8.230 nan 0.000 0.673 13 G N 1.070 109.878 108.800 0.013 0.000 2.162 13 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 13 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 13 G C -0.033 174.877 174.900 0.017 0.000 0.976 13 G CA 0.660 45.768 45.100 0.013 0.000 0.655 13 G HN 0.932 nan 8.290 nan 0.000 0.533 14 Q N 0.151 119.963 119.800 0.020 0.000 2.300 14 Q HA 0.465 4.805 4.340 0.001 0.000 0.280 14 Q C -0.124 175.896 176.000 0.033 0.000 1.033 14 Q CA 0.108 55.925 55.803 0.023 0.000 0.903 14 Q CB 0.772 29.522 28.738 0.021 0.000 1.195 14 Q HN 0.344 nan 8.270 nan 0.000 0.386 15 V N 5.696 125.630 119.914 0.032 0.000 2.531 15 V HA 0.556 4.676 4.120 0.001 0.000 0.301 15 V C -0.480 175.642 176.094 0.047 0.000 1.034 15 V CA -0.705 61.620 62.300 0.042 0.000 0.865 15 V CB 1.458 33.298 31.823 0.027 0.000 0.995 15 V HN 0.682 nan 8.190 nan 0.000 0.424 16 V N 1.656 121.614 119.914 0.073 0.000 3.001 16 V HA 0.751 4.871 4.120 0.001 0.000 0.314 16 V C -0.724 175.426 176.094 0.094 0.000 1.099 16 V CA -0.920 61.421 62.300 0.069 0.000 0.989 16 V CB 2.181 34.039 31.823 0.059 0.000 1.040 16 V HN 0.799 nan 8.190 nan 0.000 0.434 17 K N 1.807 122.249 120.400 0.070 0.000 2.270 17 K HA 0.669 4.989 4.320 0.001 0.000 0.255 17 K C -1.271 175.371 176.600 0.070 0.000 0.936 17 K CA -0.712 55.621 56.287 0.077 0.000 0.809 17 K CB 2.236 34.764 32.500 0.047 0.000 1.131 17 K HN 0.742 nan 8.250 nan 0.000 0.427 18 V N 6.514 126.483 119.914 0.092 0.000 2.439 18 V HA 0.037 4.157 4.120 0.001 0.000 0.271 18 V C 1.503 177.620 176.094 0.038 0.000 1.040 18 V CA 0.028 62.362 62.300 0.057 0.000 1.002 18 V CB 0.665 32.531 31.823 0.072 0.000 1.000 18 V HN 0.811 nan 8.190 nan 0.000 0.477 19 L N 2.431 123.667 121.223 0.021 0.000 2.168 19 L HA 0.240 4.581 4.340 0.001 0.000 0.203 19 L C 0.693 177.570 176.870 0.012 0.000 1.078 19 L CA 0.938 55.788 54.840 0.016 0.000 0.780 19 L CB 0.152 42.218 42.059 0.011 0.000 0.939 19 L HN 0.593 nan 8.230 nan 0.000 0.451 20 E N 0.654 120.858 120.200 0.007 0.000 2.246 20 E HA 0.184 4.535 4.350 0.001 0.000 0.266 20 E C -1.045 175.555 176.600 -0.000 0.000 0.880 20 E CA -0.289 56.114 56.400 0.004 0.000 0.762 20 E CB 2.213 31.913 29.700 -0.000 0.000 1.180 20 E HN 0.140 nan 8.360 nan 0.000 0.416 21 E N 1.783 121.985 120.200 0.003 0.000 2.331 21 E HA 0.549 4.899 4.350 0.001 0.000 0.272 21 E C -0.355 176.240 176.600 -0.007 0.000 1.036 21 E CA -0.483 55.917 56.400 0.001 0.000 0.864 21 E CB 0.954 30.660 29.700 0.011 0.000 1.035 21 E HN 0.503 nan 8.360 nan 0.000 0.408 22 G N 1.178 109.969 108.800 -0.016 0.000 2.733 22 G HA2 0.467 4.428 3.960 0.001 0.000 0.288 22 G HA3 0.467 4.428 3.960 0.001 0.000 0.288 22 G C 0.219 175.105 174.900 -0.023 0.000 1.373 22 G CA -0.476 44.611 45.100 -0.020 0.000 0.895 22 G HN 0.553 nan 8.290 nan 0.000 0.479 23 G N -1.030 107.757 108.800 -0.021 0.000 2.939 23 G HA2 0.423 4.384 3.960 0.001 0.000 0.210 23 G HA3 0.423 4.384 3.960 0.001 0.000 0.210 23 G C 0.868 175.750 174.900 -0.029 0.000 1.160 23 G CA 0.733 45.821 45.100 -0.020 0.000 0.770 23 G HN 0.918 nan 8.290 nan 0.000 0.543 24 G N -0.289 108.487 108.800 -0.041 0.000 2.569 24 G HA2 0.414 4.375 3.960 0.001 0.000 0.249 24 G HA3 0.414 4.375 3.960 0.001 0.000 0.249 24 G C -0.425 174.430 174.900 -0.075 0.000 1.216 24 G CA -0.121 44.950 45.100 -0.049 0.000 0.845 24 G HN 0.036 nan 8.290 nan 0.000 0.568 25 T N 1.524 116.036 114.554 -0.070 0.000 2.771 25 T HA 0.315 4.665 4.350 0.001 0.000 0.291 25 T C 0.606 175.233 174.700 -0.122 0.000 0.954 25 T CA -0.122 61.923 62.100 -0.093 0.000 1.045 25 T CB 0.669 69.509 68.868 -0.048 0.000 0.917 25 T HN 0.245 nan 8.240 nan 0.000 0.484 26 L N 3.867 124.962 121.223 -0.214 0.000 2.410 26 L HA 0.405 4.745 4.340 0.001 0.000 0.273 26 L C -0.107 176.700 176.870 -0.106 0.000 1.152 26 L CA -0.368 54.355 54.840 -0.196 0.000 0.855 26 L CB 0.474 42.328 42.059 -0.342 0.000 1.129 26 L HN 0.305 nan 8.230 nan 0.000 0.463 27 V N 2.593 122.469 119.914 -0.063 0.000 2.735 27 V HA 0.500 4.620 4.120 0.001 0.000 0.310 27 V C -0.656 175.428 176.094 -0.016 0.000 1.061 27 V CA -0.578 61.705 62.300 -0.028 0.000 0.913 27 V CB 2.195 34.005 31.823 -0.023 0.000 1.005 27 V HN 0.906 nan 8.190 nan 0.000 0.428 28 C N 3.570 122.870 119.300 -0.001 0.000 2.782 28 C HA 0.542 5.002 4.460 0.001 0.000 0.328 28 C C 0.825 175.820 174.990 0.007 0.000 1.145 28 C CA -0.363 58.657 59.018 0.004 0.000 1.358 28 C CB 0.278 28.026 27.740 0.012 0.000 1.841 28 C HN 1.184 nan 8.230 nan 0.000 0.477 29 C N 3.736 123.039 119.300 0.005 0.000 4.274 29 C HA -0.075 4.386 4.460 0.001 0.000 0.297 29 C C 1.671 176.664 174.990 0.004 0.000 1.446 29 C CA 1.855 60.876 59.018 0.005 0.000 2.016 29 C CB -2.461 25.284 27.740 0.008 0.000 1.273 29 C HN 2.473 nan 8.230 nan 0.000 0.782 30 G N -0.513 108.288 108.800 0.002 0.000 2.180 30 G HA2 -0.239 3.722 3.960 0.001 0.000 0.263 30 G HA3 -0.239 3.722 3.960 0.001 0.000 0.263 30 G C -0.202 174.700 174.900 0.003 0.000 0.989 30 G CA 1.019 46.119 45.100 0.001 0.000 0.692 30 G HN 0.706 nan 8.290 nan 0.000 0.526 31 E N 0.396 120.599 120.200 0.006 0.000 2.244 31 E HA 0.404 4.755 4.350 0.001 0.000 0.266 31 E C -0.568 176.041 176.600 0.014 0.000 0.914 31 E CA -0.934 55.472 56.400 0.011 0.000 0.794 31 E CB 0.984 30.693 29.700 0.014 0.000 1.210 31 E HN 0.152 nan 8.360 nan 0.000 0.414 32 D N 1.802 122.213 120.400 0.019 0.000 2.458 32 D HA 0.053 4.693 4.640 0.001 0.000 0.243 32 D C 0.421 176.755 176.300 0.057 0.000 1.146 32 D CA 0.507 54.523 54.000 0.027 0.000 0.877 32 D CB 0.417 41.238 40.800 0.034 0.000 1.176 32 D HN 0.211 nan 8.370 nan 0.000 0.461 33 M N 0.975 120.619 119.600 0.073 0.000 2.232 33 M HA 0.115 4.595 4.480 0.001 0.000 0.321 33 M C 0.001 176.453 176.300 0.252 0.000 1.101 33 M CA -0.351 55.041 55.300 0.153 0.000 1.181 33 M CB 0.712 33.418 32.600 0.177 0.000 1.432 33 M HN -0.020 nan 8.290 nan 0.000 0.457 34 V N 2.280 122.305 119.914 0.185 0.000 2.407 34 V HA 0.179 4.299 4.120 0.001 0.000 0.278 34 V C 0.207 176.253 176.094 -0.081 0.000 1.037 34 V CA -0.762 61.589 62.300 0.085 0.000 0.900 34 V CB 1.193 33.030 31.823 0.024 0.000 0.983 34 V HN 0.693 nan 8.190 nan 0.000 0.459 35 K N 4.414 124.658 120.400 -0.261 0.000 2.402 35 K HA 0.091 4.411 4.320 0.001 0.000 0.285 35 K C 0.362 176.746 176.600 -0.360 0.000 1.054 35 K CA -0.241 55.632 56.287 -0.689 0.000 1.001 35 K CB 0.308 32.523 32.500 -0.476 0.000 0.946 35 K HN 0.581 nan 8.250 nan 0.000 0.473 36 Q N 0.000 119.585 119.800 -0.358 0.000 2.315 36 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 36 Q CA 0.000 55.693 55.803 -0.184 0.000 1.022 36 Q CB 0.000 28.658 28.738 -0.133 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481