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 3ol0_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXXXXXXXXX XPVLLKSTET GQYLRINPDG TVDGTRDRSD PHIQFQISPE DATA SEQUENCE G 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.019 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.770 29.762 0.014 0.000 1.292 12 V N -1.266 118.718 119.914 0.117 0.000 3.074 12 V HA 0.797 4.927 4.120 0.018 0.000 0.314 12 V C -0.671 175.525 176.094 0.170 0.000 1.117 12 V CA -0.998 61.376 62.300 0.124 0.000 1.014 12 V CB 2.091 33.985 31.823 0.118 0.000 1.057 12 V HN 0.490 nan 8.190 nan 0.000 0.438 13 L N 2.321 123.636 121.223 0.154 0.000 2.325 13 L HA 0.626 4.976 4.340 0.018 0.000 0.278 13 L C -0.811 176.194 176.870 0.224 0.000 1.023 13 L CA -0.639 54.329 54.840 0.213 0.000 0.811 13 L CB 1.745 43.906 42.059 0.170 0.000 1.249 13 L HN 0.518 nan 8.230 nan 0.000 0.431 14 L N 3.454 124.824 121.223 0.245 0.000 2.337 14 L HA 0.465 4.815 4.340 0.018 0.000 0.269 14 L C -0.284 176.660 176.870 0.123 0.000 1.018 14 L CA -0.283 54.616 54.840 0.100 0.000 0.876 14 L CB 1.180 43.190 42.059 -0.082 0.000 1.236 14 L HN 0.541 nan 8.230 nan 0.000 0.436 15 K N 2.162 122.595 120.400 0.057 0.000 2.265 15 K HA 0.325 4.656 4.320 0.018 0.000 0.267 15 K C 0.012 176.540 176.600 -0.121 0.000 0.994 15 K CA -0.355 55.855 56.287 -0.128 0.000 0.860 15 K CB 1.714 34.068 32.500 -0.244 0.000 1.099 15 K HN 0.438 nan 8.250 nan 0.000 0.448 16 S N 2.808 118.426 115.700 -0.137 0.000 2.498 16 S HA -0.033 4.447 4.470 0.018 0.000 0.281 16 S C 1.336 175.874 174.600 -0.104 0.000 1.265 16 S CA 0.117 58.258 58.200 -0.098 0.000 1.071 16 S CB 0.571 63.722 63.200 -0.081 0.000 0.894 16 S HN 0.761 nan 8.310 nan 0.000 0.491 17 T N 2.171 116.682 114.554 -0.072 0.000 2.867 17 T HA -0.091 4.269 4.350 0.018 0.000 0.268 17 T C 1.430 176.096 174.700 -0.056 0.000 1.057 17 T CA 1.305 63.368 62.100 -0.062 0.000 1.136 17 T CB -0.358 68.486 68.868 -0.041 0.000 0.874 17 T HN 0.685 nan 8.240 nan 0.000 0.466 18 E N 1.802 121.972 120.200 -0.050 0.000 2.112 18 E HA -0.049 4.312 4.350 0.018 0.000 0.190 18 E C 2.086 178.660 176.600 -0.043 0.000 0.979 18 E CA 1.563 57.939 56.400 -0.039 0.000 0.814 18 E CB -0.187 29.494 29.700 -0.032 0.000 0.762 18 E HN 0.766 nan 8.360 nan 0.000 0.460 19 T N -4.579 109.941 114.554 -0.055 0.000 3.040 19 T HA 0.342 4.702 4.350 0.018 0.000 0.266 19 T C 1.402 176.055 174.700 -0.078 0.000 1.005 19 T CA 0.275 62.343 62.100 -0.054 0.000 0.906 19 T CB 0.593 69.435 68.868 -0.043 0.000 1.082 19 T HN 0.266 nan 8.240 nan 0.000 0.531 20 G N 1.628 110.357 108.800 -0.119 0.000 2.155 20 G HA2 -0.266 3.705 3.960 0.018 0.000 0.257 20 G HA3 -0.266 3.705 3.960 0.018 0.000 0.257 20 G C -0.193 174.535 174.900 -0.287 0.000 0.983 20 G CA 0.251 45.239 45.100 -0.187 0.000 0.676 20 G HN 0.692 nan 8.290 nan 0.000 0.528 21 Q N -0.759 118.911 119.800 -0.217 0.000 2.235 21 Q HA 0.579 4.929 4.340 0.018 0.000 0.250 21 Q C -0.487 175.376 176.000 -0.228 0.000 0.909 21 Q CA -0.601 55.100 55.803 -0.169 0.000 0.910 21 Q CB 0.941 29.652 28.738 -0.046 0.000 1.223 21 Q HN 0.448 nan 8.270 nan 0.000 0.432 22 Y N 0.922 121.249 120.300 0.045 0.000 2.310 22 Y HA 0.214 4.773 4.550 0.016 0.000 0.326 22 Y C 0.103 176.055 175.900 0.088 0.000 1.151 22 Y CA -0.912 57.228 58.100 0.067 0.000 1.195 22 Y CB 0.665 39.178 38.460 0.088 0.000 1.210 22 Y HN 0.491 nan 8.280 nan 0.000 0.483 23 L N 4.307 125.676 121.223 0.243 0.000 2.485 23 L HA 0.252 4.603 4.340 0.018 0.000 0.275 23 L C -0.151 176.961 176.870 0.403 0.000 1.207 23 L CA 0.251 55.215 54.840 0.207 0.000 0.855 23 L CB 0.229 42.290 42.059 0.004 0.000 1.114 23 L HN 0.778 nan 8.230 nan 0.000 0.485 24 R N 4.788 125.493 120.500 0.342 0.000 2.584 24 R HA 0.569 4.919 4.340 0.018 0.000 0.276 24 R C -1.701 174.759 176.300 0.267 0.000 1.046 24 R CA -0.632 55.654 56.100 0.310 0.000 0.906 24 R CB 1.117 31.527 30.300 0.183 0.000 1.215 24 R HN 0.696 nan 8.270 nan 0.000 0.449 25 I N 4.210 124.906 120.570 0.210 0.000 2.330 25 I HA 0.260 4.441 4.170 0.018 0.000 0.289 25 I C -0.022 176.134 176.117 0.065 0.000 1.001 25 I CA -0.963 60.417 61.300 0.133 0.000 1.193 25 I CB 1.454 39.531 38.000 0.129 0.000 1.345 25 I HN 0.557 nan 8.210 nan 0.000 0.461 26 N N 7.623 126.309 118.700 -0.023 0.000 2.354 26 N HA 0.152 4.903 4.740 0.018 0.000 0.246 26 N C -1.626 173.775 175.510 -0.181 0.000 1.285 26 N CA -1.139 51.788 53.050 -0.204 0.000 0.925 26 N CB 0.601 38.998 38.487 -0.150 0.000 1.174 26 N HN 0.270 nan 8.380 nan 0.000 0.478 27 P HA -0.159 nan 4.420 nan 0.000 0.217 27 P C 0.464 177.743 177.300 -0.034 0.000 1.148 27 P CA 1.422 64.466 63.100 -0.093 0.000 0.834 27 P CB 0.072 31.709 31.700 -0.104 0.000 0.783 28 D N -2.435 117.934 120.400 -0.051 0.000 2.340 28 D HA 0.089 4.740 4.640 0.018 0.000 0.220 28 D C 1.420 177.716 176.300 -0.006 0.000 1.039 28 D CA 0.685 54.671 54.000 -0.022 0.000 0.866 28 D CB -0.802 39.983 40.800 -0.024 0.000 0.913 28 D HN 0.250 nan 8.370 nan 0.000 0.523 29 G N -0.008 108.792 108.800 -0.001 0.000 2.194 29 G HA2 -0.260 3.711 3.960 0.018 0.000 0.236 29 G HA3 -0.260 3.711 3.960 0.018 0.000 0.236 29 G C 0.507 175.422 174.900 0.025 0.000 0.987 29 G CA 0.319 45.431 45.100 0.019 0.000 0.635 29 G HN 0.761 nan 8.290 nan 0.000 0.520 30 T N -0.930 113.631 114.554 0.011 0.000 2.899 30 T HA 0.606 4.966 4.350 0.018 0.000 0.295 30 T C 0.144 174.867 174.700 0.037 0.000 1.033 30 T CA -0.115 61.996 62.100 0.019 0.000 1.084 30 T CB 2.561 71.433 68.868 0.006 0.000 0.979 30 T HN 0.840 nan 8.240 nan 0.000 0.532 31 V N 3.985 123.928 119.914 0.048 0.000 2.398 31 V HA 0.591 4.722 4.120 0.018 0.000 0.286 31 V C -0.359 175.769 176.094 0.057 0.000 1.026 31 V CA -0.661 61.682 62.300 0.073 0.000 0.868 31 V CB 1.021 32.891 31.823 0.078 0.000 0.982 31 V HN 1.195 nan 8.190 nan 0.000 0.443 32 D N 3.106 123.549 120.400 0.071 0.000 2.812 32 D HA 0.622 5.273 4.640 0.018 0.000 0.318 32 D C -0.189 176.157 176.300 0.078 0.000 1.234 32 D CA -0.468 53.566 54.000 0.057 0.000 0.989 32 D CB 1.733 42.556 40.800 0.039 0.000 1.442 32 D HN 0.643 nan 8.370 nan 0.000 0.537 33 G N -1.676 107.161 108.800 0.063 0.000 2.420 33 G HA2 0.556 4.527 3.960 0.018 0.000 0.331 33 G HA3 0.556 4.527 3.960 0.018 0.000 0.331 33 G C -1.079 173.871 174.900 0.083 0.000 1.168 33 G CA -0.522 44.624 45.100 0.077 0.000 0.936 33 G HN 0.543 nan 8.290 nan 0.000 0.479 34 T N -0.392 114.237 114.554 0.125 0.000 2.894 34 T HA 0.413 4.773 4.350 0.018 0.000 0.309 34 T C 0.471 175.285 174.700 0.190 0.000 1.208 34 T CA -0.682 61.496 62.100 0.129 0.000 1.016 34 T CB 1.590 70.533 68.868 0.125 0.000 1.192 34 T HN 0.400 nan 8.240 nan 0.000 0.491 35 R N 1.160 121.749 120.500 0.149 0.000 2.359 35 R HA 0.149 4.500 4.340 0.018 0.000 0.231 35 R C -0.281 176.149 176.300 0.216 0.000 0.913 35 R CA -0.207 56.007 56.100 0.191 0.000 1.075 35 R CB 0.204 30.560 30.300 0.093 0.000 1.087 35 R HN 0.470 nan 8.270 nan 0.000 0.515 36 D N 1.185 121.681 120.400 0.159 0.000 2.416 36 D HA -0.022 4.629 4.640 0.018 0.000 0.240 36 D C 1.097 177.422 176.300 0.042 0.000 1.250 36 D CA -0.042 54.013 54.000 0.091 0.000 0.967 36 D CB 0.726 41.562 40.800 0.061 0.000 1.059 36 D HN -0.153 nan 8.370 nan 0.000 0.512 37 R N 1.979 122.491 120.500 0.020 0.000 2.241 37 R HA -0.121 4.230 4.340 0.018 0.000 0.224 37 R C 1.640 177.867 176.300 -0.121 0.000 1.101 37 R CA 1.729 57.747 56.100 -0.136 0.000 0.995 37 R CB -0.286 29.987 30.300 -0.045 0.000 0.870 37 R HN 0.345 nan 8.270 nan 0.000 0.463 38 S N -1.325 114.345 115.700 -0.049 0.000 2.528 38 S HA 0.014 4.495 4.470 0.018 0.000 0.219 38 S C 0.356 174.936 174.600 -0.034 0.000 0.985 38 S CA -0.158 58.018 58.200 -0.040 0.000 0.914 38 S CB -0.078 63.113 63.200 -0.015 0.000 0.776 38 S HN 0.229 nan 8.310 nan 0.000 0.526 39 D N 3.714 124.102 120.400 -0.020 0.000 2.339 39 D HA 0.205 4.856 4.640 0.018 0.000 0.256 39 D C -1.444 174.844 176.300 -0.021 0.000 1.214 39 D CA -2.117 51.899 54.000 0.026 0.000 0.877 39 D CB 1.611 42.454 40.800 0.072 0.000 1.111 39 D HN 0.110 nan 8.370 nan 0.000 0.478 40 P HA -0.117 nan 4.420 nan 0.000 0.228 40 P C 0.440 177.578 177.300 -0.269 0.000 1.151 40 P CA 0.843 63.833 63.100 -0.184 0.000 0.770 40 P CB 0.055 31.613 31.700 -0.235 0.000 0.786 41 H N 0.050 119.054 119.070 -0.109 0.000 2.563 41 H HA 0.053 4.618 4.556 0.016 0.000 0.272 41 H C 1.819 177.048 175.328 -0.166 0.000 1.005 41 H CA 0.559 56.523 56.048 -0.139 0.000 1.171 41 H CB -0.760 28.955 29.762 -0.078 0.000 1.351 41 H HN 0.289 nan 8.280 nan 0.000 0.602 42 I N -1.898 118.651 120.570 -0.035 0.000 3.793 42 I HA 0.118 4.298 4.170 0.018 0.000 0.315 42 I C -0.226 175.885 176.117 -0.011 0.000 1.275 42 I CA -0.079 61.245 61.300 0.040 0.000 1.214 42 I CB 0.228 38.234 38.000 0.010 0.000 1.018 42 I HN -0.071 nan 8.210 nan 0.000 0.439 43 Q N 1.456 121.124 119.800 -0.221 0.000 2.256 43 Q HA 0.593 4.944 4.340 0.018 0.000 0.254 43 Q C -1.367 174.397 176.000 -0.393 0.000 0.916 43 Q CA 0.187 55.889 55.803 -0.169 0.000 0.932 43 Q CB 1.514 30.161 28.738 -0.151 0.000 1.207 43 Q HN 0.301 nan 8.270 nan 0.000 0.426 44 F N 0.375 120.328 119.950 0.006 0.000 2.577 44 F HA 0.431 4.963 4.527 0.008 0.000 0.318 44 F C -0.011 175.800 175.800 0.019 0.000 1.065 44 F CA -0.938 57.072 58.000 0.016 0.000 0.929 44 F CB 1.898 40.915 39.000 0.029 0.000 1.237 44 F HN 0.295 nan 8.300 nan 0.000 0.468 45 Q N 2.347 122.266 119.800 0.199 0.000 2.282 45 Q HA 0.619 4.970 4.340 0.018 0.000 0.260 45 Q C -1.131 174.956 176.000 0.146 0.000 0.964 45 Q CA -0.559 55.328 55.803 0.140 0.000 0.880 45 Q CB 2.582 31.369 28.738 0.082 0.000 1.286 45 Q HN 0.485 nan 8.270 nan 0.000 0.445 46 I N 2.124 122.762 120.570 0.113 0.000 2.339 46 I HA 0.351 4.532 4.170 0.018 0.000 0.290 46 I C -0.217 175.938 176.117 0.063 0.000 0.994 46 I CA -0.371 60.976 61.300 0.078 0.000 1.191 46 I CB 1.323 39.356 38.000 0.056 0.000 1.343 46 I HN 0.592 nan 8.210 nan 0.000 0.458 47 S N 5.508 121.240 115.700 0.053 0.000 2.569 47 S HA 0.759 5.240 4.470 0.018 0.000 0.280 47 S C -2.673 171.945 174.600 0.030 0.000 1.111 47 S CA -1.308 56.917 58.200 0.043 0.000 0.887 47 S CB 1.415 64.643 63.200 0.046 0.000 1.095 47 S HN 0.329 nan 8.310 nan 0.000 0.476 48 P HA 0.310 nan 4.420 nan 0.000 0.271 48 P C 0.753 178.063 177.300 0.018 0.000 1.218 48 P CA -0.407 62.703 63.100 0.017 0.000 0.780 48 P CB 0.537 32.246 31.700 0.014 0.000 0.901 49 E N 1.078 121.287 120.200 0.015 0.000 2.153 49 E HA -0.081 4.279 4.350 0.018 0.000 0.194 49 E C 0.730 177.338 176.600 0.013 0.000 0.988 49 E CA 1.182 57.591 56.400 0.014 0.000 0.811 49 E CB -0.071 29.636 29.700 0.012 0.000 0.746 49 E HN 0.651 nan 8.360 nan 0.000 0.466 50 G N 0.000 108.807 108.800 0.011 0.000 5.446 50 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 50 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 50 G CA 0.000 45.106 45.100 0.010 0.000 0.502 50 G HN 0.000 nan 8.290 nan 0.000 0.925