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 1kdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE ELESEIWHLE NEVARLEKEN AECEA 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 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 1.829 121.740 119.914 -0.005 0.000 2.548 2 V HA -0.140 3.980 4.120 0.000 0.000 0.249 2 V C 2.721 178.811 176.094 -0.006 0.000 1.055 2 V CA 2.554 64.851 62.300 -0.006 0.000 1.065 2 V CB -0.669 31.152 31.823 -0.004 0.000 0.681 2 V HN 0.419 nan 8.190 nan 0.000 0.462 3 K N -0.017 120.380 120.400 -0.005 0.000 2.097 3 K HA -0.221 4.099 4.320 0.000 0.000 0.206 3 K C 2.048 178.644 176.600 -0.007 0.000 1.049 3 K CA 1.915 58.199 56.287 -0.005 0.000 0.933 3 K CB -0.621 31.878 32.500 -0.003 0.000 0.717 3 K HN 0.635 nan 8.250 nan 0.000 0.442 4 Q N -0.364 119.431 119.800 -0.008 0.000 2.062 4 Q HA 0.043 4.383 4.340 0.000 0.000 0.196 4 Q C 2.275 178.266 176.000 -0.015 0.000 0.967 4 Q CA 1.055 56.852 55.803 -0.011 0.000 0.832 4 Q CB -0.114 28.618 28.738 -0.010 0.000 0.899 4 Q HN 0.579 nan 8.270 nan 0.000 0.442 5 L N 0.608 121.822 121.223 -0.015 0.000 2.046 5 L HA -0.169 4.171 4.340 0.000 0.000 0.208 5 L C 2.523 179.381 176.870 -0.022 0.000 1.077 5 L CA 1.432 56.261 54.840 -0.019 0.000 0.747 5 L CB -0.535 41.515 42.059 -0.016 0.000 0.896 5 L HN 0.400 nan 8.230 nan 0.000 0.432 6 E N 0.384 120.575 120.200 -0.016 0.000 2.160 6 E HA -0.241 4.110 4.350 0.000 0.000 0.195 6 E C 2.154 178.741 176.600 -0.021 0.000 0.991 6 E CA 1.160 57.550 56.400 -0.016 0.000 0.810 6 E CB 0.084 29.780 29.700 -0.008 0.000 0.742 6 E HN 0.487 nan 8.360 nan 0.000 0.466 7 A N 0.840 123.647 122.820 -0.021 0.000 1.930 7 A HA -0.159 4.161 4.320 0.000 0.000 0.215 7 A C 1.989 179.550 177.584 -0.039 0.000 1.176 7 A CA 1.294 53.317 52.037 -0.024 0.000 0.632 7 A CB -0.374 18.615 19.000 -0.017 0.000 0.819 7 A HN 0.362 nan 8.150 nan 0.000 0.445 8 E N -0.060 120.116 120.200 -0.039 0.000 2.106 8 E HA -0.119 4.231 4.350 0.000 0.000 0.192 8 E C 1.718 178.274 176.600 -0.073 0.000 0.984 8 E CA 1.274 57.644 56.400 -0.051 0.000 0.806 8 E CB -0.085 29.590 29.700 -0.041 0.000 0.750 8 E HN 0.297 nan 8.360 nan 0.000 0.458 9 V N 0.996 120.868 119.914 -0.069 0.000 2.407 9 V HA -0.233 3.887 4.120 0.000 0.000 0.248 9 V C 2.644 178.657 176.094 -0.136 0.000 1.055 9 V CA 2.398 64.643 62.300 -0.091 0.000 1.049 9 V CB -0.822 30.964 31.823 -0.061 0.000 0.662 9 V HN 0.539 nan 8.190 nan 0.000 0.455 10 E N 0.065 120.199 120.200 -0.110 0.000 2.107 10 E HA -0.212 4.138 4.350 0.000 0.000 0.191 10 E C 2.132 178.618 176.600 -0.189 0.000 0.982 10 E CA 1.690 58.010 56.400 -0.134 0.000 0.809 10 E CB -0.838 28.828 29.700 -0.057 0.000 0.756 10 E HN 0.801 nan 8.360 nan 0.000 0.459 11 E N 0.687 120.805 120.200 -0.137 0.000 2.047 11 E HA 0.009 4.359 4.350 0.000 0.000 0.191 11 E C 2.222 178.707 176.600 -0.191 0.000 0.987 11 E CA 1.182 57.502 56.400 -0.132 0.000 0.799 11 E CB -0.702 28.950 29.700 -0.080 0.000 0.752 11 E HN 0.555 nan 8.360 nan 0.000 0.449 12 L N 0.114 121.220 121.223 -0.194 0.000 2.046 12 L HA -0.163 4.177 4.340 0.000 0.000 0.208 12 L C 2.841 179.491 176.870 -0.367 0.000 1.077 12 L CA 1.816 56.527 54.840 -0.216 0.000 0.747 12 L CB -0.382 41.580 42.059 -0.162 0.000 0.896 12 L HN 0.410 nan 8.230 nan 0.000 0.432 13 E N -0.437 119.454 120.200 -0.516 0.000 2.110 13 E HA -0.179 4.171 4.350 0.000 0.000 0.193 13 E C 2.329 178.038 176.600 -1.484 0.000 0.988 13 E CA 1.381 57.191 56.400 -0.983 0.000 0.804 13 E CB -0.042 29.038 29.700 -1.034 0.000 0.745 13 E HN 0.356 nan 8.360 nan 0.000 0.458 14 S N 0.695 115.822 115.700 -0.954 0.000 2.371 14 S HA -0.125 4.345 4.470 0.000 0.000 0.224 14 S C 1.788 176.098 174.600 -0.482 0.000 1.029 14 S CA 0.752 58.576 58.200 -0.626 0.000 0.978 14 S CB -0.066 62.963 63.200 -0.285 0.000 0.833 14 S HN 0.256 nan 8.310 nan 0.000 0.466 15 E N 0.674 120.683 120.200 -0.319 0.000 2.110 15 E HA -0.108 4.242 4.350 0.000 0.000 0.193 15 E C 1.950 178.474 176.600 -0.128 0.000 0.988 15 E CA 0.939 57.253 56.400 -0.143 0.000 0.804 15 E CB -0.235 29.410 29.700 -0.091 0.000 0.745 15 E HN 0.479 nan 8.360 nan 0.000 0.458 16 I N 0.196 120.622 120.570 -0.240 0.000 2.179 16 I HA -0.269 3.901 4.170 0.000 0.000 0.242 16 I C 2.177 178.301 176.117 0.012 0.000 1.088 16 I CA 0.902 62.114 61.300 -0.147 0.000 1.357 16 I CB -0.308 37.550 38.000 -0.237 0.000 1.051 16 I HN 0.252 nan 8.210 nan 0.000 0.409 17 W N 0.919 122.159 121.300 -0.099 0.000 2.342 17 W HA -0.167 4.493 4.660 -0.000 0.000 0.297 17 W C 2.673 179.191 176.519 -0.001 0.000 1.213 17 W CA 1.217 58.511 57.345 -0.085 0.000 1.251 17 W CB -1.585 27.784 29.460 -0.152 0.000 1.136 17 W HN 0.368 nan 8.180 nan 0.000 0.526 18 H N -0.716 118.484 119.070 0.217 0.000 2.395 18 H HA -0.056 4.500 4.556 0.000 0.000 0.299 18 H C 2.390 177.768 175.328 0.084 0.000 1.070 18 H CA 1.143 57.266 56.048 0.124 0.000 1.356 18 H CB -0.307 29.507 29.762 0.087 0.000 1.401 18 H HN -0.020 nan 8.280 nan 0.000 0.524 19 L N 0.598 121.933 121.223 0.187 0.000 2.093 19 L HA -0.150 4.190 4.340 0.000 0.000 0.208 19 L C 2.166 179.096 176.870 0.100 0.000 1.085 19 L CA 1.185 56.092 54.840 0.111 0.000 0.755 19 L CB -0.268 41.831 42.059 0.067 0.000 0.904 19 L HN 0.394 nan 8.230 nan 0.000 0.435 20 E N 0.029 120.301 120.200 0.120 0.000 2.110 20 E HA -0.194 4.156 4.350 0.000 0.000 0.193 20 E C 1.868 178.524 176.600 0.094 0.000 0.988 20 E CA 1.009 57.472 56.400 0.105 0.000 0.804 20 E CB -0.057 29.724 29.700 0.136 0.000 0.745 20 E HN 0.489 nan 8.360 nan 0.000 0.458 21 N N 1.024 119.795 118.700 0.118 0.000 2.142 21 N HA -0.184 4.556 4.740 0.000 0.000 0.186 21 N C 1.742 177.292 175.510 0.067 0.000 1.023 21 N CA 0.993 54.097 53.050 0.091 0.000 0.852 21 N CB -0.273 38.285 38.487 0.117 0.000 0.998 21 N HN 0.273 nan 8.380 nan 0.000 0.424 22 E N 0.774 121.017 120.200 0.072 0.000 2.077 22 E HA -0.106 4.244 4.350 0.000 0.000 0.193 22 E C 1.778 178.401 176.600 0.039 0.000 0.989 22 E CA 0.810 57.239 56.400 0.048 0.000 0.800 22 E CB 0.114 29.843 29.700 0.048 0.000 0.746 22 E HN -0.014 nan 8.360 nan 0.000 0.452 23 V N 1.237 121.177 119.914 0.044 0.000 2.287 23 V HA -0.310 3.810 4.120 0.000 0.000 0.248 23 V C 2.470 178.581 176.094 0.029 0.000 1.053 23 V CA 1.938 64.258 62.300 0.034 0.000 1.027 23 V CB -0.877 30.968 31.823 0.036 0.000 0.646 23 V HN 0.498 nan 8.190 nan 0.000 0.447 24 A N -0.273 122.566 122.820 0.032 0.000 1.908 24 A HA -0.295 4.025 4.320 0.000 0.000 0.218 24 A C 2.423 180.019 177.584 0.020 0.000 1.181 24 A CA 2.268 54.321 52.037 0.025 0.000 0.627 24 A CB -0.608 18.408 19.000 0.027 0.000 0.818 24 A HN 0.497 nan 8.150 nan 0.000 0.445 25 R N -0.473 120.040 120.500 0.021 0.000 2.075 25 R HA -0.019 4.321 4.340 0.000 0.000 0.232 25 R C 1.995 178.303 176.300 0.014 0.000 1.126 25 R CA 1.409 57.519 56.100 0.016 0.000 0.963 25 R CB -0.354 29.956 30.300 0.016 0.000 0.858 25 R HN 0.536 nan 8.270 nan 0.000 0.435 26 L N 0.503 121.735 121.223 0.016 0.000 2.093 26 L HA -0.131 4.210 4.340 0.000 0.000 0.208 26 L C 2.184 179.061 176.870 0.012 0.000 1.085 26 L CA 1.389 56.236 54.840 0.013 0.000 0.755 26 L CB -0.325 41.742 42.059 0.014 0.000 0.904 26 L HN 0.282 nan 8.230 nan 0.000 0.435 27 E N -0.037 120.171 120.200 0.013 0.000 2.150 27 E HA -0.235 4.115 4.350 0.000 0.000 0.193 27 E C 2.061 178.667 176.600 0.009 0.000 0.985 27 E CA 0.797 57.204 56.400 0.011 0.000 0.814 27 E CB 0.063 29.770 29.700 0.013 0.000 0.752 27 E HN 0.355 nan 8.360 nan 0.000 0.466 28 K N 1.189 121.595 120.400 0.009 0.000 2.007 28 K HA -0.178 4.142 4.320 0.000 0.000 0.206 28 K C 2.395 178.999 176.600 0.006 0.000 1.047 28 K CA 1.470 57.762 56.287 0.007 0.000 0.937 28 K CB 0.026 32.531 32.500 0.007 0.000 0.718 28 K HN -0.068 nan 8.250 nan 0.000 0.438 29 E N 1.013 121.217 120.200 0.006 0.000 2.085 29 E HA -0.222 4.128 4.350 0.000 0.000 0.194 29 E C 1.701 178.304 176.600 0.005 0.000 0.994 29 E CA 1.702 58.105 56.400 0.005 0.000 0.801 29 E CB -0.640 29.064 29.700 0.006 0.000 0.743 29 E HN 0.499 nan 8.360 nan 0.000 0.453 30 N N -0.102 118.602 118.700 0.006 0.000 2.188 30 N HA -0.108 4.632 4.740 0.000 0.000 0.184 30 N C 1.981 177.494 175.510 0.005 0.000 1.018 30 N CA 1.424 54.477 53.050 0.005 0.000 0.858 30 N CB -0.391 38.100 38.487 0.006 0.000 0.989 30 N HN 0.435 nan 8.380 nan 0.000 0.426 31 A N 1.045 123.868 122.820 0.005 0.000 1.858 31 A HA -0.150 4.170 4.320 0.000 0.000 0.216 31 A C 2.120 179.706 177.584 0.004 0.000 1.190 31 A CA 1.504 53.544 52.037 0.004 0.000 0.617 31 A CB -0.636 18.366 19.000 0.005 0.000 0.827 31 A HN 0.328 nan 8.150 nan 0.000 0.443 32 E N -0.846 119.356 120.200 0.004 0.000 2.012 32 E HA -0.194 4.157 4.350 0.000 0.000 0.197 32 E C 2.099 178.700 176.600 0.003 0.000 1.007 32 E CA 1.347 57.748 56.400 0.003 0.000 0.816 32 E CB -0.857 28.845 29.700 0.003 0.000 0.762 32 E HN 0.614 nan 8.360 nan 0.000 0.451 33 C N 1.029 120.330 119.300 0.003 0.000 2.403 33 C HA -0.232 4.228 4.460 0.000 0.000 0.279 33 C C 2.741 177.732 174.990 0.003 0.000 1.269 33 C CA 2.131 61.151 59.018 0.003 0.000 1.774 33 C CB -1.166 26.575 27.740 0.003 0.000 1.993 33 C HN 0.582 nan 8.230 nan 0.000 0.496 34 E N 0.051 120.253 120.200 0.003 0.000 2.158 34 E HA 0.366 4.716 4.350 0.000 0.000 0.191 34 E C 1.297 177.899 176.600 0.002 0.000 0.982 34 E CA 1.070 57.472 56.400 0.003 0.000 0.823 34 E CB -0.704 28.998 29.700 0.003 0.000 0.766 34 E HN 0.977 nan 8.360 nan 0.000 0.468 35 A N 0.000 122.821 122.820 0.002 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.038 52.037 0.002 0.000 0.000 35 A CB 0.000 19.001 19.000 0.002 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000