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 1a2x_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEKRNRAITA RRQHLKSVML QIAATELEKE E 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.401 56.400 0.001 0.000 0.976 3 E CB 0.000 29.701 29.700 0.001 0.000 0.812 4 E N 0.813 121.014 120.200 0.001 0.000 2.511 4 E HA 0.182 4.531 4.350 -0.000 0.000 0.209 4 E C 1.524 178.124 176.600 0.001 0.000 0.986 4 E CA -0.141 56.260 56.400 0.001 0.000 0.974 4 E CB 0.498 30.199 29.700 0.001 0.000 1.030 4 E HN 0.081 nan 8.360 nan 0.000 0.490 5 K N 1.488 121.889 120.400 0.001 0.000 2.116 5 K HA -0.113 4.206 4.320 -0.000 0.000 0.203 5 K C 2.386 178.987 176.600 0.001 0.000 1.052 5 K CA 1.245 57.532 56.287 0.001 0.000 0.952 5 K CB 0.100 32.600 32.500 -0.000 0.000 0.729 5 K HN -0.001 nan 8.250 nan 0.000 0.446 6 R N 1.334 121.835 120.500 0.002 0.000 2.082 6 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 6 R C 1.412 177.715 176.300 0.004 0.000 1.136 6 R CA 2.579 58.681 56.100 0.003 0.000 0.935 6 R CB -0.969 29.333 30.300 0.003 0.000 0.842 6 R HN 0.291 nan 8.270 nan 0.000 0.430 7 N N -0.099 118.604 118.700 0.004 0.000 2.137 7 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 7 N C 1.755 177.269 175.510 0.006 0.000 1.017 7 N CA 1.172 54.225 53.050 0.005 0.000 0.859 7 N CB -0.162 38.327 38.487 0.004 0.000 1.002 7 N HN 0.206 nan 8.380 nan 0.000 0.428 8 R N 0.999 121.502 120.500 0.004 0.000 2.091 8 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 8 R C 2.303 178.606 176.300 0.006 0.000 1.136 8 R CA 1.275 57.378 56.100 0.004 0.000 0.959 8 R CB -0.757 29.544 30.300 0.002 0.000 0.856 8 R HN 0.298 nan 8.270 nan 0.000 0.437 9 A N 1.218 124.041 122.820 0.005 0.000 1.898 9 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 9 A C 2.327 179.918 177.584 0.012 0.000 1.181 9 A CA 0.878 52.919 52.037 0.006 0.000 0.620 9 A CB -0.460 18.542 19.000 0.003 0.000 0.819 9 A HN 0.154 nan 8.150 nan 0.000 0.442 10 I N 0.062 120.639 120.570 0.012 0.000 2.151 10 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 10 I C 2.534 178.662 176.117 0.019 0.000 1.080 10 I CA 2.037 63.346 61.300 0.015 0.000 1.339 10 I CB -0.659 37.347 38.000 0.011 0.000 1.039 10 I HN 0.317 nan 8.210 nan 0.000 0.409 11 T N 0.615 115.178 114.554 0.016 0.000 2.867 11 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 11 T C 1.972 176.687 174.700 0.025 0.000 1.057 11 T CA 1.158 63.269 62.100 0.017 0.000 1.136 11 T CB -0.308 68.568 68.868 0.013 0.000 0.874 11 T HN 0.475 nan 8.240 nan 0.000 0.466 12 A N 2.255 125.090 122.820 0.025 0.000 1.835 12 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 12 A C 2.281 179.902 177.584 0.062 0.000 1.199 12 A CA 1.954 54.010 52.037 0.032 0.000 0.615 12 A CB -0.698 18.311 19.000 0.015 0.000 0.838 12 A HN 0.348 nan 8.150 nan 0.000 0.444 13 R N -0.128 120.408 120.500 0.060 0.000 2.113 13 R HA -0.164 4.175 4.340 -0.000 0.000 0.244 13 R C 2.303 178.666 176.300 0.105 0.000 1.142 13 R CA 2.245 58.406 56.100 0.101 0.000 0.953 13 R CB -0.557 29.784 30.300 0.068 0.000 0.860 13 R HN 0.552 nan 8.270 nan 0.000 0.438 14 R N -0.163 120.371 120.500 0.057 0.000 2.083 14 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 14 R C 2.449 178.768 176.300 0.031 0.000 1.137 14 R CA 2.204 58.324 56.100 0.033 0.000 0.951 14 R CB -0.229 30.083 30.300 0.020 0.000 0.851 14 R HN 0.478 nan 8.270 nan 0.000 0.434 15 Q N -1.079 118.749 119.800 0.046 0.000 2.135 15 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 15 Q C 2.099 178.141 176.000 0.069 0.000 0.981 15 Q CA 1.583 57.413 55.803 0.045 0.000 0.856 15 Q CB -0.305 28.460 28.738 0.045 0.000 0.902 15 Q HN 0.587 nan 8.270 nan 0.000 0.425 16 H N 0.918 119.988 119.070 -0.000 0.000 2.326 16 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 16 H C 2.033 177.361 175.328 -0.000 0.000 1.081 16 H CA 1.074 57.122 56.048 -0.000 0.000 1.334 16 H CB 0.028 29.791 29.762 -0.000 0.000 1.385 16 H HN 0.206 nan 8.280 nan 0.000 0.504 17 L N 0.887 121.965 121.223 -0.242 0.000 2.079 17 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 17 L C 2.687 179.452 176.870 -0.175 0.000 1.081 17 L CA 1.284 55.958 54.840 -0.277 0.000 0.752 17 L CB -0.256 41.733 42.059 -0.116 0.000 0.896 17 L HN 0.314 nan 8.230 nan 0.000 0.433 18 K N -0.796 119.547 120.400 -0.096 0.000 2.148 18 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 18 K C 2.317 178.881 176.600 -0.060 0.000 1.050 18 K CA 1.421 57.672 56.287 -0.058 0.000 0.942 18 K CB -0.232 32.252 32.500 -0.026 0.000 0.724 18 K HN 0.167 nan 8.250 nan 0.000 0.446 19 S N 1.038 116.697 115.700 -0.069 0.000 2.383 19 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 19 S C 2.099 176.658 174.600 -0.069 0.000 1.026 19 S CA 0.851 59.026 58.200 -0.041 0.000 0.981 19 S CB -0.137 63.070 63.200 0.011 0.000 0.818 19 S HN 0.072 nan 8.310 nan 0.000 0.472 20 V N 2.471 122.293 119.914 -0.154 0.000 2.261 20 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 20 V C 2.510 178.554 176.094 -0.083 0.000 1.047 20 V CA 2.211 64.426 62.300 -0.142 0.000 1.015 20 V CB -0.882 30.796 31.823 -0.241 0.000 0.642 20 V HN 0.489 nan 8.190 nan 0.000 0.446 21 M N -0.368 119.182 119.600 -0.083 0.000 2.151 21 M HA -0.284 4.196 4.480 -0.000 0.000 0.256 21 M C 2.275 178.554 176.300 -0.036 0.000 1.072 21 M CA 2.198 57.467 55.300 -0.052 0.000 1.090 21 M CB -0.819 31.754 32.600 -0.045 0.000 1.294 21 M HN 0.246 nan 8.290 nan 0.000 0.415 22 L N -0.467 120.737 121.223 -0.032 0.000 2.081 22 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 22 L C 2.704 179.565 176.870 -0.016 0.000 1.080 22 L CA 1.307 56.136 54.840 -0.020 0.000 0.754 22 L CB -0.638 41.412 42.059 -0.015 0.000 0.893 22 L HN 0.356 nan 8.230 nan 0.000 0.433 23 Q N 0.291 120.080 119.800 -0.019 0.000 2.016 23 Q HA -0.154 4.185 4.340 -0.000 0.000 0.200 23 Q C 2.140 178.133 176.000 -0.013 0.000 0.978 23 Q CA 1.728 57.524 55.803 -0.012 0.000 0.833 23 Q CB -0.364 28.368 28.738 -0.010 0.000 0.895 23 Q HN 0.421 nan 8.270 nan 0.000 0.427 24 I N 0.133 120.692 120.570 -0.018 0.000 2.145 24 I HA -0.392 3.778 4.170 -0.000 0.000 0.244 24 I C 2.089 178.198 176.117 -0.012 0.000 1.075 24 I CA 1.370 62.660 61.300 -0.016 0.000 1.332 24 I CB -0.467 37.520 38.000 -0.021 0.000 1.033 24 I HN 0.288 nan 8.210 nan 0.000 0.410 25 A N 0.446 123.257 122.820 -0.014 0.000 1.841 25 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 25 A C 2.523 180.103 177.584 -0.008 0.000 1.199 25 A CA 2.261 54.292 52.037 -0.011 0.000 0.621 25 A CB -1.280 17.713 19.000 -0.011 0.000 0.835 25 A HN 0.463 nan 8.150 nan 0.000 0.445 26 A N -1.049 121.767 122.820 -0.007 0.000 1.859 26 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 26 A C 2.324 179.905 177.584 -0.004 0.000 1.209 26 A CA 3.000 55.035 52.037 -0.005 0.000 0.639 26 A CB -1.757 17.240 19.000 -0.004 0.000 0.835 26 A HN 0.497 nan 8.150 nan 0.000 0.450 27 T N -0.675 113.877 114.554 -0.004 0.000 2.620 27 T HA -0.266 4.083 4.350 -0.000 0.000 0.267 27 T C 1.846 176.544 174.700 -0.003 0.000 1.044 27 T CA 2.026 64.125 62.100 -0.003 0.000 1.161 27 T CB -0.398 68.468 68.868 -0.003 0.000 0.862 27 T HN 0.708 nan 8.240 nan 0.000 0.438 28 E N 0.298 120.496 120.200 -0.004 0.000 2.160 28 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 28 E C 2.039 178.637 176.600 -0.003 0.000 0.991 28 E CA 0.769 57.166 56.400 -0.004 0.000 0.810 28 E CB -0.248 29.449 29.700 -0.005 0.000 0.742 28 E HN 0.450 nan 8.360 nan 0.000 0.466 29 L N 0.783 122.004 121.223 -0.003 0.000 2.376 29 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 29 L C 2.015 178.884 176.870 -0.002 0.000 1.133 29 L CA 0.575 55.414 54.840 -0.003 0.000 0.816 29 L CB -0.073 41.985 42.059 -0.003 0.000 0.933 29 L HN 0.122 nan 8.230 nan 0.000 0.449 30 E N 0.002 120.201 120.200 -0.002 0.000 2.140 30 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 30 E C 1.816 178.416 176.600 -0.001 0.000 0.973 30 E CA 0.554 56.953 56.400 -0.001 0.000 0.829 30 E CB -0.123 29.577 29.700 -0.001 0.000 0.781 30 E HN 0.429 nan 8.360 nan 0.000 0.466 31 K N 1.198 121.597 120.400 -0.001 0.000 2.362 31 K HA -0.060 4.259 4.320 -0.000 0.000 0.200 31 K C 1.594 178.194 176.600 -0.001 0.000 1.046 31 K CA 0.488 56.774 56.287 -0.001 0.000 0.952 31 K CB -0.020 32.480 32.500 -0.001 0.000 0.753 31 K HN 0.245 nan 8.250 nan 0.000 0.466 32 E N 1.099 121.298 120.200 -0.001 0.000 2.472 32 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 32 E C 0.135 176.734 176.600 -0.001 0.000 1.046 32 E CA 0.582 56.981 56.400 -0.001 0.000 0.871 32 E CB 0.176 29.875 29.700 -0.002 0.000 0.806 32 E HN 0.257 nan 8.360 nan 0.000 0.533 33 E N 0.000 120.199 120.200 -0.001 0.000 2.725 33 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 33 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 33 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440