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 1ij3_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKSYHLE NEVARLKKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.669 121.270 119.600 0.001 0.000 2.175 2 M HA 0.004 4.499 4.480 0.026 0.000 0.264 2 M C 1.794 178.095 176.300 0.001 0.000 1.063 2 M CA 1.935 57.236 55.300 0.001 0.000 1.119 2 M CB -0.311 32.289 32.600 0.001 0.000 1.377 2 M HN 0.720 nan 8.290 nan 0.000 0.415 3 K N 0.151 120.551 120.400 0.000 0.000 2.074 3 K HA -0.237 4.099 4.320 0.026 0.000 0.209 3 K C 2.076 178.676 176.600 0.001 0.000 1.048 3 K CA 2.022 58.309 56.287 0.000 0.000 0.926 3 K CB -0.516 31.984 32.500 -0.000 0.000 0.713 3 K HN 0.629 nan 8.250 nan 0.000 0.444 4 Q N -0.094 119.707 119.800 0.001 0.000 2.077 4 Q HA -0.190 4.166 4.340 0.026 0.000 0.206 4 Q C 2.005 178.006 176.000 0.002 0.000 0.989 4 Q CA 1.942 57.745 55.803 0.001 0.000 0.853 4 Q CB -0.143 28.595 28.738 0.001 0.000 0.907 4 Q HN 0.380 nan 8.270 nan 0.000 0.418 5 L N 0.186 121.410 121.223 0.002 0.000 2.109 5 L HA -0.158 4.198 4.340 0.026 0.000 0.207 5 L C 2.249 179.121 176.870 0.003 0.000 1.086 5 L CA 1.144 55.985 54.840 0.003 0.000 0.760 5 L CB -0.291 41.770 42.059 0.003 0.000 0.910 5 L HN 0.294 nan 8.230 nan 0.000 0.437 6 E N 0.006 120.208 120.200 0.002 0.000 2.110 6 E HA -0.218 4.147 4.350 0.026 0.000 0.193 6 E C 1.644 178.246 176.600 0.002 0.000 0.988 6 E CA 1.263 57.664 56.400 0.002 0.000 0.804 6 E CB -0.054 29.647 29.700 0.001 0.000 0.745 6 E HN 0.472 nan 8.360 nan 0.000 0.458 7 D N 0.866 121.267 120.400 0.002 0.000 2.117 7 D HA -0.115 4.541 4.640 0.026 0.000 0.198 7 D C 1.712 178.015 176.300 0.004 0.000 0.982 7 D CA 1.014 55.015 54.000 0.002 0.000 0.828 7 D CB -0.074 40.727 40.800 0.001 0.000 0.967 7 D HN 0.107 nan 8.370 nan 0.000 0.464 8 K N 0.410 120.813 120.400 0.005 0.000 2.097 8 K HA -0.050 4.285 4.320 0.026 0.000 0.205 8 K C 2.175 178.780 176.600 0.009 0.000 1.050 8 K CA 0.492 56.783 56.287 0.007 0.000 0.938 8 K CB 0.022 32.526 32.500 0.006 0.000 0.718 8 K HN -0.021 nan 8.250 nan 0.000 0.442 9 V N 1.836 121.756 119.914 0.009 0.000 2.427 9 V HA -0.208 3.928 4.120 0.026 0.000 0.248 9 V C 1.880 177.981 176.094 0.013 0.000 1.051 9 V CA 1.676 63.982 62.300 0.011 0.000 1.048 9 V CB -0.388 31.441 31.823 0.009 0.000 0.666 9 V HN 0.326 nan 8.190 nan 0.000 0.456 10 E N 0.102 120.307 120.200 0.009 0.000 2.077 10 E HA -0.294 4.072 4.350 0.026 0.000 0.193 10 E C 2.196 178.805 176.600 0.014 0.000 0.989 10 E CA 1.510 57.915 56.400 0.008 0.000 0.800 10 E CB -0.123 29.579 29.700 0.003 0.000 0.746 10 E HN 0.655 nan 8.360 nan 0.000 0.452 11 E N 1.366 121.575 120.200 0.014 0.000 2.077 11 E HA -0.168 4.197 4.350 0.026 0.000 0.193 11 E C 1.955 178.573 176.600 0.029 0.000 0.989 11 E CA 0.971 57.382 56.400 0.018 0.000 0.800 11 E CB -0.245 29.462 29.700 0.012 0.000 0.746 11 E HN 0.201 nan 8.360 nan 0.000 0.452 12 L N -0.018 121.222 121.223 0.027 0.000 2.131 12 L HA -0.138 4.217 4.340 0.026 0.000 0.210 12 L C 2.467 179.366 176.870 0.048 0.000 1.092 12 L CA 0.836 55.696 54.840 0.034 0.000 0.759 12 L CB -0.297 41.777 42.059 0.026 0.000 0.903 12 L HN 0.251 nan 8.230 nan 0.000 0.435 13 L N -1.418 119.832 121.223 0.045 0.000 2.109 13 L HA -0.156 4.199 4.340 0.026 0.000 0.207 13 L C 2.648 179.575 176.870 0.095 0.000 1.086 13 L CA 0.918 55.794 54.840 0.059 0.000 0.760 13 L CB -0.370 41.711 42.059 0.035 0.000 0.910 13 L HN 0.158 nan 8.230 nan 0.000 0.437 14 S N -0.176 115.573 115.700 0.082 0.000 2.368 14 S HA -0.157 4.328 4.470 0.026 0.000 0.224 14 S C 1.914 176.618 174.600 0.174 0.000 1.029 14 S CA 1.162 59.437 58.200 0.125 0.000 0.988 14 S CB -0.088 63.157 63.200 0.075 0.000 0.838 14 S HN 0.336 nan 8.310 nan 0.000 0.462 15 K N 1.168 121.637 120.400 0.115 0.000 2.097 15 K HA -0.026 4.309 4.320 0.026 0.000 0.206 15 K C 2.489 179.170 176.600 0.135 0.000 1.049 15 K CA 1.295 57.652 56.287 0.117 0.000 0.933 15 K CB -0.304 32.237 32.500 0.069 0.000 0.717 15 K HN 0.196 nan 8.250 nan 0.000 0.442 16 S N 0.062 115.831 115.700 0.114 0.000 2.368 16 S HA -0.182 4.304 4.470 0.026 0.000 0.224 16 S C 1.884 176.539 174.600 0.091 0.000 1.029 16 S CA 0.912 59.164 58.200 0.087 0.000 0.988 16 S CB -0.327 62.919 63.200 0.077 0.000 0.838 16 S HN 0.406 nan 8.310 nan 0.000 0.462 17 Y N 1.642 121.967 120.300 0.042 0.000 2.128 17 Y HA -0.192 4.367 4.550 0.016 0.000 0.284 17 Y C 2.287 178.209 175.900 0.037 0.000 1.154 17 Y CA 2.565 60.685 58.100 0.034 0.000 1.149 17 Y CB -1.184 37.301 38.460 0.041 0.000 0.976 17 Y HN 0.578 nan 8.280 nan 0.000 0.505 18 H N -0.208 118.805 119.070 -0.094 0.000 2.352 18 H HA -0.158 4.404 4.556 0.010 0.000 0.299 18 H C 2.039 177.275 175.328 -0.153 0.000 1.097 18 H CA 2.442 58.398 56.048 -0.153 0.000 1.311 18 H CB -0.479 29.279 29.762 -0.006 0.000 1.377 18 H HN 0.429 nan 8.280 nan 0.000 0.504 19 L N -0.075 121.065 121.223 -0.138 0.000 2.046 19 L HA -0.146 4.210 4.340 0.026 0.000 0.208 19 L C 2.558 179.307 176.870 -0.201 0.000 1.077 19 L CA 1.668 56.420 54.840 -0.147 0.000 0.747 19 L CB -0.388 41.659 42.059 -0.020 0.000 0.896 19 L HN 0.385 nan 8.230 nan 0.000 0.432 20 E N 0.018 120.102 120.200 -0.193 0.000 2.085 20 E HA -0.214 4.152 4.350 0.026 0.000 0.194 20 E C 1.976 178.431 176.600 -0.242 0.000 0.994 20 E CA 1.265 57.556 56.400 -0.182 0.000 0.801 20 E CB 0.067 29.674 29.700 -0.156 0.000 0.743 20 E HN 0.426 nan 8.360 nan 0.000 0.453 21 N N 0.544 119.017 118.700 -0.378 0.000 2.188 21 N HA -0.138 4.617 4.740 0.026 0.000 0.184 21 N C 1.536 176.877 175.510 -0.281 0.000 1.018 21 N CA 0.766 53.609 53.050 -0.346 0.000 0.858 21 N CB -0.078 38.145 38.487 -0.440 0.000 0.989 21 N HN 0.212 nan 8.380 nan 0.000 0.426 22 E N 0.714 120.702 120.200 -0.353 0.000 2.072 22 E HA -0.067 4.299 4.350 0.026 0.000 0.191 22 E C 2.033 178.542 176.600 -0.152 0.000 0.985 22 E CA 0.595 56.840 56.400 -0.259 0.000 0.801 22 E CB -0.031 29.494 29.700 -0.291 0.000 0.750 22 E HN 0.104 nan 8.360 nan 0.000 0.452 23 V N 1.455 121.284 119.914 -0.141 0.000 2.407 23 V HA -0.239 3.897 4.120 0.026 0.000 0.248 23 V C 2.410 178.456 176.094 -0.080 0.000 1.055 23 V CA 1.713 63.959 62.300 -0.091 0.000 1.049 23 V CB -0.720 31.056 31.823 -0.079 0.000 0.662 23 V HN 0.237 nan 8.190 nan 0.000 0.455 24 A N -0.064 122.698 122.820 -0.096 0.000 1.898 24 A HA -0.180 4.156 4.320 0.026 0.000 0.216 24 A C 2.388 179.933 177.584 -0.066 0.000 1.181 24 A CA 1.549 53.540 52.037 -0.076 0.000 0.620 24 A CB -0.425 18.523 19.000 -0.087 0.000 0.819 24 A HN 0.490 nan 8.150 nan 0.000 0.442 25 R N -0.511 119.942 120.500 -0.078 0.000 2.092 25 R HA 0.016 4.371 4.340 0.026 0.000 0.231 25 R C 1.996 178.268 176.300 -0.046 0.000 1.119 25 R CA 1.331 57.395 56.100 -0.060 0.000 0.970 25 R CB -0.434 29.825 30.300 -0.068 0.000 0.864 25 R HN 0.495 nan 8.270 nan 0.000 0.440 26 L N 1.241 122.434 121.223 -0.050 0.000 2.093 26 L HA -0.151 4.204 4.340 0.026 0.000 0.208 26 L C 2.277 179.129 176.870 -0.031 0.000 1.085 26 L CA 1.353 56.171 54.840 -0.037 0.000 0.755 26 L CB -0.411 41.625 42.059 -0.038 0.000 0.904 26 L HN 0.239 nan 8.230 nan 0.000 0.435 27 K N 0.397 120.777 120.400 -0.034 0.000 2.486 27 K HA -0.133 4.203 4.320 0.026 0.000 0.194 27 K C 1.889 178.475 176.600 -0.023 0.000 1.033 27 K CA 0.783 57.054 56.287 -0.027 0.000 1.004 27 K CB 0.112 32.596 32.500 -0.027 0.000 0.798 27 K HN 0.225 nan 8.250 nan 0.000 0.495 28 K N 0.624 121.008 120.400 -0.025 0.000 2.172 28 K HA 0.079 4.414 4.320 0.026 0.000 0.203 28 K C 0.806 177.396 176.600 -0.017 0.000 1.040 28 K CA -0.006 56.269 56.287 -0.021 0.000 0.974 28 K CB 0.361 32.847 32.500 -0.024 0.000 0.857 28 K HN 0.056 nan 8.250 nan 0.000 0.464 29 L N 3.649 124.861 121.223 -0.019 0.000 2.930 29 L HA 0.025 4.380 4.340 0.026 0.000 0.250 29 L C 0.322 177.184 176.870 -0.014 0.000 1.320 29 L CA 0.694 55.525 54.840 -0.015 0.000 1.163 29 L CB -0.923 41.127 42.059 -0.016 0.000 1.542 29 L HN 0.334 nan 8.230 nan 0.000 0.428 30 V N -3.496 116.411 119.914 -0.013 0.000 2.886 30 V HA -0.297 3.838 4.120 0.026 0.000 0.162 30 V C 1.643 177.730 176.094 -0.012 0.000 0.448 30 V CA 1.027 63.320 62.300 -0.011 0.000 1.186 30 V CB -2.620 29.198 31.823 -0.009 0.000 1.373 30 V HN 0.495 nan 8.190 nan 0.000 1.100 31 G N -0.723 108.068 108.800 -0.015 0.000 2.708 31 G HA2 0.078 4.054 3.960 0.026 0.000 0.210 31 G HA3 0.078 4.054 3.960 0.026 0.000 0.210 31 G C 0.577 175.469 174.900 -0.015 0.000 1.141 31 G CA 0.585 45.676 45.100 -0.015 0.000 0.788 31 G HN 0.801 nan 8.290 nan 0.000 0.531 32 E N 0.000 120.192 120.200 -0.014 0.000 0.000 32 E HA 0.000 4.365 4.350 0.026 0.000 0.000 32 E CA 0.000 56.392 56.400 -0.013 0.000 0.000 32 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000