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 1kd1_1_I DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.067 176.117 -0.084 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 13 P HA 0.025 nan 4.420 nan 0.000 0.263 13 P C 0.736 177.918 177.300 -0.197 0.000 1.175 13 P CA 0.651 63.680 63.100 -0.118 0.000 0.761 13 P CB 0.713 32.300 31.700 -0.189 0.000 0.794 14 E N 2.475 122.640 120.200 -0.057 0.000 2.072 14 E HA -0.139 4.211 4.350 0.000 0.000 0.190 14 E C 1.725 178.294 176.600 -0.052 0.000 0.982 14 E CA 0.875 57.251 56.400 -0.041 0.000 0.803 14 E CB -0.321 29.401 29.700 0.038 0.000 0.755 14 E HN 0.707 nan 8.360 nan 0.000 0.453 15 W N 2.095 123.395 121.300 -0.000 0.000 2.341 15 W HA -0.162 4.498 4.660 -0.000 0.000 0.283 15 W C 1.103 177.622 176.519 -0.000 0.000 1.215 15 W CA 0.735 58.080 57.345 -0.000 0.000 1.211 15 W CB -0.512 28.948 29.460 -0.000 0.000 1.131 15 W HN -0.056 nan 8.180 nan 0.000 0.552 16 K N 0.691 120.494 120.400 -0.994 0.000 2.167 16 K HA -0.100 4.220 4.320 0.000 0.000 0.203 16 K C 2.325 178.702 176.600 -0.373 0.000 1.052 16 K CA 1.441 57.186 56.287 -0.904 0.000 0.956 16 K CB -0.261 31.638 32.500 -1.003 0.000 0.735 16 K HN 0.232 nan 8.250 nan 0.000 0.451 17 Q N 0.749 120.391 119.800 -0.263 0.000 2.123 17 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 17 Q C 1.770 177.722 176.000 -0.080 0.000 0.966 17 Q CA 1.216 56.935 55.803 -0.140 0.000 0.845 17 Q CB 0.125 28.802 28.738 -0.101 0.000 0.907 17 Q HN 0.349 nan 8.270 nan 0.000 0.439 18 E N 0.533 120.704 120.200 -0.048 0.000 2.072 18 E HA -0.215 4.135 4.350 0.000 0.000 0.191 18 E C 1.852 178.459 176.600 0.012 0.000 0.985 18 E CA 0.957 57.359 56.400 0.003 0.000 0.801 18 E CB 0.076 29.806 29.700 0.050 0.000 0.750 18 E HN 0.212 nan 8.360 nan 0.000 0.452 19 E N 0.856 121.064 120.200 0.013 0.000 2.051 19 E HA -0.156 4.194 4.350 0.000 0.000 0.192 19 E C 1.985 178.583 176.600 -0.004 0.000 0.991 19 E CA 0.985 57.405 56.400 0.033 0.000 0.799 19 E CB -0.116 29.622 29.700 0.064 0.000 0.748 19 E HN 0.007 nan 8.360 nan 0.000 0.449 20 V N 1.647 121.536 119.914 -0.043 0.000 2.688 20 V HA -0.249 3.871 4.120 0.000 0.000 0.256 20 V C 1.644 177.726 176.094 -0.021 0.000 1.084 20 V CA 2.036 64.312 62.300 -0.039 0.000 1.103 20 V CB -0.550 31.236 31.823 -0.061 0.000 0.688 20 V HN 0.310 nan 8.190 nan 0.000 0.480 21 D N 0.440 120.831 120.400 -0.015 0.000 2.146 21 D HA -0.019 4.621 4.640 0.000 0.000 0.209 21 D C 2.324 178.625 176.300 0.003 0.000 0.973 21 D CA 1.510 55.506 54.000 -0.007 0.000 0.860 21 D CB -0.265 40.532 40.800 -0.004 0.000 1.015 21 D HN 0.398 nan 8.370 nan 0.000 0.465 22 A N 1.300 124.127 122.820 0.011 0.000 1.948 22 A HA -0.195 4.125 4.320 0.000 0.000 0.220 22 A C 2.371 179.964 177.584 0.014 0.000 1.177 22 A CA 1.199 53.246 52.037 0.017 0.000 0.636 22 A CB -0.863 18.154 19.000 0.029 0.000 0.815 22 A HN 0.222 nan 8.150 nan 0.000 0.449 23 I N -0.780 119.797 120.570 0.013 0.000 2.202 23 I HA -0.191 3.979 4.170 0.000 0.000 0.242 23 I C 2.305 178.425 176.117 0.005 0.000 1.091 23 I CA 1.100 62.406 61.300 0.010 0.000 1.368 23 I CB -0.395 37.610 38.000 0.008 0.000 1.058 23 I HN 0.150 nan 8.210 nan 0.000 0.410 24 V N 0.679 120.593 119.914 0.000 0.000 2.490 24 V HA -0.267 3.853 4.120 0.000 0.000 0.250 24 V C 2.385 178.480 176.094 0.001 0.000 1.061 24 V CA 1.740 64.039 62.300 -0.002 0.000 1.064 24 V CB -0.596 31.224 31.823 -0.006 0.000 0.670 24 V HN 0.421 nan 8.190 nan 0.000 0.461 25 E N -0.340 119.862 120.200 0.003 0.000 2.017 25 E HA -0.236 4.114 4.350 0.000 0.000 0.193 25 E C 2.258 178.861 176.600 0.005 0.000 0.997 25 E CA 1.638 58.040 56.400 0.004 0.000 0.804 25 E CB -0.179 29.525 29.700 0.006 0.000 0.757 25 E HN 0.511 nan 8.360 nan 0.000 0.448 26 M N 0.170 119.774 119.600 0.007 0.000 2.374 26 M HA -0.116 4.364 4.480 0.000 0.000 0.264 26 M C 2.072 178.375 176.300 0.005 0.000 1.067 26 M CA 0.952 56.256 55.300 0.007 0.000 1.103 26 M CB -0.043 32.562 32.600 0.009 0.000 1.402 26 M HN 0.163 nan 8.290 nan 0.000 0.444 27 I N -0.427 120.146 120.570 0.004 0.000 2.546 27 I HA -0.197 3.973 4.170 0.000 0.000 0.255 27 I C 2.121 178.239 176.117 0.002 0.000 1.163 27 I CA 1.052 62.354 61.300 0.003 0.000 1.457 27 I CB -0.218 37.782 38.000 0.001 0.000 1.092 27 I HN 0.337 nan 8.210 nan 0.000 0.434 28 E N 0.463 120.664 120.200 0.002 0.000 2.112 28 E HA -0.074 4.276 4.350 0.000 0.000 0.190 28 E C 1.127 177.728 176.600 0.002 0.000 0.979 28 E CA 0.692 57.093 56.400 0.001 0.000 0.814 28 E CB 0.290 29.991 29.700 0.001 0.000 0.762 28 E HN 0.461 nan 8.360 nan 0.000 0.460 64 N N 0.119 118.837 118.700 0.029 0.000 2.104 64 N HA -0.207 4.533 4.740 0.000 0.000 0.190 64 N C 1.332 176.847 175.510 0.009 0.000 1.024 64 N CA 2.082 55.142 53.050 0.017 0.000 0.853 64 N CB -0.049 38.447 38.487 0.015 0.000 1.008 64 N HN 0.657 nan 8.380 nan 0.000 0.424 65 T N 0.172 114.730 114.554 0.008 0.000 2.803 65 T HA -0.072 4.278 4.350 0.000 0.000 0.269 65 T C 1.906 176.596 174.700 -0.017 0.000 1.052 65 T CA 0.796 62.893 62.100 -0.006 0.000 1.136 65 T CB -0.429 68.433 68.868 -0.009 0.000 0.864 65 T HN 0.166 nan 8.240 nan 0.000 0.467 66 L N -0.072 121.143 121.223 -0.014 0.000 2.179 66 L HA 0.175 4.515 4.340 0.000 0.000 0.208 66 L C 2.643 179.506 176.870 -0.013 0.000 1.096 66 L CA 0.643 55.468 54.840 -0.026 0.000 0.779 66 L CB -0.536 41.511 42.059 -0.020 0.000 0.922 66 L HN 0.268 nan 8.230 nan 0.000 0.443 67 L N -0.391 120.831 121.223 -0.001 0.000 2.023 67 L HA -0.130 4.210 4.340 0.000 0.000 0.205 67 L C 2.378 179.245 176.870 -0.004 0.000 1.073 67 L CA 1.183 56.024 54.840 0.001 0.000 0.745 67 L CB -0.633 41.431 42.059 0.008 0.000 0.900 67 L HN 0.221 nan 8.230 nan 0.000 0.435 68 E N 0.061 120.258 120.200 -0.004 0.000 2.219 68 E HA -0.270 4.080 4.350 0.000 0.000 0.198 68 E C 2.167 178.760 176.600 -0.012 0.000 0.998 68 E CA 0.940 57.336 56.400 -0.007 0.000 0.818 68 E CB -0.069 29.627 29.700 -0.006 0.000 0.741 68 E HN 0.227 nan 8.360 nan 0.000 0.477 69 R N 1.054 121.544 120.500 -0.017 0.000 2.055 69 R HA -0.029 4.311 4.340 0.000 0.000 0.228 69 R C 2.122 178.410 176.300 -0.020 0.000 1.143 69 R CA 1.644 57.730 56.100 -0.024 0.000 0.945 69 R CB -0.756 29.522 30.300 -0.037 0.000 0.841 69 R HN 0.129 nan 8.270 nan 0.000 0.429 70 A N 0.807 123.617 122.820 -0.017 0.000 1.908 70 A HA -0.131 4.189 4.320 0.000 0.000 0.218 70 A C 2.282 179.860 177.584 -0.010 0.000 1.181 70 A CA 1.673 53.702 52.037 -0.013 0.000 0.627 70 A CB -0.817 18.178 19.000 -0.008 0.000 0.818 70 A HN 0.356 nan 8.150 nan 0.000 0.445 71 L N -0.381 120.837 121.223 -0.008 0.000 2.013 71 L HA -0.227 4.113 4.340 0.000 0.000 0.212 71 L C 1.747 178.613 176.870 -0.007 0.000 1.073 71 L CA 1.625 56.461 54.840 -0.006 0.000 0.753 71 L CB -0.841 41.215 42.059 -0.004 0.000 0.890 71 L HN 0.357 nan 8.230 nan 0.000 0.432 72 D N 0.105 120.499 120.400 -0.010 0.000 2.403 72 D HA -0.071 4.569 4.640 0.000 0.000 0.227 72 D C 0.284 176.578 176.300 -0.011 0.000 0.995 72 D CA 0.809 54.803 54.000 -0.010 0.000 0.928 72 D CB 0.002 40.794 40.800 -0.013 0.000 0.887 72 D HN 0.447 nan 8.370 nan 0.000 0.529 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000