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 3kik_1_E DATA FIRST_RESID 6 DATA SEQUENCE STIDSISNGI LNNLLTTLIQ DIVARET 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 6 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 6 S C 0.000 174.600 174.600 -0.000 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 T N 2.120 116.674 114.554 -0.000 0.000 2.882 7 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 7 T C 1.363 176.063 174.700 -0.000 0.000 1.014 7 T CA -0.130 61.970 62.100 -0.000 0.000 1.049 7 T CB 0.639 69.507 68.868 -0.000 0.000 1.001 7 T HN 0.438 8.678 8.240 -0.000 0.000 0.525 8 I N 0.689 121.259 120.570 -0.000 0.000 2.394 8 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 8 I C 1.637 177.754 176.117 -0.000 0.000 1.136 8 I CA 1.385 62.685 61.300 -0.000 0.000 1.425 8 I CB -0.174 37.825 38.000 -0.000 0.000 1.079 8 I HN 0.638 8.848 8.210 -0.000 0.000 0.425 9 D N 0.035 120.435 120.400 -0.000 0.000 2.194 9 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 9 D C 2.322 178.622 176.300 -0.000 0.000 0.964 9 D CA 1.305 55.305 54.000 -0.000 0.000 0.846 9 D CB 0.065 40.865 40.800 -0.000 0.000 0.962 9 D HN 0.264 8.634 8.370 -0.000 0.000 0.490 10 S N -0.127 115.573 115.700 -0.000 0.000 2.406 10 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 10 S C 1.987 176.587 174.600 -0.000 0.000 1.020 10 S CA 0.480 58.679 58.200 -0.000 0.000 0.965 10 S CB -0.431 62.769 63.200 -0.000 0.000 0.798 10 S HN 0.235 8.545 8.310 -0.000 0.000 0.488 11 I N 1.702 122.272 120.570 -0.000 0.000 2.406 11 I HA -0.081 4.089 4.170 -0.000 0.000 0.249 11 I C 2.655 178.772 176.117 -0.000 0.000 1.122 11 I CA 0.859 62.159 61.300 -0.000 0.000 1.431 11 I CB -0.508 37.492 38.000 -0.000 0.000 1.087 11 I HN 0.279 8.489 8.210 -0.000 0.000 0.424 12 S N 0.968 116.668 115.700 -0.000 0.000 2.359 12 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 12 S C 1.814 176.414 174.600 -0.000 0.000 1.035 12 S CA 1.454 59.654 58.200 -0.000 0.000 1.018 12 S CB -0.399 62.801 63.200 -0.000 0.000 0.876 12 S HN 0.457 8.767 8.310 -0.000 0.000 0.448 13 N N 0.908 119.608 118.700 -0.000 0.000 2.270 13 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 13 N C 1.895 177.405 175.510 -0.000 0.000 1.016 13 N CA 0.988 54.038 53.050 -0.000 0.000 0.870 13 N CB -0.445 38.042 38.487 -0.000 0.000 0.979 13 N HN 0.486 8.866 8.380 -0.000 0.000 0.431 14 G N 1.497 110.297 108.800 -0.000 0.000 2.422 14 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 14 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 14 G C 1.526 176.426 174.900 -0.000 0.000 1.146 14 G CA 0.256 45.356 45.100 -0.000 0.000 0.769 14 G HN 0.146 8.436 8.290 -0.000 0.000 0.547 15 I N 0.398 120.968 120.570 -0.000 0.000 2.193 15 I HA -0.008 4.162 4.170 -0.000 0.000 0.240 15 I C 2.585 178.702 176.117 -0.000 0.000 1.084 15 I CA 0.526 61.827 61.300 -0.000 0.000 1.365 15 I CB -1.207 36.793 38.000 -0.000 0.000 1.064 15 I HN 0.129 8.339 8.210 -0.000 0.000 0.410 16 L N 1.512 122.735 121.223 -0.000 0.000 2.079 16 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 16 L C 2.198 179.068 176.870 -0.000 0.000 1.081 16 L CA 1.842 56.682 54.840 -0.000 0.000 0.752 16 L CB -1.125 40.934 42.059 -0.000 0.000 0.896 16 L HN 0.322 8.552 8.230 -0.000 0.000 0.433 17 N N -0.532 118.168 118.700 -0.000 0.000 2.142 17 N HA -0.249 4.490 4.740 -0.000 0.000 0.186 17 N C 1.765 177.275 175.510 -0.000 0.000 1.023 17 N CA 1.268 54.318 53.050 -0.000 0.000 0.852 17 N CB -0.232 38.255 38.487 -0.000 0.000 0.998 17 N HN 0.529 8.909 8.380 -0.000 0.000 0.424 18 N N 1.358 120.058 118.700 -0.000 0.000 2.120 18 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 18 N C 2.051 177.561 175.510 -0.000 0.000 1.024 18 N CA 0.772 53.822 53.050 -0.000 0.000 0.852 18 N CB -0.195 38.292 38.487 -0.000 0.000 1.003 18 N HN 0.305 8.685 8.380 -0.000 0.000 0.424 19 L N 0.612 121.835 121.223 -0.000 0.000 2.093 19 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 19 L C 2.482 179.352 176.870 -0.000 0.000 1.085 19 L CA 0.701 55.541 54.840 -0.000 0.000 0.755 19 L CB -0.304 41.755 42.059 -0.000 0.000 0.904 19 L HN 0.171 8.401 8.230 -0.000 0.000 0.435 20 L N -0.700 120.523 121.223 -0.000 0.000 2.095 20 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 20 L C 2.762 179.632 176.870 -0.000 0.000 1.080 20 L CA 1.706 56.546 54.840 -0.000 0.000 0.759 20 L CB -0.797 41.262 42.059 -0.000 0.000 0.914 20 L HN 0.417 8.647 8.230 -0.000 0.000 0.439 21 T N -5.120 109.434 114.554 -0.000 0.000 3.023 21 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 21 T C 1.739 176.439 174.700 -0.000 0.000 1.093 21 T CA 1.224 63.324 62.100 -0.000 0.000 1.129 21 T CB -0.338 68.530 68.868 -0.000 0.000 0.899 21 T HN 0.121 8.361 8.240 -0.000 0.000 0.491 22 T N 2.117 116.671 114.554 -0.000 0.000 2.737 22 T HA 0.161 4.511 4.350 -0.000 0.000 0.265 22 T C 1.828 176.528 174.700 -0.000 0.000 1.038 22 T CA 0.981 63.081 62.100 -0.000 0.000 1.144 22 T CB -0.444 68.424 68.868 -0.000 0.000 0.866 22 T HN 0.266 8.506 8.240 -0.000 0.000 0.434 23 L N 0.323 121.546 121.223 -0.000 0.000 1.994 23 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 23 L C 2.435 179.305 176.870 -0.000 0.000 1.071 23 L CA 1.339 56.179 54.840 -0.000 0.000 0.745 23 L CB -0.515 41.544 42.059 -0.000 0.000 0.892 23 L HN 0.274 8.504 8.230 -0.000 0.000 0.431 24 I N -0.713 119.857 120.570 -0.000 0.000 2.151 24 I HA -0.394 3.776 4.170 -0.000 0.000 0.243 24 I C 2.670 178.787 176.117 -0.000 0.000 1.080 24 I CA 1.478 62.779 61.300 -0.000 0.000 1.339 24 I CB -0.420 37.580 38.000 -0.000 0.000 1.039 24 I HN 0.358 8.568 8.210 -0.000 0.000 0.409 25 Q N 0.459 120.259 119.800 -0.000 0.000 2.077 25 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 25 Q C 1.935 177.935 176.000 -0.000 0.000 0.989 25 Q CA 2.018 57.821 55.803 -0.000 0.000 0.853 25 Q CB -0.228 28.510 28.738 -0.000 0.000 0.907 25 Q HN 0.507 8.777 8.270 -0.000 0.000 0.418 26 D N 0.306 120.706 120.400 -0.000 0.000 2.123 26 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 26 D C 1.828 178.128 176.300 -0.000 0.000 0.992 26 D CA 1.074 55.074 54.000 -0.000 0.000 0.833 26 D CB -0.191 40.609 40.800 -0.000 0.000 0.954 26 D HN 0.306 8.676 8.370 -0.000 0.000 0.455 27 I N 0.266 120.836 120.570 -0.000 0.000 2.286 27 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 27 I C 2.361 178.478 176.117 -0.000 0.000 1.104 27 I CA 0.512 61.812 61.300 -0.000 0.000 1.397 27 I CB -0.161 37.839 38.000 -0.000 0.000 1.072 27 I HN -0.119 8.091 8.210 -0.000 0.000 0.417 28 V N 1.213 121.127 119.914 -0.000 0.000 2.427 28 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 28 V C 2.738 178.832 176.094 -0.000 0.000 1.051 28 V CA 1.838 64.138 62.300 -0.000 0.000 1.048 28 V CB -1.003 30.820 31.823 -0.000 0.000 0.666 28 V HN 0.472 8.662 8.190 -0.000 0.000 0.456 29 A N 0.409 123.229 122.820 -0.000 0.000 1.933 29 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 29 A C 2.350 179.934 177.584 -0.000 0.000 1.175 29 A CA 1.716 53.753 52.037 -0.000 0.000 0.628 29 A CB -0.452 18.548 19.000 -0.000 0.000 0.814 29 A HN 0.526 8.676 8.150 -0.000 0.000 0.444 30 R N -1.007 119.493 120.500 -0.000 0.000 2.120 30 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 30 R C 0.453 176.753 176.300 -0.000 0.000 1.123 30 R CA 1.112 57.212 56.100 -0.000 0.000 0.975 30 R CB -0.338 29.962 30.300 -0.000 0.000 0.866 30 R HN 0.672 8.942 8.270 -0.000 0.000 0.446 31 E N -1.196 119.004 120.200 -0.000 0.000 3.673 31 E HA -0.247 4.103 4.350 -0.000 0.000 0.309 31 E C -0.128 176.472 176.600 -0.000 0.000 0.819 31 E CA 1.149 57.549 56.400 -0.000 0.000 1.111 31 E CB -1.057 28.643 29.700 -0.000 0.000 1.561 31 E HN 0.366 8.726 8.360 -0.000 0.000 0.450 32 T N 0.000 114.554 114.554 -0.000 0.000 3.816 32 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 32 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 32 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 32 T HN 0.000 8.240 8.240 -0.000 0.000 0.658