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_G DATA FIRST_RESID 6 DATA SEQUENCE STIDSISNGI LNNLLTTLIQ DIVARETT 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 3.079 117.633 114.554 -0.000 0.000 3.035 7 T HA 0.278 4.628 4.350 -0.000 0.000 0.268 7 T C 1.516 176.216 174.700 -0.000 0.000 1.109 7 T CA 0.843 62.943 62.100 -0.000 0.000 1.119 7 T CB -0.231 68.637 68.868 -0.000 0.000 0.900 7 T HN 0.298 8.538 8.240 -0.000 0.000 0.503 8 I N 1.955 122.525 120.570 -0.000 0.000 2.286 8 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 8 I C 1.890 178.007 176.117 -0.000 0.000 1.104 8 I CA 1.341 62.641 61.300 -0.000 0.000 1.397 8 I CB -0.677 37.323 38.000 -0.000 0.000 1.072 8 I HN 0.199 8.409 8.210 -0.000 0.000 0.417 9 D N -0.293 120.107 120.400 -0.000 0.000 2.219 9 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 9 D C 2.247 178.547 176.300 -0.000 0.000 0.970 9 D CA 1.015 55.015 54.000 -0.000 0.000 0.851 9 D CB 0.120 40.920 40.800 -0.000 0.000 0.943 9 D HN 0.190 8.560 8.370 -0.000 0.000 0.488 10 S N -0.053 115.647 115.700 -0.000 0.000 2.406 10 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 10 S C 2.069 176.669 174.600 -0.000 0.000 1.030 10 S CA 0.062 58.262 58.200 -0.000 0.000 0.958 10 S CB 0.014 63.214 63.200 -0.000 0.000 0.811 10 S HN 0.105 8.415 8.310 -0.000 0.000 0.489 11 I N 1.155 121.725 120.570 -0.000 0.000 2.252 11 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 11 I C 2.544 178.661 176.117 -0.000 0.000 1.102 11 I CA 1.077 62.377 61.300 -0.000 0.000 1.385 11 I CB -0.324 37.676 38.000 -0.000 0.000 1.064 11 I HN 0.275 8.485 8.210 -0.000 0.000 0.414 12 S N 0.599 116.299 115.700 -0.000 0.000 2.368 12 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 12 S C 1.822 176.422 174.600 -0.000 0.000 1.030 12 S CA 1.192 59.392 58.200 -0.000 0.000 0.999 12 S CB -0.392 62.808 63.200 -0.000 0.000 0.844 12 S HN 0.436 8.746 8.310 -0.000 0.000 0.459 13 N N 1.116 119.816 118.700 -0.000 0.000 2.166 13 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 13 N C 1.959 177.469 175.510 -0.000 0.000 1.019 13 N CA 1.210 54.260 53.050 -0.000 0.000 0.856 13 N CB -0.540 37.947 38.487 -0.000 0.000 0.993 13 N HN 0.477 8.857 8.380 -0.000 0.000 0.426 14 G N 2.122 110.922 108.800 -0.000 0.000 2.446 14 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 14 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 14 G C 1.589 176.489 174.900 -0.000 0.000 1.168 14 G CA 0.301 45.401 45.100 -0.000 0.000 0.771 14 G HN 0.175 8.465 8.290 -0.000 0.000 0.551 15 I N 0.403 120.973 120.570 -0.000 0.000 2.163 15 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 15 I C 2.695 178.812 176.117 -0.000 0.000 1.085 15 I CA 0.883 62.183 61.300 -0.000 0.000 1.347 15 I CB -1.011 36.989 38.000 -0.000 0.000 1.044 15 I HN 0.140 8.350 8.210 -0.000 0.000 0.408 16 L N 1.661 122.884 121.223 -0.000 0.000 2.042 16 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 16 L C 2.059 178.929 176.870 -0.000 0.000 1.076 16 L CA 1.941 56.781 54.840 -0.000 0.000 0.749 16 L CB -1.012 41.047 42.059 -0.000 0.000 0.893 16 L HN 0.244 8.474 8.230 -0.000 0.000 0.432 17 N N -0.233 118.467 118.700 -0.000 0.000 2.244 17 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 17 N C 1.555 177.065 175.510 -0.000 0.000 1.016 17 N CA 1.073 54.123 53.050 -0.000 0.000 0.866 17 N CB -0.598 37.889 38.487 -0.000 0.000 0.980 17 N HN 0.396 8.776 8.380 -0.000 0.000 0.430 18 N N 1.013 119.713 118.700 -0.000 0.000 2.069 18 N HA -0.060 4.680 4.740 -0.000 0.000 0.191 18 N C 1.815 177.325 175.510 -0.000 0.000 1.031 18 N CA 0.665 53.715 53.050 -0.000 0.000 0.852 18 N CB -0.453 38.034 38.487 -0.000 0.000 1.018 18 N HN 0.267 8.647 8.380 -0.000 0.000 0.423 19 L N 0.525 121.748 121.223 -0.000 0.000 2.017 19 L HA -0.099 4.242 4.340 -0.000 0.000 0.208 19 L C 2.284 179.154 176.870 -0.000 0.000 1.073 19 L CA 0.817 55.657 54.840 -0.000 0.000 0.745 19 L CB -0.517 41.542 42.059 -0.000 0.000 0.894 19 L HN 0.121 8.351 8.230 -0.000 0.000 0.432 20 L N -0.331 120.892 121.223 -0.000 0.000 2.046 20 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 20 L C 2.849 179.719 176.870 -0.000 0.000 1.077 20 L CA 1.947 56.787 54.840 -0.000 0.000 0.747 20 L CB -0.929 41.130 42.059 -0.000 0.000 0.896 20 L HN 0.481 8.711 8.230 -0.000 0.000 0.432 21 T N -5.143 109.411 114.554 -0.000 0.000 2.904 21 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 21 T C 1.778 176.478 174.700 -0.000 0.000 1.059 21 T CA 1.425 63.525 62.100 -0.000 0.000 1.137 21 T CB -0.531 68.337 68.868 -0.000 0.000 0.879 21 T HN 0.173 8.413 8.240 -0.000 0.000 0.467 22 T N 2.255 116.809 114.554 -0.000 0.000 2.746 22 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 22 T C 1.725 176.425 174.700 -0.000 0.000 1.039 22 T CA 1.189 63.289 62.100 -0.000 0.000 1.142 22 T CB -0.471 68.397 68.868 -0.000 0.000 0.866 22 T HN 0.220 8.460 8.240 -0.000 0.000 0.444 23 L N 0.783 122.006 121.223 -0.000 0.000 2.156 23 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 23 L C 2.010 178.880 176.870 -0.000 0.000 1.095 23 L CA 1.330 56.170 54.840 -0.000 0.000 0.770 23 L CB -0.591 41.468 42.059 -0.000 0.000 0.914 23 L HN 0.257 8.487 8.230 -0.000 0.000 0.439 24 I N -0.378 120.192 120.570 -0.000 0.000 2.315 24 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 24 I C 2.577 178.694 176.117 -0.000 0.000 1.117 24 I CA 1.444 62.744 61.300 -0.000 0.000 1.404 24 I CB -0.317 37.683 38.000 -0.000 0.000 1.071 24 I HN 0.482 8.692 8.210 -0.000 0.000 0.419 25 Q N 0.470 120.270 119.800 -0.000 0.000 2.224 25 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 25 Q C 1.267 177.267 176.000 -0.000 0.000 0.970 25 Q CA 1.515 57.318 55.803 -0.000 0.000 0.865 25 Q CB -0.235 28.503 28.738 -0.000 0.000 0.922 25 Q HN 0.385 8.655 8.270 -0.000 0.000 0.445 26 D N 1.335 121.735 120.400 -0.000 0.000 2.097 26 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 26 D C 1.984 178.284 176.300 -0.000 0.000 0.984 26 D CA 1.132 55.132 54.000 -0.000 0.000 0.826 26 D CB -0.097 40.703 40.800 -0.000 0.000 0.973 26 D HN 0.354 8.724 8.370 -0.000 0.000 0.460 27 I N 0.413 120.983 120.570 -0.000 0.000 2.252 27 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 27 I C 2.425 178.542 176.117 -0.000 0.000 1.102 27 I CA 0.552 61.852 61.300 -0.000 0.000 1.385 27 I CB -0.189 37.811 38.000 -0.000 0.000 1.064 27 I HN -0.137 8.073 8.210 -0.000 0.000 0.414 28 V N 1.059 120.973 119.914 -0.000 0.000 2.407 28 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 28 V C 2.665 178.759 176.094 -0.000 0.000 1.055 28 V CA 1.921 64.221 62.300 -0.000 0.000 1.049 28 V CB -0.967 30.856 31.823 -0.000 0.000 0.662 28 V HN 0.504 8.694 8.190 -0.000 0.000 0.455 29 A N -0.307 122.513 122.820 -0.000 0.000 2.015 29 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 29 A C 2.349 179.933 177.584 -0.000 0.000 1.163 29 A CA 1.117 53.154 52.037 -0.000 0.000 0.646 29 A CB -0.408 18.592 19.000 -0.000 0.000 0.806 29 A HN 0.476 8.626 8.150 -0.000 0.000 0.448 30 R N -0.416 120.084 120.500 -0.000 0.000 2.189 30 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 30 R C 1.408 177.708 176.300 -0.000 0.000 1.092 30 R CA 1.120 57.220 56.100 -0.000 0.000 0.989 30 R CB -0.058 30.241 30.300 -0.000 0.000 0.876 30 R HN 0.502 8.772 8.270 -0.000 0.000 0.457 31 E N 0.190 120.390 120.200 -0.000 0.000 2.140 31 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 31 E C 0.991 177.591 176.600 -0.000 0.000 0.973 31 E CA 0.745 57.145 56.400 -0.000 0.000 0.829 31 E CB -0.197 29.503 29.700 -0.000 0.000 0.781 31 E HN 0.276 8.636 8.360 -0.000 0.000 0.466 32 T N 0.615 115.169 114.554 -0.000 0.000 2.918 32 T HA 0.355 4.705 4.350 -0.000 0.000 0.302 32 T C 0.465 175.165 174.700 -0.000 0.000 1.045 32 T CA -0.345 61.755 62.100 -0.000 0.000 1.114 32 T CB 1.386 70.254 68.868 -0.000 0.000 0.965 32 T HN 0.097 8.337 8.240 -0.000 0.000 0.540 33 T N 0.000 114.554 114.554 -0.000 0.000 3.816 33 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 33 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 33 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 33 T HN 0.000 8.240 8.240 -0.000 0.000 0.658