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_F 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 2.751 117.305 114.554 -0.000 0.000 2.942 7 T HA 0.237 4.587 4.350 -0.000 0.000 0.265 7 T C 1.664 176.364 174.700 -0.000 0.000 1.062 7 T CA 1.012 63.112 62.100 -0.000 0.000 1.139 7 T CB -0.249 68.619 68.868 -0.000 0.000 0.883 7 T HN 0.322 8.562 8.240 -0.000 0.000 0.468 8 I N 2.098 122.668 120.570 -0.000 0.000 2.335 8 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 8 I C 1.841 177.958 176.117 -0.000 0.000 1.129 8 I CA 1.452 62.752 61.300 -0.000 0.000 1.402 8 I CB -0.894 37.106 38.000 -0.000 0.000 1.069 8 I HN 0.200 8.410 8.210 -0.000 0.000 0.424 9 D N 0.275 120.675 120.400 -0.000 0.000 2.219 9 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 9 D C 2.350 178.650 176.300 -0.000 0.000 0.970 9 D CA 0.850 54.850 54.000 -0.000 0.000 0.851 9 D CB 0.101 40.901 40.800 -0.000 0.000 0.943 9 D HN 0.188 8.558 8.370 -0.000 0.000 0.488 10 S N 0.317 116.017 115.700 -0.000 0.000 2.371 10 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 10 S C 1.931 176.531 174.600 -0.000 0.000 1.029 10 S CA 0.310 58.510 58.200 -0.000 0.000 0.978 10 S CB 0.140 63.340 63.200 -0.000 0.000 0.833 10 S HN 0.180 8.490 8.310 -0.000 0.000 0.466 11 I N 2.155 122.725 120.570 -0.000 0.000 2.226 11 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 11 I C 2.247 178.364 176.117 -0.000 0.000 1.100 11 I CA 1.158 62.458 61.300 -0.000 0.000 1.374 11 I CB -1.827 36.173 38.000 -0.000 0.000 1.057 11 I HN 0.173 8.383 8.210 -0.000 0.000 0.413 12 S N 1.059 116.759 115.700 -0.000 0.000 2.371 12 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 12 S C 1.774 176.374 174.600 -0.000 0.000 1.029 12 S CA 0.800 59.000 58.200 -0.000 0.000 0.978 12 S CB -0.261 62.939 63.200 -0.000 0.000 0.833 12 S HN 0.452 8.762 8.310 -0.000 0.000 0.466 13 N N 1.440 120.140 118.700 -0.000 0.000 2.244 13 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 13 N C 1.819 177.329 175.510 -0.000 0.000 1.016 13 N CA 1.118 54.168 53.050 -0.000 0.000 0.866 13 N CB -0.563 37.924 38.487 -0.000 0.000 0.980 13 N HN 0.499 8.879 8.380 -0.000 0.000 0.430 14 G N 1.161 109.961 108.800 -0.000 0.000 2.421 14 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 14 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 14 G C 1.580 176.480 174.900 -0.000 0.000 1.143 14 G CA 0.104 45.204 45.100 -0.000 0.000 0.784 14 G HN 0.177 8.467 8.290 -0.000 0.000 0.541 15 I N 0.427 120.997 120.570 -0.000 0.000 2.233 15 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 15 I C 2.634 178.751 176.117 -0.000 0.000 1.093 15 I CA 0.678 61.978 61.300 -0.000 0.000 1.380 15 I CB -0.873 37.127 38.000 -0.000 0.000 1.067 15 I HN 0.168 8.378 8.210 -0.000 0.000 0.413 16 L N 1.031 122.254 121.223 -0.000 0.000 1.989 16 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 16 L C 2.285 179.155 176.870 -0.000 0.000 1.071 16 L CA 1.889 56.729 54.840 -0.000 0.000 0.749 16 L CB -0.349 41.710 42.059 -0.000 0.000 0.890 16 L HN 0.254 8.484 8.230 -0.000 0.000 0.431 17 N N 0.245 118.945 118.700 -0.000 0.000 2.244 17 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 17 N C 1.502 177.012 175.510 -0.000 0.000 1.016 17 N CA 1.092 54.142 53.050 -0.000 0.000 0.866 17 N CB -0.363 38.124 38.487 -0.000 0.000 0.980 17 N HN 0.334 8.714 8.380 -0.000 0.000 0.430 18 N N 0.089 118.789 118.700 -0.000 0.000 2.331 18 N HA 0.045 4.785 4.740 -0.000 0.000 0.180 18 N C 1.466 176.976 175.510 -0.000 0.000 1.019 18 N CA 0.362 53.412 53.050 -0.000 0.000 0.881 18 N CB -0.106 38.381 38.487 -0.000 0.000 0.972 18 N HN 0.260 8.640 8.380 -0.000 0.000 0.435 19 L N -0.224 120.999 121.223 -0.000 0.000 2.156 19 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 19 L C 1.882 178.752 176.870 -0.000 0.000 1.095 19 L CA 0.652 55.492 54.840 -0.000 0.000 0.770 19 L CB -0.216 41.843 42.059 -0.000 0.000 0.914 19 L HN 0.156 8.386 8.230 -0.000 0.000 0.439 20 L N -0.696 120.527 121.223 -0.000 0.000 2.095 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 20 L C 2.857 179.727 176.870 -0.000 0.000 1.080 20 L CA 1.597 56.437 54.840 -0.000 0.000 0.759 20 L CB -0.795 41.264 42.059 -0.000 0.000 0.914 20 L HN 0.408 8.638 8.230 -0.000 0.000 0.439 21 T N -3.922 110.632 114.554 -0.000 0.000 2.803 21 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 21 T C 1.708 176.408 174.700 -0.000 0.000 1.052 21 T CA 1.916 64.016 62.100 -0.000 0.000 1.136 21 T CB -0.788 68.080 68.868 -0.000 0.000 0.864 21 T HN 0.259 8.499 8.240 -0.000 0.000 0.467 22 T N 2.177 116.731 114.554 -0.000 0.000 2.812 22 T HA 0.105 4.455 4.350 -0.000 0.000 0.264 22 T C 1.785 176.485 174.700 -0.000 0.000 1.042 22 T CA 1.027 63.127 62.100 -0.000 0.000 1.140 22 T CB -0.452 68.416 68.868 -0.000 0.000 0.870 22 T HN 0.276 8.516 8.240 -0.000 0.000 0.445 23 L N 1.254 122.477 121.223 -0.000 0.000 2.056 23 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 23 L C 2.082 178.952 176.870 -0.000 0.000 1.078 23 L CA 1.393 56.233 54.840 -0.000 0.000 0.749 23 L CB -0.722 41.337 42.059 -0.000 0.000 0.901 23 L HN 0.235 8.465 8.230 -0.000 0.000 0.433 24 I N -0.735 119.835 120.570 -0.000 0.000 2.286 24 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 24 I C 2.536 178.653 176.117 -0.000 0.000 1.115 24 I CA 1.212 62.512 61.300 -0.000 0.000 1.392 24 I CB -0.365 37.635 38.000 -0.000 0.000 1.065 24 I HN 0.436 8.646 8.210 -0.000 0.000 0.418 25 Q N 0.531 120.331 119.800 -0.000 0.000 2.061 25 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 25 Q C 1.850 177.850 176.000 -0.000 0.000 0.984 25 Q CA 1.768 57.571 55.803 -0.000 0.000 0.846 25 Q CB -0.139 28.599 28.738 -0.000 0.000 0.902 25 Q HN 0.509 8.779 8.270 -0.000 0.000 0.421 26 D N 0.501 120.901 120.400 -0.000 0.000 2.097 26 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 26 D C 1.925 178.225 176.300 -0.000 0.000 0.989 26 D CA 1.014 55.014 54.000 -0.000 0.000 0.827 26 D CB -0.257 40.543 40.800 -0.000 0.000 0.966 26 D HN 0.244 8.614 8.370 -0.000 0.000 0.456 27 I N 0.571 121.141 120.570 -0.000 0.000 2.127 27 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 27 I C 2.527 178.644 176.117 -0.000 0.000 1.075 27 I CA 0.701 62.001 61.300 -0.000 0.000 1.334 27 I CB -0.263 37.737 38.000 -0.000 0.000 1.040 27 I HN -0.119 8.091 8.210 -0.000 0.000 0.405 28 V N 1.021 120.935 119.914 -0.000 0.000 2.332 28 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 28 V C 2.649 178.743 176.094 -0.000 0.000 1.055 28 V CA 2.072 64.373 62.300 -0.000 0.000 1.038 28 V CB -0.989 30.834 31.823 -0.000 0.000 0.651 28 V HN 0.529 8.719 8.190 -0.000 0.000 0.450 29 A N -0.595 122.225 122.820 -0.000 0.000 2.015 29 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 29 A C 2.358 179.942 177.584 -0.000 0.000 1.163 29 A CA 1.316 53.353 52.037 -0.000 0.000 0.646 29 A CB -0.446 18.553 19.000 -0.000 0.000 0.806 29 A HN 0.497 8.647 8.150 -0.000 0.000 0.448 30 R N -0.249 120.251 120.500 -0.000 0.000 2.115 30 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 30 R C 0.743 177.043 176.300 -0.000 0.000 1.100 30 R CA 1.075 57.175 56.100 -0.000 0.000 0.980 30 R CB -0.038 30.262 30.300 -0.000 0.000 0.875 30 R HN 0.454 8.724 8.270 -0.000 0.000 0.445 31 E N 1.002 121.201 120.200 -0.000 0.000 2.445 31 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 31 E C 0.415 177.015 176.600 -0.000 0.000 1.069 31 E CA 0.552 56.952 56.400 -0.000 0.000 0.871 31 E CB -0.160 29.540 29.700 -0.000 0.000 0.991 31 E HN 0.399 8.759 8.360 -0.000 0.000 0.481 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