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 3kjl_1_G DATA FIRST_RESID 11 DATA SEQUENCE ISNGILNNLL TTLIQDIVAR ETT 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 11 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 11 I C 0.000 176.117 176.117 -0.000 0.000 1.063 11 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 11 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 12 S N 1.045 116.745 115.700 -0.000 0.000 2.400 12 S HA -0.285 4.185 4.470 -0.000 0.000 0.234 12 S C 1.456 176.056 174.600 -0.000 0.000 1.049 12 S CA 2.343 60.543 58.200 -0.000 0.000 1.039 12 S CB -0.531 62.669 63.200 -0.000 0.000 0.856 12 S HN 0.841 9.151 8.310 -0.000 0.000 0.465 13 N N 2.484 121.184 118.700 -0.000 0.000 2.084 13 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 13 N C 1.966 177.476 175.510 -0.000 0.000 1.030 13 N CA 1.791 54.841 53.050 -0.000 0.000 0.849 13 N CB -1.399 37.088 38.487 -0.000 0.000 1.012 13 N HN 0.536 8.916 8.380 -0.000 0.000 0.423 14 G N 1.973 110.773 108.800 -0.000 0.000 2.553 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 14 G C 1.828 176.728 174.900 -0.000 0.000 1.195 14 G CA 1.089 46.188 45.100 -0.000 0.000 0.779 14 G HN 0.386 8.676 8.290 -0.000 0.000 0.577 15 I N 0.345 120.915 120.570 -0.000 0.000 2.113 15 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 15 I C 2.663 178.780 176.117 -0.000 0.000 1.064 15 I CA 1.234 62.534 61.300 -0.000 0.000 1.320 15 I CB -0.385 37.615 38.000 -0.000 0.000 1.028 15 I HN 0.222 8.432 8.210 -0.000 0.000 0.406 16 L N 1.486 122.709 121.223 -0.000 0.000 2.013 16 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 16 L C 2.113 178.983 176.870 -0.000 0.000 1.073 16 L CA 2.021 56.861 54.840 -0.000 0.000 0.753 16 L CB -1.170 40.889 42.059 -0.000 0.000 0.890 16 L HN 0.227 8.457 8.230 -0.000 0.000 0.432 17 N N 0.495 119.195 118.700 -0.000 0.000 2.061 17 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 17 N C 1.538 177.048 175.510 -0.000 0.000 1.030 17 N CA 1.845 54.895 53.050 -0.000 0.000 0.856 17 N CB -0.751 37.736 38.487 -0.000 0.000 1.023 17 N HN 0.558 8.938 8.380 -0.000 0.000 0.424 18 N N 0.775 119.475 118.700 -0.000 0.000 2.043 18 N HA -0.085 4.655 4.740 -0.000 0.000 0.193 18 N C 1.791 177.301 175.510 -0.000 0.000 1.037 18 N CA 0.843 53.893 53.050 -0.000 0.000 0.851 18 N CB -0.492 37.995 38.487 -0.000 0.000 1.027 18 N HN 0.174 8.554 8.380 -0.000 0.000 0.422 19 L N 0.325 121.548 121.223 -0.000 0.000 2.043 19 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 19 L C 2.027 178.897 176.870 -0.000 0.000 1.075 19 L CA 1.083 55.923 54.840 -0.000 0.000 0.752 19 L CB -0.452 41.607 42.059 -0.000 0.000 0.891 19 L HN 0.236 8.466 8.230 -0.000 0.000 0.432 20 L N -1.128 120.095 121.223 -0.000 0.000 2.072 20 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 20 L C 2.810 179.680 176.870 -0.000 0.000 1.079 20 L CA 1.666 56.507 54.840 -0.000 0.000 0.752 20 L CB -1.087 40.972 42.059 -0.000 0.000 0.906 20 L HN 0.420 8.650 8.230 -0.000 0.000 0.436 21 T N -3.943 110.611 114.554 -0.000 0.000 2.737 21 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 21 T C 1.843 176.543 174.700 -0.000 0.000 1.038 21 T CA 1.744 63.844 62.100 -0.000 0.000 1.144 21 T CB -0.876 67.992 68.868 -0.000 0.000 0.866 21 T HN 0.166 8.406 8.240 -0.000 0.000 0.434 22 T N 2.199 116.753 114.554 -0.000 0.000 2.803 22 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 22 T C 1.764 176.464 174.700 -0.000 0.000 1.052 22 T CA 1.052 63.152 62.100 -0.000 0.000 1.136 22 T CB -0.498 68.370 68.868 -0.000 0.000 0.864 22 T HN 0.154 8.394 8.240 -0.000 0.000 0.467 23 L N 0.622 121.845 121.223 -0.000 0.000 2.156 23 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 23 L C 2.014 178.884 176.870 -0.000 0.000 1.095 23 L CA 1.304 56.144 54.840 -0.000 0.000 0.770 23 L CB -0.467 41.592 42.059 -0.000 0.000 0.914 23 L HN 0.267 8.497 8.230 -0.000 0.000 0.439 24 I N -1.167 119.403 120.570 -0.000 0.000 2.353 24 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 24 I C 2.352 178.469 176.117 -0.000 0.000 1.119 24 I CA 0.914 62.214 61.300 -0.000 0.000 1.417 24 I CB -0.196 37.804 38.000 -0.000 0.000 1.078 24 I HN 0.343 8.553 8.210 -0.000 0.000 0.421 25 Q N 0.447 120.247 119.800 -0.000 0.000 2.084 25 Q HA -0.211 4.130 4.340 -0.000 0.000 0.202 25 Q C 1.759 177.759 176.000 -0.000 0.000 0.978 25 Q CA 1.462 57.265 55.803 -0.000 0.000 0.844 25 Q CB -0.099 28.639 28.738 -0.000 0.000 0.898 25 Q HN 0.458 8.728 8.270 -0.000 0.000 0.426 26 D N 0.582 120.982 120.400 -0.000 0.000 2.117 26 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 26 D C 1.876 178.176 176.300 -0.000 0.000 0.987 26 D CA 0.994 54.994 54.000 -0.000 0.000 0.829 26 D CB -0.017 40.783 40.800 -0.000 0.000 0.961 26 D HN 0.265 8.635 8.370 -0.000 0.000 0.460 27 I N 0.647 121.217 120.570 -0.000 0.000 2.252 27 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 27 I C 2.413 178.530 176.117 -0.000 0.000 1.102 27 I CA 0.574 61.874 61.300 -0.000 0.000 1.385 27 I CB -0.060 37.940 38.000 -0.000 0.000 1.064 27 I HN -0.127 8.083 8.210 -0.000 0.000 0.414 28 V N 0.935 120.848 119.914 -0.000 0.000 2.515 28 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 28 V C 2.643 178.738 176.094 -0.000 0.000 1.058 28 V CA 1.716 64.016 62.300 -0.000 0.000 1.064 28 V CB -0.885 30.938 31.823 -0.000 0.000 0.675 28 V HN 0.464 8.654 8.190 -0.000 0.000 0.461 29 A N -0.156 122.664 122.820 -0.000 0.000 1.930 29 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 29 A C 2.414 179.998 177.584 -0.000 0.000 1.175 29 A CA 1.423 53.460 52.037 -0.000 0.000 0.627 29 A CB -0.437 18.563 19.000 -0.000 0.000 0.815 29 A HN 0.446 8.596 8.150 -0.000 0.000 0.443 30 R N -0.879 119.621 120.500 -0.000 0.000 2.081 30 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 30 R C 2.202 178.502 176.300 -0.000 0.000 1.131 30 R CA 1.568 57.668 56.100 -0.000 0.000 0.960 30 R CB -0.203 30.097 30.300 -0.000 0.000 0.856 30 R HN 0.538 8.808 8.270 -0.000 0.000 0.436 31 E N 0.383 120.583 120.200 -0.000 0.000 2.110 31 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 31 E C -0.096 176.504 176.600 -0.000 0.000 0.988 31 E CA 0.917 57.317 56.400 -0.000 0.000 0.804 31 E CB -0.094 29.606 29.700 -0.000 0.000 0.745 31 E HN 0.019 8.379 8.360 -0.000 0.000 0.458 32 T N 2.644 117.198 114.554 -0.000 0.000 2.765 32 T HA 0.071 4.421 4.350 -0.000 0.000 0.284 32 T C -0.044 174.656 174.700 -0.000 0.000 0.946 32 T CA 0.712 62.812 62.100 -0.000 0.000 1.185 32 T CB -0.741 68.127 68.868 -0.000 0.000 0.887 32 T HN 0.578 8.818 8.240 -0.000 0.000 0.532 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