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 1k9m_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 0.000 176.066 176.117 -0.084 0.000 1.063 12 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 13 P HA 0.031 nan 4.420 nan 0.000 0.261 13 P C 0.729 177.913 177.300 -0.193 0.000 1.173 13 P CA 0.641 63.670 63.100 -0.118 0.000 0.760 13 P CB 0.691 32.273 31.700 -0.198 0.000 0.783 14 E N 2.537 122.709 120.200 -0.047 0.000 2.072 14 E HA -0.144 4.206 4.350 0.000 0.000 0.191 14 E C 1.707 178.290 176.600 -0.028 0.000 0.985 14 E CA 0.902 57.284 56.400 -0.029 0.000 0.801 14 E CB -0.313 29.414 29.700 0.045 0.000 0.750 14 E HN 0.708 nan 8.360 nan 0.000 0.452 15 W N 2.036 123.336 121.300 -0.000 0.000 2.364 15 W HA -0.145 4.515 4.660 -0.000 0.000 0.281 15 W C 1.118 177.637 176.519 -0.000 0.000 1.219 15 W CA 0.689 58.034 57.345 -0.000 0.000 1.220 15 W CB -0.506 28.954 29.460 -0.000 0.000 1.127 15 W HN -0.061 nan 8.180 nan 0.000 0.556 16 K N 0.720 120.550 120.400 -0.950 0.000 2.155 16 K HA -0.108 4.212 4.320 0.000 0.000 0.203 16 K C 2.313 178.696 176.600 -0.360 0.000 1.052 16 K CA 1.476 57.229 56.287 -0.890 0.000 0.948 16 K CB -0.250 31.643 32.500 -1.012 0.000 0.728 16 K HN 0.244 nan 8.250 nan 0.000 0.448 17 Q N 0.638 120.287 119.800 -0.252 0.000 2.123 17 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 17 Q C 1.714 177.672 176.000 -0.070 0.000 0.966 17 Q CA 1.150 56.874 55.803 -0.132 0.000 0.845 17 Q CB 0.161 28.841 28.738 -0.097 0.000 0.907 17 Q HN 0.355 nan 8.270 nan 0.000 0.439 18 E N 0.483 120.662 120.200 -0.036 0.000 2.107 18 E HA -0.197 4.153 4.350 0.000 0.000 0.191 18 E C 1.816 178.429 176.600 0.020 0.000 0.982 18 E CA 0.843 57.251 56.400 0.012 0.000 0.809 18 E CB 0.109 29.844 29.700 0.058 0.000 0.756 18 E HN 0.202 nan 8.360 nan 0.000 0.459 19 E N 0.958 121.174 120.200 0.025 0.000 2.031 19 E HA -0.159 4.191 4.350 0.000 0.000 0.193 19 E C 2.012 178.614 176.600 0.003 0.000 0.994 19 E CA 1.068 57.494 56.400 0.043 0.000 0.800 19 E CB -0.185 29.561 29.700 0.076 0.000 0.752 19 E HN -0.000 nan 8.360 nan 0.000 0.447 20 V N 1.746 121.638 119.914 -0.037 0.000 2.660 20 V HA -0.269 3.851 4.120 0.000 0.000 0.257 20 V C 1.697 177.780 176.094 -0.018 0.000 1.088 20 V CA 2.089 64.368 62.300 -0.035 0.000 1.106 20 V CB -0.579 31.209 31.823 -0.058 0.000 0.686 20 V HN 0.316 nan 8.190 nan 0.000 0.481 21 D N 0.326 120.719 120.400 -0.012 0.000 2.154 21 D HA -0.020 4.620 4.640 0.000 0.000 0.211 21 D C 2.327 178.630 176.300 0.005 0.000 0.977 21 D CA 1.503 55.501 54.000 -0.004 0.000 0.869 21 D CB -0.300 40.498 40.800 -0.002 0.000 1.022 21 D HN 0.392 nan 8.370 nan 0.000 0.461 22 A N 1.451 124.279 122.820 0.013 0.000 1.927 22 A HA -0.217 4.103 4.320 0.000 0.000 0.220 22 A C 2.389 179.983 177.584 0.015 0.000 1.185 22 A CA 1.350 53.398 52.037 0.019 0.000 0.639 22 A CB -0.968 18.050 19.000 0.030 0.000 0.820 22 A HN 0.237 nan 8.150 nan 0.000 0.451 23 I N -0.714 119.865 120.570 0.014 0.000 2.179 23 I HA -0.209 3.961 4.170 0.000 0.000 0.242 23 I C 2.288 178.409 176.117 0.006 0.000 1.088 23 I CA 1.240 62.547 61.300 0.012 0.000 1.357 23 I CB -0.403 37.602 38.000 0.009 0.000 1.051 23 I HN 0.161 nan 8.210 nan 0.000 0.409 24 V N 0.599 120.514 119.914 0.002 0.000 2.594 24 V HA -0.251 3.869 4.120 0.000 0.000 0.253 24 V C 2.355 178.450 176.094 0.002 0.000 1.069 24 V CA 1.656 63.955 62.300 -0.001 0.000 1.082 24 V CB -0.586 31.234 31.823 -0.005 0.000 0.680 24 V HN 0.422 nan 8.190 nan 0.000 0.469 25 E N -0.314 119.888 120.200 0.004 0.000 2.015 25 E HA -0.205 4.145 4.350 0.000 0.000 0.191 25 E C 2.274 178.877 176.600 0.006 0.000 0.991 25 E CA 1.481 57.884 56.400 0.005 0.000 0.802 25 E CB -0.161 29.544 29.700 0.007 0.000 0.759 25 E HN 0.505 nan 8.360 nan 0.000 0.447 26 M N 0.246 119.851 119.600 0.007 0.000 2.279 26 M HA -0.124 4.356 4.480 0.000 0.000 0.264 26 M C 2.089 178.392 176.300 0.006 0.000 1.062 26 M CA 1.003 56.307 55.300 0.007 0.000 1.099 26 M CB -0.071 32.535 32.600 0.010 0.000 1.394 26 M HN 0.165 nan 8.290 nan 0.000 0.426 27 I N -0.409 120.164 120.570 0.005 0.000 2.546 27 I HA -0.207 3.963 4.170 0.000 0.000 0.255 27 I C 2.125 178.243 176.117 0.002 0.000 1.163 27 I CA 1.096 62.398 61.300 0.003 0.000 1.457 27 I CB -0.243 37.758 38.000 0.002 0.000 1.092 27 I HN 0.345 nan 8.210 nan 0.000 0.434 28 E N 0.432 120.634 120.200 0.002 0.000 2.112 28 E HA -0.070 4.280 4.350 0.000 0.000 0.190 28 E C 1.111 177.713 176.600 0.002 0.000 0.979 28 E CA 0.679 57.080 56.400 0.002 0.000 0.814 28 E CB 0.299 30.000 29.700 0.001 0.000 0.762 28 E HN 0.462 nan 8.360 nan 0.000 0.460 64 N N 0.132 118.849 118.700 0.029 0.000 2.069 64 N HA -0.197 4.543 4.740 0.000 0.000 0.191 64 N C 1.330 176.845 175.510 0.009 0.000 1.031 64 N CA 2.102 55.162 53.050 0.017 0.000 0.852 64 N CB -0.032 38.464 38.487 0.015 0.000 1.018 64 N HN 0.651 nan 8.380 nan 0.000 0.423 65 T N 0.307 114.865 114.554 0.006 0.000 2.803 65 T HA -0.081 4.269 4.350 0.000 0.000 0.269 65 T C 1.944 176.632 174.700 -0.019 0.000 1.052 65 T CA 0.814 62.909 62.100 -0.007 0.000 1.136 65 T CB -0.473 68.388 68.868 -0.011 0.000 0.864 65 T HN 0.160 nan 8.240 nan 0.000 0.467 66 L N -0.018 121.196 121.223 -0.015 0.000 2.179 66 L HA 0.155 4.495 4.340 0.000 0.000 0.208 66 L C 2.654 179.516 176.870 -0.013 0.000 1.096 66 L CA 0.718 55.542 54.840 -0.027 0.000 0.779 66 L CB -0.554 41.494 42.059 -0.018 0.000 0.922 66 L HN 0.274 nan 8.230 nan 0.000 0.443 67 L N -0.486 120.736 121.223 -0.001 0.000 2.049 67 L HA -0.119 4.221 4.340 0.000 0.000 0.203 67 L C 2.378 179.246 176.870 -0.004 0.000 1.074 67 L CA 1.117 55.958 54.840 0.001 0.000 0.749 67 L CB -0.626 41.438 42.059 0.008 0.000 0.907 67 L HN 0.210 nan 8.230 nan 0.000 0.439 68 E N 0.109 120.306 120.200 -0.005 0.000 2.219 68 E HA -0.268 4.082 4.350 0.000 0.000 0.198 68 E C 2.171 178.764 176.600 -0.012 0.000 0.998 68 E CA 0.942 57.338 56.400 -0.007 0.000 0.818 68 E CB -0.063 29.633 29.700 -0.006 0.000 0.741 68 E HN 0.225 nan 8.360 nan 0.000 0.477 69 R N 1.072 121.562 120.500 -0.017 0.000 2.055 69 R HA -0.040 4.300 4.340 0.000 0.000 0.228 69 R C 2.132 178.420 176.300 -0.020 0.000 1.143 69 R CA 1.673 57.759 56.100 -0.024 0.000 0.945 69 R CB -0.771 29.507 30.300 -0.037 0.000 0.841 69 R HN 0.130 nan 8.270 nan 0.000 0.429 70 A N 0.740 123.550 122.820 -0.017 0.000 1.908 70 A HA -0.131 4.189 4.320 0.000 0.000 0.218 70 A C 2.281 179.859 177.584 -0.009 0.000 1.181 70 A CA 1.645 53.674 52.037 -0.012 0.000 0.627 70 A CB -0.785 18.211 19.000 -0.007 0.000 0.818 70 A HN 0.361 nan 8.150 nan 0.000 0.445 71 L N -0.459 120.760 121.223 -0.007 0.000 2.042 71 L HA -0.201 4.139 4.340 0.000 0.000 0.210 71 L C 1.641 178.506 176.870 -0.007 0.000 1.076 71 L CA 1.502 56.339 54.840 -0.006 0.000 0.749 71 L CB -0.755 41.301 42.059 -0.004 0.000 0.893 71 L HN 0.345 nan 8.230 nan 0.000 0.432 72 D N 0.080 120.474 120.400 -0.010 0.000 2.403 72 D HA -0.054 4.586 4.640 0.000 0.000 0.227 72 D C 0.243 176.537 176.300 -0.010 0.000 0.995 72 D CA 0.757 54.751 54.000 -0.010 0.000 0.928 72 D CB 0.042 40.835 40.800 -0.013 0.000 0.887 72 D HN 0.432 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 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000