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 1kc8_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 0.000 176.068 176.117 -0.082 0.000 1.063 12 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 12 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 13 P HA 0.022 nan 4.420 nan 0.000 0.261 13 P C 0.748 177.926 177.300 -0.204 0.000 1.173 13 P CA 0.673 63.705 63.100 -0.114 0.000 0.760 13 P CB 0.690 32.288 31.700 -0.169 0.000 0.783 14 E N 2.629 122.795 120.200 -0.057 0.000 2.072 14 E HA -0.150 4.200 4.350 0.000 0.000 0.191 14 E C 1.718 178.285 176.600 -0.056 0.000 0.985 14 E CA 0.960 57.335 56.400 -0.041 0.000 0.801 14 E CB -0.322 29.402 29.700 0.040 0.000 0.750 14 E HN 0.708 nan 8.360 nan 0.000 0.452 15 W N 2.008 123.308 121.300 -0.000 0.000 2.364 15 W HA -0.149 4.511 4.660 -0.000 0.000 0.281 15 W C 1.136 177.655 176.519 -0.000 0.000 1.219 15 W CA 0.700 58.045 57.345 -0.000 0.000 1.220 15 W CB -0.517 28.943 29.460 -0.000 0.000 1.127 15 W HN -0.055 nan 8.180 nan 0.000 0.556 16 K N 0.717 120.470 120.400 -1.078 0.000 2.103 16 K HA -0.115 4.205 4.320 0.000 0.000 0.204 16 K C 2.338 178.696 176.600 -0.404 0.000 1.052 16 K CA 1.541 57.236 56.287 -0.986 0.000 0.945 16 K CB -0.264 31.607 32.500 -1.048 0.000 0.722 16 K HN 0.230 nan 8.250 nan 0.000 0.443 17 Q N 0.697 120.328 119.800 -0.282 0.000 2.119 17 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 17 Q C 1.775 177.723 176.000 -0.086 0.000 0.972 17 Q CA 1.257 56.970 55.803 -0.149 0.000 0.847 17 Q CB 0.112 28.786 28.738 -0.107 0.000 0.903 17 Q HN 0.352 nan 8.270 nan 0.000 0.433 18 E N 0.489 120.657 120.200 -0.053 0.000 2.106 18 E HA -0.211 4.139 4.350 0.000 0.000 0.192 18 E C 1.835 178.440 176.600 0.008 0.000 0.984 18 E CA 0.926 57.326 56.400 0.000 0.000 0.806 18 E CB 0.081 29.809 29.700 0.047 0.000 0.750 18 E HN 0.215 nan 8.360 nan 0.000 0.458 19 E N 0.857 121.061 120.200 0.006 0.000 2.051 19 E HA -0.150 4.200 4.350 0.000 0.000 0.192 19 E C 1.990 178.586 176.600 -0.008 0.000 0.991 19 E CA 0.923 57.339 56.400 0.027 0.000 0.799 19 E CB -0.117 29.616 29.700 0.055 0.000 0.748 19 E HN 0.001 nan 8.360 nan 0.000 0.449 20 V N 1.660 121.546 119.914 -0.048 0.000 2.568 20 V HA -0.257 3.863 4.120 0.000 0.000 0.253 20 V C 1.633 177.713 176.094 -0.024 0.000 1.072 20 V CA 2.073 64.348 62.300 -0.043 0.000 1.084 20 V CB -0.539 31.245 31.823 -0.065 0.000 0.676 20 V HN 0.317 nan 8.190 nan 0.000 0.469 21 D N 0.350 120.739 120.400 -0.018 0.000 2.146 21 D HA -0.019 4.621 4.640 0.000 0.000 0.209 21 D C 2.315 178.615 176.300 0.001 0.000 0.973 21 D CA 1.504 55.499 54.000 -0.009 0.000 0.860 21 D CB -0.278 40.518 40.800 -0.006 0.000 1.015 21 D HN 0.402 nan 8.370 nan 0.000 0.465 22 A N 1.289 124.115 122.820 0.010 0.000 1.948 22 A HA -0.188 4.132 4.320 0.000 0.000 0.220 22 A C 2.369 179.961 177.584 0.013 0.000 1.177 22 A CA 1.137 53.184 52.037 0.016 0.000 0.636 22 A CB -0.847 18.170 19.000 0.028 0.000 0.815 22 A HN 0.218 nan 8.150 nan 0.000 0.449 23 I N -0.732 119.845 120.570 0.011 0.000 2.202 23 I HA -0.193 3.977 4.170 0.000 0.000 0.242 23 I C 2.280 178.399 176.117 0.004 0.000 1.091 23 I CA 1.111 62.416 61.300 0.009 0.000 1.368 23 I CB -0.370 37.634 38.000 0.006 0.000 1.058 23 I HN 0.150 nan 8.210 nan 0.000 0.410 24 V N 0.626 120.540 119.914 -0.001 0.000 2.490 24 V HA -0.252 3.868 4.120 0.000 0.000 0.250 24 V C 2.367 178.461 176.094 0.000 0.000 1.061 24 V CA 1.678 63.976 62.300 -0.002 0.000 1.064 24 V CB -0.576 31.243 31.823 -0.006 0.000 0.670 24 V HN 0.420 nan 8.190 nan 0.000 0.461 25 E N -0.311 119.890 120.200 0.002 0.000 2.031 25 E HA -0.209 4.141 4.350 0.000 0.000 0.193 25 E C 2.270 178.873 176.600 0.005 0.000 0.994 25 E CA 1.498 57.900 56.400 0.004 0.000 0.800 25 E CB -0.162 29.542 29.700 0.006 0.000 0.752 25 E HN 0.506 nan 8.360 nan 0.000 0.447 26 M N 0.237 119.841 119.600 0.006 0.000 2.358 26 M HA -0.123 4.357 4.480 0.000 0.000 0.264 26 M C 2.090 178.393 176.300 0.005 0.000 1.064 26 M CA 0.989 56.293 55.300 0.007 0.000 1.093 26 M CB -0.069 32.536 32.600 0.009 0.000 1.401 26 M HN 0.164 nan 8.290 nan 0.000 0.440 27 I N -0.406 120.166 120.570 0.004 0.000 2.546 27 I HA -0.206 3.964 4.170 0.000 0.000 0.255 27 I C 2.152 178.270 176.117 0.002 0.000 1.163 27 I CA 1.094 62.396 61.300 0.002 0.000 1.457 27 I CB -0.244 37.757 38.000 0.001 0.000 1.092 27 I HN 0.341 nan 8.210 nan 0.000 0.434 28 E N 0.484 120.685 120.200 0.002 0.000 2.112 28 E HA -0.082 4.268 4.350 0.000 0.000 0.190 28 E C 1.165 177.766 176.600 0.002 0.000 0.979 28 E CA 0.777 57.178 56.400 0.001 0.000 0.814 28 E CB 0.267 29.967 29.700 0.001 0.000 0.762 28 E HN 0.465 nan 8.360 nan 0.000 0.460 64 N N 0.133 118.851 118.700 0.030 0.000 2.069 64 N HA -0.198 4.542 4.740 0.000 0.000 0.191 64 N C 1.380 176.896 175.510 0.010 0.000 1.031 64 N CA 2.049 55.110 53.050 0.018 0.000 0.852 64 N CB -0.046 38.450 38.487 0.015 0.000 1.018 64 N HN 0.663 nan 8.380 nan 0.000 0.423 65 T N 0.220 114.779 114.554 0.008 0.000 2.803 65 T HA -0.084 4.266 4.350 0.000 0.000 0.269 65 T C 1.896 176.586 174.700 -0.017 0.000 1.052 65 T CA 0.830 62.927 62.100 -0.005 0.000 1.136 65 T CB -0.451 68.412 68.868 -0.008 0.000 0.864 65 T HN 0.163 nan 8.240 nan 0.000 0.467 66 L N -0.131 121.084 121.223 -0.014 0.000 2.179 66 L HA 0.180 4.520 4.340 0.000 0.000 0.208 66 L C 2.659 179.520 176.870 -0.014 0.000 1.096 66 L CA 0.620 55.444 54.840 -0.027 0.000 0.779 66 L CB -0.501 41.545 42.059 -0.022 0.000 0.922 66 L HN 0.268 nan 8.230 nan 0.000 0.443 67 L N -0.400 120.822 121.223 -0.001 0.000 2.023 67 L HA -0.136 4.204 4.340 0.000 0.000 0.205 67 L C 2.408 179.276 176.870 -0.004 0.000 1.073 67 L CA 1.203 56.044 54.840 0.001 0.000 0.745 67 L CB -0.621 41.443 42.059 0.007 0.000 0.900 67 L HN 0.225 nan 8.230 nan 0.000 0.435 68 E N 0.042 120.240 120.200 -0.005 0.000 2.219 68 E HA -0.278 4.072 4.350 0.000 0.000 0.198 68 E C 2.169 178.761 176.600 -0.012 0.000 0.998 68 E CA 1.017 57.413 56.400 -0.007 0.000 0.818 68 E CB -0.092 29.604 29.700 -0.006 0.000 0.741 68 E HN 0.225 nan 8.360 nan 0.000 0.477 69 R N 1.130 121.620 120.500 -0.018 0.000 2.061 69 R HA -0.070 4.270 4.340 0.000 0.000 0.230 69 R C 2.152 178.440 176.300 -0.021 0.000 1.140 69 R CA 1.766 57.851 56.100 -0.025 0.000 0.940 69 R CB -0.859 29.418 30.300 -0.038 0.000 0.839 69 R HN 0.143 nan 8.270 nan 0.000 0.429 70 A N 0.788 123.597 122.820 -0.018 0.000 1.892 70 A HA -0.157 4.163 4.320 0.000 0.000 0.218 70 A C 2.320 179.898 177.584 -0.010 0.000 1.188 70 A CA 1.822 53.851 52.037 -0.014 0.000 0.631 70 A CB -0.877 18.117 19.000 -0.009 0.000 0.822 70 A HN 0.369 nan 8.150 nan 0.000 0.447 71 L N -0.415 120.804 121.223 -0.008 0.000 2.013 71 L HA -0.230 4.110 4.340 0.000 0.000 0.212 71 L C 1.771 178.637 176.870 -0.008 0.000 1.073 71 L CA 1.627 56.463 54.840 -0.006 0.000 0.753 71 L CB -0.852 41.204 42.059 -0.005 0.000 0.890 71 L HN 0.355 nan 8.230 nan 0.000 0.432 72 D N 0.082 120.476 120.400 -0.010 0.000 2.403 72 D HA -0.070 4.570 4.640 0.000 0.000 0.227 72 D C 0.293 176.587 176.300 -0.011 0.000 0.995 72 D CA 0.821 54.815 54.000 -0.011 0.000 0.928 72 D CB -0.007 40.785 40.800 -0.013 0.000 0.887 72 D HN 0.445 nan 8.370 nan 0.000 0.529 73 D N 0.000 120.394 120.400 -0.011 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 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000