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 3cba_1_D DATA FIRST_RESID 1 DATA SEQUENCE AXAEAAEKAA KYAAEAAEKA AKAXA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 4 E N 0.879 121.083 120.200 0.006 0.000 2.077 4 E HA -0.111 4.239 4.350 0.000 0.000 0.193 4 E C 2.226 178.831 176.600 0.008 0.000 0.989 4 E CA 1.368 57.772 56.400 0.007 0.000 0.800 4 E CB -0.254 29.449 29.700 0.005 0.000 0.746 4 E HN 0.660 nan 8.360 nan 0.000 0.452 5 A N 1.575 124.398 122.820 0.006 0.000 1.898 5 A HA -0.054 4.266 4.320 0.000 0.000 0.216 5 A C 2.431 180.022 177.584 0.012 0.000 1.181 5 A CA 1.840 53.881 52.037 0.006 0.000 0.620 5 A CB -0.513 18.488 19.000 0.002 0.000 0.819 5 A HN 0.267 nan 8.150 nan 0.000 0.442 6 A N -0.370 122.458 122.820 0.013 0.000 1.902 6 A HA -0.182 4.138 4.320 0.000 0.000 0.217 6 A C 2.038 179.636 177.584 0.023 0.000 1.181 6 A CA 1.790 53.837 52.037 0.017 0.000 0.623 6 A CB -0.527 18.481 19.000 0.014 0.000 0.818 6 A HN 0.677 nan 8.150 nan 0.000 0.443 7 E N -0.021 120.191 120.200 0.020 0.000 2.077 7 E HA -0.219 4.131 4.350 0.000 0.000 0.193 7 E C 1.939 178.558 176.600 0.032 0.000 0.989 7 E CA 1.419 57.832 56.400 0.022 0.000 0.800 7 E CB -0.105 29.605 29.700 0.017 0.000 0.746 7 E HN 0.624 nan 8.360 nan 0.000 0.452 8 K N 0.105 120.524 120.400 0.031 0.000 2.057 8 K HA -0.128 4.192 4.320 0.000 0.000 0.207 8 K C 2.156 178.799 176.600 0.071 0.000 1.049 8 K CA 1.156 57.468 56.287 0.041 0.000 0.931 8 K CB -0.152 32.362 32.500 0.023 0.000 0.714 8 K HN 0.133 nan 8.250 nan 0.000 0.440 9 A N 1.439 124.295 122.820 0.061 0.000 1.877 9 A HA -0.134 4.186 4.320 0.000 0.000 0.216 9 A C 2.373 180.029 177.584 0.119 0.000 1.186 9 A CA 1.919 54.013 52.037 0.095 0.000 0.620 9 A CB -0.794 18.243 19.000 0.061 0.000 0.822 9 A HN 0.342 nan 8.150 nan 0.000 0.443 10 A N -0.416 122.445 122.820 0.069 0.000 1.933 10 A HA -0.162 4.158 4.320 0.000 0.000 0.218 10 A C 2.119 179.730 177.584 0.045 0.000 1.175 10 A CA 1.820 53.887 52.037 0.049 0.000 0.628 10 A CB -0.427 18.590 19.000 0.028 0.000 0.814 10 A HN 0.537 nan 8.150 nan 0.000 0.444 11 K N -1.713 118.722 120.400 0.057 0.000 2.057 11 K HA -0.181 4.140 4.320 0.000 0.000 0.207 11 K C 1.960 178.599 176.600 0.065 0.000 1.049 11 K CA 1.767 58.083 56.287 0.049 0.000 0.931 11 K CB -0.392 32.140 32.500 0.053 0.000 0.714 11 K HN 0.682 nan 8.250 nan 0.000 0.440 12 Y N 1.205 121.505 120.300 -0.000 0.000 2.128 12 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 12 Y C 2.168 178.068 175.900 -0.000 0.000 1.154 12 Y CA 1.678 59.778 58.100 -0.000 0.000 1.149 12 Y CB -0.252 38.208 38.460 -0.000 0.000 0.976 12 Y HN 0.050 nan 8.280 nan 0.000 0.505 13 A N 0.706 123.441 122.820 -0.142 0.000 1.933 13 A HA -0.134 4.186 4.320 0.000 0.000 0.218 13 A C 2.379 179.852 177.584 -0.184 0.000 1.175 13 A CA 1.817 53.725 52.037 -0.215 0.000 0.628 13 A CB -1.497 17.477 19.000 -0.043 0.000 0.814 13 A HN 0.666 nan 8.150 nan 0.000 0.444 14 A N -0.507 122.251 122.820 -0.104 0.000 1.933 14 A HA -0.133 4.188 4.320 0.000 0.000 0.218 14 A C 1.966 179.490 177.584 -0.100 0.000 1.175 14 A CA 1.601 53.592 52.037 -0.078 0.000 0.628 14 A CB -0.371 18.606 19.000 -0.038 0.000 0.814 14 A HN 0.473 nan 8.150 nan 0.000 0.444 15 E N -0.095 120.031 120.200 -0.125 0.000 2.106 15 E HA -0.088 4.262 4.350 0.000 0.000 0.192 15 E C 2.368 178.873 176.600 -0.157 0.000 0.984 15 E CA 1.103 57.437 56.400 -0.112 0.000 0.806 15 E CB -0.488 29.167 29.700 -0.075 0.000 0.750 15 E HN 0.569 nan 8.360 nan 0.000 0.458 16 A N 1.671 124.316 122.820 -0.291 0.000 1.877 16 A HA -0.099 4.222 4.320 0.000 0.000 0.216 16 A C 2.449 179.937 177.584 -0.159 0.000 1.186 16 A CA 2.064 53.932 52.037 -0.281 0.000 0.620 16 A CB -0.624 18.097 19.000 -0.466 0.000 0.822 16 A HN 0.266 nan 8.150 nan 0.000 0.443 17 A N -0.363 122.371 122.820 -0.143 0.000 1.908 17 A HA -0.210 4.110 4.320 0.000 0.000 0.218 17 A C 2.041 179.586 177.584 -0.065 0.000 1.181 17 A CA 1.920 53.905 52.037 -0.088 0.000 0.627 17 A CB -0.577 18.380 19.000 -0.072 0.000 0.818 17 A HN 0.700 nan 8.150 nan 0.000 0.445 18 E N -0.084 120.076 120.200 -0.066 0.000 2.077 18 E HA -0.228 4.122 4.350 0.000 0.000 0.193 18 E C 1.941 178.517 176.600 -0.041 0.000 0.989 18 E CA 1.528 57.901 56.400 -0.046 0.000 0.800 18 E CB -0.107 29.568 29.700 -0.041 0.000 0.746 18 E HN 0.632 nan 8.360 nan 0.000 0.452 19 K N 0.100 120.470 120.400 -0.049 0.000 2.057 19 K HA -0.087 4.234 4.320 0.000 0.000 0.206 19 K C 2.142 178.723 176.600 -0.031 0.000 1.050 19 K CA 1.025 57.290 56.287 -0.036 0.000 0.935 19 K CB -0.127 32.350 32.500 -0.037 0.000 0.715 19 K HN 0.145 nan 8.250 nan 0.000 0.439 20 A N 1.567 124.364 122.820 -0.039 0.000 1.883 20 A HA -0.168 4.152 4.320 0.000 0.000 0.217 20 A C 2.388 179.958 177.584 -0.024 0.000 1.186 20 A CA 1.988 54.007 52.037 -0.030 0.000 0.624 20 A CB -0.829 18.151 19.000 -0.034 0.000 0.822 20 A HN 0.337 nan 8.150 nan 0.000 0.444 21 A N -0.326 122.479 122.820 -0.026 0.000 1.902 21 A HA -0.174 4.146 4.320 0.000 0.000 0.217 21 A C 2.119 179.694 177.584 -0.016 0.000 1.181 21 A CA 1.852 53.877 52.037 -0.020 0.000 0.623 21 A CB -0.433 18.554 19.000 -0.021 0.000 0.818 21 A HN 0.551 nan 8.150 nan 0.000 0.443 22 K N -0.171 120.219 120.400 -0.018 0.000 2.148 22 K HA 0.098 4.419 4.320 0.000 0.000 0.204 22 K C 1.301 177.894 176.600 -0.011 0.000 1.050 22 K CA 0.503 56.782 56.287 -0.013 0.000 0.942 22 K CB -0.390 32.102 32.500 -0.014 0.000 0.724 22 K HN 0.517 nan 8.250 nan 0.000 0.446 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 25 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000