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_G 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 E N 0.931 121.133 120.200 0.003 0.000 2.110 4 E HA -0.125 4.226 4.350 0.002 0.000 0.193 4 E C 2.160 178.761 176.600 0.003 0.000 0.988 4 E CA 1.398 57.800 56.400 0.003 0.000 0.804 4 E CB -0.247 29.453 29.700 0.001 0.000 0.745 4 E HN 0.677 nan 8.360 nan 0.000 0.458 5 A N 1.441 124.260 122.820 -0.000 0.000 1.897 5 A HA 0.028 4.349 4.320 0.002 0.000 0.215 5 A C 2.429 180.013 177.584 0.001 0.000 1.181 5 A CA 1.584 53.618 52.037 -0.004 0.000 0.620 5 A CB -0.443 18.552 19.000 -0.009 0.000 0.821 5 A HN 0.257 nan 8.150 nan 0.000 0.443 6 A N -0.189 122.633 122.820 0.005 0.000 1.877 6 A HA -0.216 4.106 4.320 0.002 0.000 0.216 6 A C 2.018 179.612 177.584 0.017 0.000 1.186 6 A CA 1.862 53.905 52.037 0.010 0.000 0.620 6 A CB -0.636 18.369 19.000 0.009 0.000 0.822 6 A HN 0.647 nan 8.150 nan 0.000 0.443 7 E N -0.304 119.905 120.200 0.015 0.000 2.070 7 E HA -0.263 4.089 4.350 0.002 0.000 0.197 7 E C 2.106 178.724 176.600 0.029 0.000 1.004 7 E CA 1.656 58.068 56.400 0.020 0.000 0.805 7 E CB -0.131 29.578 29.700 0.015 0.000 0.744 7 E HN 0.605 nan 8.360 nan 0.000 0.451 8 K N -0.274 120.142 120.400 0.026 0.000 2.032 8 K HA -0.171 4.151 4.320 0.002 0.000 0.209 8 K C 2.091 178.729 176.600 0.063 0.000 1.048 8 K CA 1.176 57.484 56.287 0.035 0.000 0.927 8 K CB -0.173 32.334 32.500 0.012 0.000 0.712 8 K HN 0.155 nan 8.250 nan 0.000 0.441 9 A N 0.970 123.817 122.820 0.046 0.000 1.902 9 A HA -0.131 4.190 4.320 0.002 0.000 0.217 9 A C 2.285 179.940 177.584 0.119 0.000 1.181 9 A CA 1.960 54.040 52.037 0.071 0.000 0.623 9 A CB -0.725 18.294 19.000 0.031 0.000 0.818 9 A HN 0.438 nan 8.150 nan 0.000 0.443 10 A N -0.233 122.631 122.820 0.074 0.000 1.902 10 A HA -0.152 4.170 4.320 0.002 0.000 0.217 10 A C 2.102 179.724 177.584 0.064 0.000 1.181 10 A CA 1.776 53.850 52.037 0.062 0.000 0.623 10 A CB -0.422 18.600 19.000 0.037 0.000 0.818 10 A HN 0.548 nan 8.150 nan 0.000 0.443 11 K N -1.735 118.707 120.400 0.069 0.000 2.097 11 K HA -0.167 4.154 4.320 0.002 0.000 0.206 11 K C 1.943 178.592 176.600 0.081 0.000 1.049 11 K CA 1.665 57.989 56.287 0.061 0.000 0.933 11 K CB -0.376 32.158 32.500 0.057 0.000 0.717 11 K HN 0.661 nan 8.250 nan 0.000 0.442 12 Y N 1.476 121.776 120.300 -0.000 0.000 2.145 12 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 12 Y C 2.260 178.160 175.900 -0.000 0.000 1.145 12 Y CA 1.567 59.667 58.100 -0.000 0.000 1.148 12 Y CB -0.254 38.206 38.460 -0.000 0.000 0.981 12 Y HN 0.049 nan 8.280 nan 0.000 0.507 13 A N 0.758 123.605 122.820 0.045 0.000 1.883 13 A HA -0.199 4.122 4.320 0.002 0.000 0.217 13 A C 2.420 179.953 177.584 -0.084 0.000 1.186 13 A CA 2.179 54.194 52.037 -0.036 0.000 0.624 13 A CB -1.632 17.400 19.000 0.053 0.000 0.822 13 A HN 0.655 nan 8.150 nan 0.000 0.444 14 A N -0.437 122.357 122.820 -0.042 0.000 1.908 14 A HA -0.180 4.142 4.320 0.002 0.000 0.218 14 A C 1.947 179.485 177.584 -0.077 0.000 1.181 14 A CA 1.676 53.685 52.037 -0.045 0.000 0.627 14 A CB -0.496 18.492 19.000 -0.019 0.000 0.818 14 A HN 0.557 nan 8.150 nan 0.000 0.445 15 E N -0.167 119.971 120.200 -0.104 0.000 2.110 15 E HA -0.144 4.208 4.350 0.002 0.000 0.193 15 E C 2.341 178.843 176.600 -0.163 0.000 0.988 15 E CA 1.102 57.431 56.400 -0.118 0.000 0.804 15 E CB -0.403 29.229 29.700 -0.114 0.000 0.745 15 E HN 0.610 nan 8.360 nan 0.000 0.458 16 A N 1.688 124.353 122.820 -0.259 0.000 1.873 16 A HA -0.064 4.257 4.320 0.002 0.000 0.215 16 A C 2.454 179.959 177.584 -0.131 0.000 1.186 16 A CA 1.847 53.739 52.037 -0.241 0.000 0.616 16 A CB -0.547 18.255 19.000 -0.330 0.000 0.823 16 A HN 0.271 nan 8.150 nan 0.000 0.442 17 A N -0.290 122.466 122.820 -0.105 0.000 1.902 17 A HA -0.197 4.125 4.320 0.002 0.000 0.217 17 A C 2.048 179.600 177.584 -0.053 0.000 1.181 17 A CA 1.860 53.859 52.037 -0.063 0.000 0.623 17 A CB -0.575 18.397 19.000 -0.047 0.000 0.818 17 A HN 0.692 nan 8.150 nan 0.000 0.443 18 E N -0.067 120.100 120.200 -0.056 0.000 2.077 18 E HA -0.234 4.117 4.350 0.002 0.000 0.193 18 E C 1.963 178.537 176.600 -0.042 0.000 0.989 18 E CA 1.508 57.882 56.400 -0.043 0.000 0.800 18 E CB -0.130 29.546 29.700 -0.040 0.000 0.746 18 E HN 0.613 nan 8.360 nan 0.000 0.452 19 K N -0.010 120.357 120.400 -0.056 0.000 2.097 19 K HA -0.121 4.201 4.320 0.002 0.000 0.206 19 K C 2.121 178.698 176.600 -0.039 0.000 1.049 19 K CA 1.075 57.334 56.287 -0.048 0.000 0.933 19 K CB -0.128 32.336 32.500 -0.060 0.000 0.717 19 K HN 0.165 nan 8.250 nan 0.000 0.442 20 A N 1.374 124.168 122.820 -0.043 0.000 1.877 20 A HA -0.132 4.190 4.320 0.002 0.000 0.216 20 A C 2.360 179.930 177.584 -0.024 0.000 1.186 20 A CA 1.854 53.872 52.037 -0.032 0.000 0.620 20 A CB -0.792 18.189 19.000 -0.033 0.000 0.822 20 A HN 0.338 nan 8.150 nan 0.000 0.443 21 A N -0.272 122.533 122.820 -0.025 0.000 1.948 21 A HA -0.217 4.104 4.320 0.002 0.000 0.220 21 A C 2.117 179.691 177.584 -0.017 0.000 1.177 21 A CA 2.045 54.071 52.037 -0.019 0.000 0.636 21 A CB -0.427 18.561 19.000 -0.019 0.000 0.815 21 A HN 0.570 nan 8.150 nan 0.000 0.449 22 K N -0.408 119.981 120.400 -0.019 0.000 2.167 22 K HA 0.205 4.526 4.320 0.002 0.000 0.203 22 K C 1.281 177.872 176.600 -0.014 0.000 1.052 22 K CA 0.441 56.719 56.287 -0.016 0.000 0.956 22 K CB -0.282 32.208 32.500 -0.017 0.000 0.735 22 K HN 0.506 nan 8.250 nan 0.000 0.451 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.321 4.320 0.002 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