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_K 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 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 0.916 121.117 120.200 0.002 0.000 2.106 4 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 4 E C 2.155 178.757 176.600 0.003 0.000 0.984 4 E CA 1.355 57.757 56.400 0.004 0.000 0.806 4 E CB -0.270 29.431 29.700 0.002 0.000 0.750 4 E HN 0.676 nan 8.360 nan 0.000 0.458 5 A N 1.467 124.286 122.820 -0.001 0.000 1.929 5 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 5 A C 2.411 179.994 177.584 -0.002 0.000 1.176 5 A CA 1.553 53.587 52.037 -0.005 0.000 0.628 5 A CB -0.390 18.604 19.000 -0.011 0.000 0.816 5 A HN 0.250 nan 8.150 nan 0.000 0.444 6 A N -0.257 122.564 122.820 0.001 0.000 1.902 6 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 6 A C 2.016 179.608 177.584 0.014 0.000 1.181 6 A CA 1.733 53.774 52.037 0.006 0.000 0.623 6 A CB -0.529 18.474 19.000 0.005 0.000 0.818 6 A HN 0.644 nan 8.150 nan 0.000 0.443 7 E N 0.142 120.350 120.200 0.013 0.000 2.085 7 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 7 E C 1.916 178.533 176.600 0.028 0.000 0.994 7 E CA 1.534 57.945 56.400 0.019 0.000 0.801 7 E CB -0.098 29.611 29.700 0.015 0.000 0.743 7 E HN 0.661 nan 8.360 nan 0.000 0.453 8 K N 0.143 120.559 120.400 0.026 0.000 2.057 8 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 8 K C 2.229 178.866 176.600 0.062 0.000 1.049 8 K CA 1.078 57.389 56.287 0.039 0.000 0.931 8 K CB -0.176 32.337 32.500 0.020 0.000 0.714 8 K HN 0.097 nan 8.250 nan 0.000 0.440 9 A N 1.896 124.738 122.820 0.037 0.000 1.877 9 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 9 A C 2.472 180.115 177.584 0.097 0.000 1.186 9 A CA 1.939 54.005 52.037 0.047 0.000 0.620 9 A CB -0.862 18.144 19.000 0.010 0.000 0.822 9 A HN 0.334 nan 8.150 nan 0.000 0.443 10 A N -0.205 122.654 122.820 0.065 0.000 1.908 10 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 10 A C 2.112 179.737 177.584 0.068 0.000 1.181 10 A CA 1.975 54.048 52.037 0.059 0.000 0.627 10 A CB -0.471 18.551 19.000 0.036 0.000 0.818 10 A HN 0.579 nan 8.150 nan 0.000 0.445 11 K N -1.886 118.557 120.400 0.071 0.000 2.057 11 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 11 K C 1.979 178.625 176.600 0.077 0.000 1.049 11 K CA 1.627 57.950 56.287 0.060 0.000 0.931 11 K CB -0.406 32.127 32.500 0.055 0.000 0.714 11 K HN 0.597 nan 8.250 nan 0.000 0.440 12 Y N 1.644 121.944 120.300 -0.000 0.000 2.097 12 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 12 Y C 2.307 178.207 175.900 -0.000 0.000 1.152 12 Y CA 1.722 59.822 58.100 -0.000 0.000 1.136 12 Y CB -0.400 38.060 38.460 -0.000 0.000 0.975 12 Y HN 0.076 nan 8.280 nan 0.000 0.498 13 A N 0.428 123.350 122.820 0.169 0.000 1.883 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 13 A C 2.411 179.987 177.584 -0.013 0.000 1.186 13 A CA 2.262 54.344 52.037 0.075 0.000 0.624 13 A CB -1.613 17.441 19.000 0.091 0.000 0.822 13 A HN 0.642 nan 8.150 nan 0.000 0.444 14 A N -0.788 122.029 122.820 -0.006 0.000 1.933 14 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 14 A C 1.958 179.508 177.584 -0.056 0.000 1.175 14 A CA 1.662 53.686 52.037 -0.022 0.000 0.628 14 A CB -0.391 18.605 19.000 -0.007 0.000 0.814 14 A HN 0.486 nan 8.150 nan 0.000 0.444 15 E N -0.056 120.087 120.200 -0.095 0.000 2.072 15 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 15 E C 2.361 178.868 176.600 -0.155 0.000 0.985 15 E CA 1.241 57.564 56.400 -0.129 0.000 0.801 15 E CB -0.524 29.070 29.700 -0.177 0.000 0.750 15 E HN 0.575 nan 8.360 nan 0.000 0.452 16 A N 1.402 124.094 122.820 -0.214 0.000 1.898 16 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 16 A C 2.412 179.940 177.584 -0.093 0.000 1.181 16 A CA 1.855 53.782 52.037 -0.184 0.000 0.620 16 A CB -0.517 18.355 19.000 -0.213 0.000 0.819 16 A HN 0.256 nan 8.150 nan 0.000 0.442 17 A N -0.307 122.472 122.820 -0.067 0.000 1.902 17 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 17 A C 2.036 179.597 177.584 -0.037 0.000 1.181 17 A CA 1.806 53.820 52.037 -0.038 0.000 0.623 17 A CB -0.537 18.449 19.000 -0.023 0.000 0.818 17 A HN 0.673 nan 8.150 nan 0.000 0.443 18 E N -0.075 120.099 120.200 -0.044 0.000 2.051 18 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 18 E C 1.984 178.561 176.600 -0.038 0.000 0.991 18 E CA 1.449 57.827 56.400 -0.036 0.000 0.799 18 E CB -0.126 29.552 29.700 -0.038 0.000 0.748 18 E HN 0.604 nan 8.360 nan 0.000 0.449 19 K N 0.021 120.390 120.400 -0.051 0.000 2.063 19 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 19 K C 2.124 178.703 176.600 -0.035 0.000 1.048 19 K CA 1.240 57.500 56.287 -0.046 0.000 0.928 19 K CB -0.178 32.285 32.500 -0.063 0.000 0.713 19 K HN 0.160 nan 8.250 nan 0.000 0.442 20 A N 1.259 124.058 122.820 -0.035 0.000 1.877 20 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 20 A C 2.348 179.921 177.584 -0.019 0.000 1.186 20 A CA 1.935 53.958 52.037 -0.024 0.000 0.620 20 A CB -0.804 18.183 19.000 -0.022 0.000 0.822 20 A HN 0.363 nan 8.150 nan 0.000 0.443 21 A N -0.206 122.602 122.820 -0.019 0.000 1.908 21 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 21 A C 2.114 179.689 177.584 -0.014 0.000 1.181 21 A CA 1.970 53.998 52.037 -0.015 0.000 0.627 21 A CB -0.451 18.540 19.000 -0.015 0.000 0.818 21 A HN 0.568 nan 8.150 nan 0.000 0.445 22 K N -0.187 120.203 120.400 -0.017 0.000 2.097 22 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 22 K C 1.310 177.902 176.600 -0.013 0.000 1.050 22 K CA 0.572 56.850 56.287 -0.015 0.000 0.938 22 K CB -0.375 32.115 32.500 -0.017 0.000 0.718 22 K HN 0.513 nan 8.250 nan 0.000 0.442 25 A N 0.000 122.816 122.820 -0.007 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 -0.006 0.000 0.000 25 A CB 0.000 18.996 19.000 -0.006 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000