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_L 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 4 E N 0.970 121.173 120.200 0.005 0.000 2.085 4 E HA -0.144 4.206 4.350 0.000 0.000 0.194 4 E C 2.223 178.827 176.600 0.006 0.000 0.994 4 E CA 1.537 57.941 56.400 0.005 0.000 0.801 4 E CB -0.373 29.328 29.700 0.003 0.000 0.743 4 E HN 0.691 nan 8.360 nan 0.000 0.453 5 A N 1.435 124.257 122.820 0.003 0.000 1.930 5 A HA -0.045 4.275 4.320 0.000 0.000 0.217 5 A C 2.426 180.015 177.584 0.009 0.000 1.175 5 A CA 1.864 53.902 52.037 0.002 0.000 0.627 5 A CB -0.502 18.497 19.000 -0.002 0.000 0.815 5 A HN 0.265 nan 8.150 nan 0.000 0.443 6 A N -0.255 122.571 122.820 0.011 0.000 1.902 6 A HA -0.212 4.108 4.320 0.000 0.000 0.217 6 A C 2.038 179.635 177.584 0.022 0.000 1.181 6 A CA 1.855 53.902 52.037 0.016 0.000 0.623 6 A CB -0.581 18.427 19.000 0.013 0.000 0.818 6 A HN 0.668 nan 8.150 nan 0.000 0.443 7 E N -0.120 120.091 120.200 0.019 0.000 2.058 7 E HA -0.228 4.122 4.350 0.000 0.000 0.194 7 E C 2.018 178.638 176.600 0.033 0.000 0.997 7 E CA 1.476 57.890 56.400 0.023 0.000 0.801 7 E CB -0.115 29.595 29.700 0.017 0.000 0.746 7 E HN 0.593 nan 8.360 nan 0.000 0.450 8 K N -0.076 120.342 120.400 0.030 0.000 2.026 8 K HA -0.141 4.179 4.320 0.000 0.000 0.208 8 K C 2.191 178.834 176.600 0.070 0.000 1.048 8 K CA 1.059 57.370 56.287 0.039 0.000 0.929 8 K CB -0.178 32.332 32.500 0.016 0.000 0.713 8 K HN 0.134 nan 8.250 nan 0.000 0.439 9 A N 1.425 124.281 122.820 0.059 0.000 1.902 9 A HA -0.128 4.192 4.320 0.000 0.000 0.217 9 A C 2.337 179.998 177.584 0.129 0.000 1.181 9 A CA 1.950 54.044 52.037 0.096 0.000 0.623 9 A CB -0.584 18.451 19.000 0.058 0.000 0.818 9 A HN 0.357 nan 8.150 nan 0.000 0.443 10 A N -0.536 122.330 122.820 0.078 0.000 1.929 10 A HA -0.072 4.248 4.320 0.000 0.000 0.216 10 A C 2.090 179.705 177.584 0.052 0.000 1.176 10 A CA 1.572 53.643 52.037 0.057 0.000 0.628 10 A CB -0.347 18.673 19.000 0.033 0.000 0.816 10 A HN 0.515 nan 8.150 nan 0.000 0.444 11 K N -1.578 118.860 120.400 0.064 0.000 2.057 11 K HA -0.174 4.146 4.320 0.000 0.000 0.207 11 K C 1.930 178.574 176.600 0.073 0.000 1.049 11 K CA 1.769 58.090 56.287 0.056 0.000 0.931 11 K CB -0.361 32.175 32.500 0.059 0.000 0.714 11 K HN 0.684 nan 8.250 nan 0.000 0.440 12 Y N 1.110 121.410 120.300 -0.000 0.000 2.145 12 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 12 Y C 2.177 178.077 175.900 -0.000 0.000 1.145 12 Y CA 1.493 59.593 58.100 -0.000 0.000 1.148 12 Y CB -0.187 38.273 38.460 -0.000 0.000 0.981 12 Y HN 0.036 nan 8.280 nan 0.000 0.507 13 A N 0.799 123.568 122.820 -0.086 0.000 1.902 13 A HA -0.162 4.158 4.320 0.000 0.000 0.217 13 A C 2.376 179.860 177.584 -0.167 0.000 1.181 13 A CA 1.894 53.825 52.037 -0.176 0.000 0.623 13 A CB -1.510 17.476 19.000 -0.023 0.000 0.818 13 A HN 0.654 nan 8.150 nan 0.000 0.443 14 A N -0.818 121.947 122.820 -0.092 0.000 1.933 14 A HA 0.082 4.403 4.320 0.000 0.000 0.218 14 A C 2.158 179.685 177.584 -0.094 0.000 1.175 14 A CA 2.324 54.319 52.037 -0.070 0.000 0.628 14 A CB -1.033 17.947 19.000 -0.033 0.000 0.814 14 A HN 0.742 nan 8.150 nan 0.000 0.444 15 E N -0.278 119.851 120.200 -0.118 0.000 2.051 15 E HA 0.029 4.379 4.350 0.000 0.000 0.192 15 E C 2.305 178.806 176.600 -0.164 0.000 0.991 15 E CA 1.958 58.289 56.400 -0.115 0.000 0.799 15 E CB -1.163 28.486 29.700 -0.085 0.000 0.748 15 E HN 0.991 nan 8.360 nan 0.000 0.449 16 A N 0.812 123.453 122.820 -0.298 0.000 1.902 16 A HA 0.275 4.595 4.320 0.000 0.000 0.217 16 A C 2.808 180.298 177.584 -0.157 0.000 1.181 16 A CA 2.388 54.260 52.037 -0.274 0.000 0.623 16 A CB -0.652 18.084 19.000 -0.440 0.000 0.818 16 A HN 0.998 nan 8.150 nan 0.000 0.443 17 A N -0.332 122.405 122.820 -0.138 0.000 1.930 17 A HA -0.141 4.179 4.320 0.000 0.000 0.217 17 A C 1.999 179.545 177.584 -0.063 0.000 1.175 17 A CA 1.728 53.714 52.037 -0.084 0.000 0.627 17 A CB -0.476 18.484 19.000 -0.067 0.000 0.815 17 A HN 0.693 nan 8.150 nan 0.000 0.443 18 E N 0.148 120.308 120.200 -0.065 0.000 2.077 18 E HA -0.207 4.143 4.350 0.000 0.000 0.193 18 E C 1.898 178.473 176.600 -0.041 0.000 0.989 18 E CA 1.372 57.745 56.400 -0.046 0.000 0.800 18 E CB -0.116 29.559 29.700 -0.041 0.000 0.746 18 E HN 0.600 nan 8.360 nan 0.000 0.452 19 K N 0.132 120.502 120.400 -0.051 0.000 2.026 19 K HA -0.142 4.178 4.320 0.000 0.000 0.208 19 K C 2.221 178.801 176.600 -0.033 0.000 1.048 19 K CA 1.121 57.384 56.287 -0.040 0.000 0.929 19 K CB -0.187 32.285 32.500 -0.046 0.000 0.713 19 K HN 0.160 nan 8.250 nan 0.000 0.439 20 A N 1.589 124.386 122.820 -0.039 0.000 1.877 20 A HA -0.142 4.178 4.320 0.000 0.000 0.216 20 A C 2.395 179.965 177.584 -0.024 0.000 1.186 20 A CA 1.934 53.953 52.037 -0.030 0.000 0.620 20 A CB -0.730 18.250 19.000 -0.034 0.000 0.822 20 A HN 0.349 nan 8.150 nan 0.000 0.443 21 A N -0.401 122.404 122.820 -0.026 0.000 1.908 21 A HA -0.185 4.135 4.320 0.000 0.000 0.218 21 A C 2.137 179.711 177.584 -0.017 0.000 1.181 21 A CA 1.919 53.944 52.037 -0.020 0.000 0.627 21 A CB -0.425 18.562 19.000 -0.021 0.000 0.818 21 A HN 0.543 nan 8.150 nan 0.000 0.445 22 K N -0.287 120.102 120.400 -0.018 0.000 2.097 22 K HA 0.116 4.436 4.320 0.000 0.000 0.205 22 K C 1.323 177.915 176.600 -0.012 0.000 1.050 22 K CA 0.489 56.768 56.287 -0.014 0.000 0.938 22 K CB -0.360 32.131 32.500 -0.014 0.000 0.718 22 K HN 0.519 nan 8.250 nan 0.000 0.442 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 18.995 19.000 -0.008 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000