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_E 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 4 E N 1.000 121.209 120.200 0.015 0.000 2.058 4 E HA -0.159 4.191 4.350 0.000 0.000 0.194 4 E C 2.224 178.840 176.600 0.027 0.000 0.997 4 E CA 1.576 57.988 56.400 0.020 0.000 0.801 4 E CB -0.394 29.316 29.700 0.017 0.000 0.746 4 E HN 0.691 nan 8.360 nan 0.000 0.450 5 A N 1.450 124.283 122.820 0.021 0.000 1.930 5 A HA -0.047 4.273 4.320 0.000 0.000 0.217 5 A C 2.429 180.030 177.584 0.029 0.000 1.175 5 A CA 1.885 53.936 52.037 0.023 0.000 0.627 5 A CB -0.507 18.499 19.000 0.010 0.000 0.815 5 A HN 0.268 nan 8.150 nan 0.000 0.443 6 A N -0.277 122.557 122.820 0.024 0.000 1.902 6 A HA -0.211 4.109 4.320 0.000 0.000 0.217 6 A C 2.049 179.655 177.584 0.036 0.000 1.181 6 A CA 1.838 53.890 52.037 0.025 0.000 0.623 6 A CB -0.571 18.439 19.000 0.018 0.000 0.818 6 A HN 0.665 nan 8.150 nan 0.000 0.443 7 E N 0.040 120.261 120.200 0.035 0.000 2.051 7 E HA -0.237 4.113 4.350 0.000 0.000 0.192 7 E C 1.960 178.596 176.600 0.061 0.000 0.991 7 E CA 1.544 57.966 56.400 0.037 0.000 0.799 7 E CB -0.115 29.602 29.700 0.027 0.000 0.748 7 E HN 0.656 nan 8.360 nan 0.000 0.449 8 K N 0.268 120.719 120.400 0.084 0.000 2.032 8 K HA -0.147 4.173 4.320 0.000 0.000 0.209 8 K C 2.232 178.981 176.600 0.248 0.000 1.048 8 K CA 1.217 57.602 56.287 0.164 0.000 0.927 8 K CB -0.229 32.369 32.500 0.163 0.000 0.712 8 K HN 0.122 nan 8.250 nan 0.000 0.441 9 A N 1.720 124.624 122.820 0.140 0.000 1.883 9 A HA -0.170 4.150 4.320 0.000 0.000 0.217 9 A C 2.432 180.095 177.584 0.132 0.000 1.186 9 A CA 2.051 54.157 52.037 0.115 0.000 0.624 9 A CB -0.846 18.182 19.000 0.046 0.000 0.822 9 A HN 0.356 nan 8.150 nan 0.000 0.444 10 A N -0.601 122.272 122.820 0.089 0.000 1.930 10 A HA -0.126 4.194 4.320 0.000 0.000 0.217 10 A C 2.110 179.729 177.584 0.059 0.000 1.175 10 A CA 1.781 53.855 52.037 0.063 0.000 0.627 10 A CB -0.394 18.629 19.000 0.037 0.000 0.815 10 A HN 0.545 nan 8.150 nan 0.000 0.443 11 K N -1.572 118.862 120.400 0.056 0.000 2.057 11 K HA -0.150 4.170 4.320 0.000 0.000 0.207 11 K C 1.820 178.392 176.600 -0.046 0.000 1.049 11 K CA 1.740 58.016 56.287 -0.018 0.000 0.931 11 K CB -0.357 32.103 32.500 -0.066 0.000 0.714 11 K HN 0.602 nan 8.250 nan 0.000 0.440 12 Y N 0.595 120.895 120.300 -0.000 0.000 2.181 12 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 12 Y C 2.404 178.304 175.900 -0.000 0.000 1.146 12 Y CA 1.439 59.539 58.100 -0.000 0.000 1.164 12 Y CB -0.344 38.115 38.460 -0.000 0.000 0.982 12 Y HN 0.108 nan 8.280 nan 0.000 0.515 13 A N -0.124 122.785 122.820 0.148 0.000 1.902 13 A HA -0.155 4.165 4.320 0.000 0.000 0.217 13 A C 2.414 180.024 177.584 0.043 0.000 1.181 13 A CA 1.790 53.876 52.037 0.081 0.000 0.623 13 A CB -1.254 17.781 19.000 0.059 0.000 0.818 13 A HN 0.416 nan 8.150 nan 0.000 0.443 14 A N -0.508 122.327 122.820 0.025 0.000 1.933 14 A HA -0.139 4.181 4.320 0.000 0.000 0.218 14 A C 1.954 179.534 177.584 -0.007 0.000 1.175 14 A CA 1.657 53.696 52.037 0.004 0.000 0.628 14 A CB -0.395 18.600 19.000 -0.008 0.000 0.814 14 A HN 0.465 nan 8.150 nan 0.000 0.444 15 E N 0.003 120.190 120.200 -0.022 0.000 2.077 15 E HA -0.134 4.216 4.350 0.000 0.000 0.193 15 E C 2.384 178.982 176.600 -0.003 0.000 0.989 15 E CA 1.235 57.614 56.400 -0.034 0.000 0.800 15 E CB -0.606 29.044 29.700 -0.084 0.000 0.746 15 E HN 0.569 nan 8.360 nan 0.000 0.452 16 A N 1.541 124.374 122.820 0.023 0.000 1.877 16 A HA -0.105 4.215 4.320 0.000 0.000 0.216 16 A C 2.427 180.022 177.584 0.018 0.000 1.186 16 A CA 2.187 54.242 52.037 0.030 0.000 0.620 16 A CB -0.605 18.423 19.000 0.047 0.000 0.822 16 A HN 0.271 nan 8.150 nan 0.000 0.443 17 A N -0.525 122.304 122.820 0.015 0.000 1.930 17 A HA -0.156 4.164 4.320 0.000 0.000 0.217 17 A C 2.014 179.601 177.584 0.005 0.000 1.175 17 A CA 1.770 53.813 52.037 0.010 0.000 0.627 17 A CB -0.505 18.501 19.000 0.010 0.000 0.815 17 A HN 0.685 nan 8.150 nan 0.000 0.443 18 E N -0.108 120.092 120.200 0.000 0.000 2.077 18 E HA -0.225 4.125 4.350 0.000 0.000 0.193 18 E C 2.113 178.712 176.600 -0.002 0.000 0.989 18 E CA 1.321 57.719 56.400 -0.004 0.000 0.800 18 E CB -0.104 29.589 29.700 -0.011 0.000 0.746 18 E HN 0.500 nan 8.360 nan 0.000 0.452 19 K N 0.457 120.857 120.400 -0.001 0.000 2.026 19 K HA -0.158 4.162 4.320 0.000 0.000 0.208 19 K C 1.999 178.601 176.600 0.003 0.000 1.048 19 K CA 1.239 57.526 56.287 0.001 0.000 0.929 19 K CB -0.242 32.261 32.500 0.005 0.000 0.713 19 K HN 0.171 nan 8.250 nan 0.000 0.439 20 A N 1.202 124.025 122.820 0.005 0.000 1.877 20 A HA -0.106 4.214 4.320 0.000 0.000 0.216 20 A C 2.401 179.987 177.584 0.003 0.000 1.186 20 A CA 2.160 54.200 52.037 0.005 0.000 0.620 20 A CB -0.827 18.178 19.000 0.007 0.000 0.822 20 A HN 0.473 nan 8.150 nan 0.000 0.443 21 A N -0.395 122.426 122.820 0.002 0.000 1.908 21 A HA -0.208 4.112 4.320 0.000 0.000 0.218 21 A C 2.133 179.718 177.584 0.000 0.000 1.181 21 A CA 2.026 54.064 52.037 0.001 0.000 0.627 21 A CB -0.440 18.560 19.000 0.000 0.000 0.818 21 A HN 0.559 nan 8.150 nan 0.000 0.445 22 K N -0.284 120.116 120.400 -0.000 0.000 2.062 22 K HA 0.137 4.457 4.320 0.000 0.000 0.205 22 K C 1.341 177.941 176.600 -0.000 0.000 1.051 22 K CA 0.489 56.776 56.287 -0.001 0.000 0.941 22 K CB -0.372 32.126 32.500 -0.002 0.000 0.719 22 K HN 0.520 nan 8.250 nan 0.000 0.440 25 A N 0.000 122.820 122.820 0.000 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 25 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000