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_I 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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 E N 1.448 121.634 120.200 -0.024 0.000 2.058 4 E HA -0.090 4.260 4.350 0.000 0.000 0.194 4 E C 2.032 178.606 176.600 -0.044 0.000 0.997 4 E CA 2.333 58.713 56.400 -0.033 0.000 0.801 4 E CB -0.386 29.299 29.700 -0.025 0.000 0.746 4 E HN 0.722 nan 8.360 nan 0.000 0.450 5 A N 0.552 123.353 122.820 -0.031 0.000 1.877 5 A HA -0.060 4.260 4.320 0.000 0.000 0.216 5 A C 2.433 179.992 177.584 -0.041 0.000 1.186 5 A CA 2.206 54.226 52.037 -0.029 0.000 0.620 5 A CB -1.039 17.957 19.000 -0.006 0.000 0.822 5 A HN 0.353 nan 8.150 nan 0.000 0.443 6 A N -0.364 122.437 122.820 -0.031 0.000 1.908 6 A HA -0.217 4.104 4.320 0.000 0.000 0.218 6 A C 2.054 179.605 177.584 -0.054 0.000 1.181 6 A CA 1.899 53.918 52.037 -0.030 0.000 0.627 6 A CB -0.578 18.410 19.000 -0.019 0.000 0.818 6 A HN 0.694 nan 8.150 nan 0.000 0.445 7 E N -0.029 120.132 120.200 -0.064 0.000 2.051 7 E HA -0.229 4.121 4.350 0.000 0.000 0.192 7 E C 1.967 178.479 176.600 -0.146 0.000 0.991 7 E CA 1.487 57.838 56.400 -0.083 0.000 0.799 7 E CB -0.129 29.529 29.700 -0.070 0.000 0.748 7 E HN 0.629 nan 8.360 nan 0.000 0.449 8 K N 0.041 120.322 120.400 -0.197 0.000 2.057 8 K HA -0.117 4.203 4.320 0.000 0.000 0.207 8 K C 2.182 178.451 176.600 -0.551 0.000 1.049 8 K CA 1.015 57.057 56.287 -0.408 0.000 0.931 8 K CB -0.147 32.131 32.500 -0.370 0.000 0.714 8 K HN 0.135 nan 8.250 nan 0.000 0.440 9 A N 1.537 124.217 122.820 -0.233 0.000 1.902 9 A HA -0.141 4.179 4.320 0.000 0.000 0.217 9 A C 2.361 179.926 177.584 -0.031 0.000 1.181 9 A CA 1.923 53.931 52.037 -0.047 0.000 0.623 9 A CB -0.645 18.372 19.000 0.029 0.000 0.818 9 A HN 0.344 nan 8.150 nan 0.000 0.443 10 A N -0.442 122.340 122.820 -0.063 0.000 1.930 10 A HA -0.109 4.211 4.320 0.000 0.000 0.217 10 A C 2.102 179.662 177.584 -0.039 0.000 1.175 10 A CA 1.703 53.721 52.037 -0.031 0.000 0.627 10 A CB -0.368 18.613 19.000 -0.033 0.000 0.815 10 A HN 0.528 nan 8.150 nan 0.000 0.443 11 K N -1.432 118.901 120.400 -0.112 0.000 2.097 11 K HA -0.120 4.200 4.320 0.000 0.000 0.205 11 K C 1.790 178.391 176.600 0.001 0.000 1.050 11 K CA 1.428 57.661 56.287 -0.090 0.000 0.938 11 K CB -0.310 32.096 32.500 -0.158 0.000 0.718 11 K HN 0.558 nan 8.250 nan 0.000 0.442 12 Y N 0.688 120.988 120.300 -0.000 0.000 2.145 12 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 12 Y C 2.459 178.359 175.900 -0.000 0.000 1.145 12 Y CA 0.760 58.859 58.100 -0.000 0.000 1.148 12 Y CB -1.000 37.460 38.460 -0.000 0.000 0.981 12 Y HN 0.054 nan 8.280 nan 0.000 0.507 13 A N 0.001 122.918 122.820 0.162 0.000 1.902 13 A HA -0.118 4.202 4.320 0.000 0.000 0.217 13 A C 2.512 180.132 177.584 0.061 0.000 1.181 13 A CA 1.998 54.089 52.037 0.089 0.000 0.623 13 A CB -1.191 17.845 19.000 0.060 0.000 0.818 13 A HN 0.388 nan 8.150 nan 0.000 0.443 14 A N -0.531 122.318 122.820 0.050 0.000 1.902 14 A HA -0.132 4.189 4.320 0.000 0.000 0.217 14 A C 1.962 179.569 177.584 0.038 0.000 1.181 14 A CA 1.621 53.677 52.037 0.032 0.000 0.623 14 A CB -0.380 18.630 19.000 0.017 0.000 0.818 14 A HN 0.469 nan 8.150 nan 0.000 0.443 15 E N -0.072 120.163 120.200 0.058 0.000 2.106 15 E HA -0.079 4.271 4.350 0.000 0.000 0.192 15 E C 2.355 178.982 176.600 0.044 0.000 0.984 15 E CA 1.095 57.528 56.400 0.055 0.000 0.806 15 E CB -0.519 29.229 29.700 0.080 0.000 0.750 15 E HN 0.569 nan 8.360 nan 0.000 0.458 16 A N 1.679 124.529 122.820 0.050 0.000 1.877 16 A HA -0.099 4.221 4.320 0.000 0.000 0.216 16 A C 2.444 180.042 177.584 0.023 0.000 1.186 16 A CA 2.085 54.140 52.037 0.031 0.000 0.620 16 A CB -0.617 18.402 19.000 0.031 0.000 0.822 16 A HN 0.266 nan 8.150 nan 0.000 0.443 17 A N -0.280 122.555 122.820 0.025 0.000 1.933 17 A HA -0.184 4.136 4.320 0.000 0.000 0.218 17 A C 2.036 179.628 177.584 0.015 0.000 1.175 17 A CA 1.868 53.916 52.037 0.018 0.000 0.628 17 A CB -0.521 18.489 19.000 0.017 0.000 0.814 17 A HN 0.728 nan 8.150 nan 0.000 0.444 18 E N -0.511 119.699 120.200 0.017 0.000 2.106 18 E HA -0.207 4.144 4.350 0.000 0.000 0.192 18 E C 1.993 178.600 176.600 0.012 0.000 0.984 18 E CA 1.068 57.476 56.400 0.014 0.000 0.806 18 E CB -0.079 29.630 29.700 0.015 0.000 0.750 18 E HN 0.288 nan 8.360 nan 0.000 0.458 19 K N 0.679 121.087 120.400 0.014 0.000 2.044 19 K HA -0.151 4.169 4.320 0.000 0.000 0.210 19 K C 1.992 178.597 176.600 0.008 0.000 1.049 19 K CA 1.467 57.760 56.287 0.010 0.000 0.927 19 K CB -0.558 31.948 32.500 0.011 0.000 0.713 19 K HN 0.248 nan 8.250 nan 0.000 0.443 20 A N 0.720 123.545 122.820 0.008 0.000 1.873 20 A HA -0.073 4.247 4.320 0.000 0.000 0.215 20 A C 2.378 179.966 177.584 0.006 0.000 1.186 20 A CA 2.196 54.237 52.037 0.006 0.000 0.616 20 A CB -0.716 18.288 19.000 0.007 0.000 0.823 20 A HN 0.365 nan 8.150 nan 0.000 0.442 21 A N -0.237 122.587 122.820 0.007 0.000 1.908 21 A HA -0.200 4.120 4.320 0.000 0.000 0.218 21 A C 2.136 179.723 177.584 0.005 0.000 1.181 21 A CA 1.968 54.008 52.037 0.006 0.000 0.627 21 A CB -0.447 18.557 19.000 0.007 0.000 0.818 21 A HN 0.541 nan 8.150 nan 0.000 0.445 22 K N -0.315 120.088 120.400 0.006 0.000 2.097 22 K HA 0.112 4.432 4.320 0.000 0.000 0.205 22 K C 1.322 177.925 176.600 0.004 0.000 1.050 22 K CA 0.519 56.809 56.287 0.005 0.000 0.938 22 K CB -0.359 32.145 32.500 0.006 0.000 0.718 22 K HN 0.522 nan 8.250 nan 0.000 0.442 25 A N 0.000 122.822 122.820 0.003 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.038 52.037 0.003 0.000 0.000 25 A CB 0.000 19.002 19.000 0.003 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000