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_A 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 19.000 19.000 -0.001 0.000 0.831 4 E N 0.918 121.121 120.200 0.005 0.000 2.051 4 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 4 E C 2.244 178.848 176.600 0.007 0.000 0.991 4 E CA 1.488 57.891 56.400 0.006 0.000 0.799 4 E CB -0.313 29.390 29.700 0.004 0.000 0.748 4 E HN 0.674 nan 8.360 nan 0.000 0.449 5 A N 1.603 124.425 122.820 0.003 0.000 1.898 5 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 5 A C 2.461 180.048 177.584 0.005 0.000 1.181 5 A CA 1.920 53.958 52.037 0.001 0.000 0.620 5 A CB -0.598 18.399 19.000 -0.004 0.000 0.819 5 A HN 0.270 nan 8.150 nan 0.000 0.442 6 A N -0.268 122.556 122.820 0.007 0.000 1.917 6 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 6 A C 2.037 179.633 177.584 0.019 0.000 1.182 6 A CA 1.987 54.031 52.037 0.011 0.000 0.633 6 A CB -0.602 18.404 19.000 0.010 0.000 0.819 6 A HN 0.691 nan 8.150 nan 0.000 0.448 7 E N -0.175 120.035 120.200 0.017 0.000 2.077 7 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 7 E C 1.979 178.598 176.600 0.032 0.000 0.989 7 E CA 1.441 57.854 56.400 0.022 0.000 0.800 7 E CB -0.109 29.601 29.700 0.017 0.000 0.746 7 E HN 0.632 nan 8.360 nan 0.000 0.452 8 K N -0.078 120.341 120.400 0.031 0.000 2.097 8 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 8 K C 2.123 178.766 176.600 0.072 0.000 1.049 8 K CA 0.983 57.296 56.287 0.045 0.000 0.933 8 K CB -0.090 32.426 32.500 0.026 0.000 0.717 8 K HN 0.122 nan 8.250 nan 0.000 0.442 9 A N 1.470 124.322 122.820 0.052 0.000 1.898 9 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 9 A C 2.361 180.012 177.584 0.112 0.000 1.181 9 A CA 1.681 53.762 52.037 0.073 0.000 0.620 9 A CB -0.576 18.444 19.000 0.034 0.000 0.819 9 A HN 0.316 nan 8.150 nan 0.000 0.442 10 A N -0.137 122.725 122.820 0.070 0.000 1.902 10 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 10 A C 2.112 179.732 177.584 0.060 0.000 1.181 10 A CA 1.809 53.880 52.037 0.057 0.000 0.623 10 A CB -0.400 18.621 19.000 0.035 0.000 0.818 10 A HN 0.532 nan 8.150 nan 0.000 0.443 11 K N -1.911 118.529 120.400 0.066 0.000 2.097 11 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 11 K C 1.931 178.566 176.600 0.059 0.000 1.050 11 K CA 1.503 57.821 56.287 0.051 0.000 0.938 11 K CB -0.332 32.198 32.500 0.050 0.000 0.718 11 K HN 0.633 nan 8.250 nan 0.000 0.442 12 Y N 1.416 121.716 120.300 -0.000 0.000 2.145 12 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 12 Y C 2.229 178.129 175.900 -0.000 0.000 1.145 12 Y CA 1.653 59.753 58.100 -0.000 0.000 1.148 12 Y CB -0.218 38.242 38.460 -0.000 0.000 0.981 12 Y HN 0.049 nan 8.280 nan 0.000 0.507 13 A N 0.449 123.311 122.820 0.070 0.000 1.902 13 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 13 A C 2.382 179.921 177.584 -0.076 0.000 1.181 13 A CA 1.909 53.944 52.037 -0.004 0.000 0.623 13 A CB -1.534 17.500 19.000 0.057 0.000 0.818 13 A HN 0.617 nan 8.150 nan 0.000 0.443 14 A N -0.558 122.234 122.820 -0.047 0.000 1.933 14 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 14 A C 1.946 179.478 177.584 -0.087 0.000 1.175 14 A CA 1.613 53.620 52.037 -0.050 0.000 0.628 14 A CB -0.361 18.625 19.000 -0.024 0.000 0.814 14 A HN 0.520 nan 8.150 nan 0.000 0.444 15 E N -0.301 119.818 120.200 -0.135 0.000 2.158 15 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 15 E C 2.309 178.790 176.600 -0.198 0.000 0.982 15 E CA 0.942 57.251 56.400 -0.152 0.000 0.823 15 E CB -0.346 29.260 29.700 -0.157 0.000 0.766 15 E HN 0.585 nan 8.360 nan 0.000 0.468 16 A N 1.656 124.297 122.820 -0.298 0.000 1.898 16 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 16 A C 2.421 179.927 177.584 -0.130 0.000 1.181 16 A CA 1.710 53.596 52.037 -0.251 0.000 0.620 16 A CB -0.447 18.364 19.000 -0.316 0.000 0.819 16 A HN 0.251 nan 8.150 nan 0.000 0.442 17 A N -0.157 122.601 122.820 -0.104 0.000 1.902 17 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 17 A C 2.043 179.595 177.584 -0.054 0.000 1.181 17 A CA 1.813 53.813 52.037 -0.061 0.000 0.623 17 A CB -0.534 18.439 19.000 -0.043 0.000 0.818 17 A HN 0.693 nan 8.150 nan 0.000 0.443 18 E N -0.045 120.119 120.200 -0.061 0.000 2.150 18 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 18 E C 2.021 178.594 176.600 -0.045 0.000 0.985 18 E CA 1.410 57.782 56.400 -0.047 0.000 0.814 18 E CB -0.150 29.522 29.700 -0.045 0.000 0.752 18 E HN 0.636 nan 8.360 nan 0.000 0.466 19 K N 0.227 120.591 120.400 -0.059 0.000 2.057 19 K HA -0.139 4.180 4.320 -0.000 0.000 0.207 19 K C 2.051 178.629 176.600 -0.037 0.000 1.049 19 K CA 1.248 57.505 56.287 -0.049 0.000 0.931 19 K CB -0.208 32.255 32.500 -0.061 0.000 0.714 19 K HN 0.166 nan 8.250 nan 0.000 0.440 20 A N 1.005 123.802 122.820 -0.038 0.000 1.902 20 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 20 A C 2.335 179.906 177.584 -0.022 0.000 1.181 20 A CA 1.797 53.818 52.037 -0.027 0.000 0.623 20 A CB -0.823 18.162 19.000 -0.026 0.000 0.818 20 A HN 0.493 nan 8.150 nan 0.000 0.443 21 A N -0.285 122.520 122.820 -0.024 0.000 1.933 21 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 21 A C 2.106 179.680 177.584 -0.017 0.000 1.175 21 A CA 1.829 53.854 52.037 -0.019 0.000 0.628 21 A CB -0.391 18.598 19.000 -0.020 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.444 22 K N -0.231 120.157 120.400 -0.019 0.000 2.155 22 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 22 K C 1.250 177.841 176.600 -0.014 0.000 1.052 22 K CA 0.496 56.773 56.287 -0.016 0.000 0.948 22 K CB -0.307 32.182 32.500 -0.018 0.000 0.728 22 K HN 0.514 nan 8.250 nan 0.000 0.448 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 52.032 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