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_F 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 0.881 121.082 120.200 0.003 0.000 2.072 4 E HA -0.069 4.282 4.350 0.003 0.000 0.191 4 E C 2.229 178.832 176.600 0.004 0.000 0.985 4 E CA 1.358 57.761 56.400 0.004 0.000 0.801 4 E CB -0.305 29.396 29.700 0.003 0.000 0.750 4 E HN 0.668 nan 8.360 nan 0.000 0.452 5 A N 1.585 124.405 122.820 -0.000 0.000 1.873 5 A HA -0.070 4.252 4.320 0.003 0.000 0.215 5 A C 2.443 180.026 177.584 -0.001 0.000 1.186 5 A CA 1.966 54.000 52.037 -0.005 0.000 0.616 5 A CB -0.589 18.405 19.000 -0.011 0.000 0.823 5 A HN 0.264 nan 8.150 nan 0.000 0.442 6 A N -0.332 122.489 122.820 0.002 0.000 1.908 6 A HA -0.220 4.101 4.320 0.003 0.000 0.218 6 A C 2.047 179.640 177.584 0.014 0.000 1.181 6 A CA 1.919 53.959 52.037 0.006 0.000 0.627 6 A CB -0.600 18.404 19.000 0.005 0.000 0.818 6 A HN 0.682 nan 8.150 nan 0.000 0.445 7 E N -0.062 120.146 120.200 0.014 0.000 2.051 7 E HA -0.237 4.115 4.350 0.003 0.000 0.192 7 E C 1.968 178.586 176.600 0.030 0.000 0.991 7 E CA 1.566 57.978 56.400 0.020 0.000 0.799 7 E CB -0.112 29.598 29.700 0.016 0.000 0.748 7 E HN 0.643 nan 8.360 nan 0.000 0.449 8 K N 0.123 120.540 120.400 0.028 0.000 2.057 8 K HA -0.129 4.192 4.320 0.003 0.000 0.207 8 K C 2.151 178.792 176.600 0.068 0.000 1.049 8 K CA 1.182 57.495 56.287 0.044 0.000 0.931 8 K CB -0.157 32.358 32.500 0.024 0.000 0.714 8 K HN 0.134 nan 8.250 nan 0.000 0.440 9 A N 1.508 124.352 122.820 0.039 0.000 1.898 9 A HA -0.099 4.222 4.320 0.003 0.000 0.216 9 A C 2.393 180.033 177.584 0.094 0.000 1.181 9 A CA 1.797 53.862 52.037 0.047 0.000 0.620 9 A CB -0.747 18.257 19.000 0.007 0.000 0.819 9 A HN 0.326 nan 8.150 nan 0.000 0.442 10 A N -0.162 122.696 122.820 0.063 0.000 1.902 10 A HA -0.160 4.161 4.320 0.003 0.000 0.217 10 A C 2.114 179.739 177.584 0.069 0.000 1.181 10 A CA 1.830 53.902 52.037 0.059 0.000 0.623 10 A CB -0.431 18.590 19.000 0.036 0.000 0.818 10 A HN 0.539 nan 8.150 nan 0.000 0.443 11 K N -1.864 118.579 120.400 0.071 0.000 2.097 11 K HA -0.148 4.173 4.320 0.003 0.000 0.206 11 K C 1.938 178.583 176.600 0.075 0.000 1.049 11 K CA 1.583 57.905 56.287 0.059 0.000 0.933 11 K CB -0.365 32.167 32.500 0.054 0.000 0.717 11 K HN 0.609 nan 8.250 nan 0.000 0.442 12 Y N 1.487 121.787 120.300 -0.000 0.000 2.097 12 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 12 Y C 2.286 178.186 175.900 -0.000 0.000 1.152 12 Y CA 1.748 59.848 58.100 -0.000 0.000 1.136 12 Y CB -0.337 38.123 38.460 -0.000 0.000 0.975 12 Y HN 0.062 nan 8.280 nan 0.000 0.498 13 A N 0.321 123.249 122.820 0.180 0.000 1.908 13 A HA -0.175 4.147 4.320 0.003 0.000 0.218 13 A C 2.395 179.976 177.584 -0.006 0.000 1.181 13 A CA 1.997 54.087 52.037 0.089 0.000 0.627 13 A CB -1.542 17.517 19.000 0.098 0.000 0.818 13 A HN 0.623 nan 8.150 nan 0.000 0.445 14 A N -0.469 122.349 122.820 -0.004 0.000 1.902 14 A HA -0.157 4.165 4.320 0.003 0.000 0.217 14 A C 1.963 179.512 177.584 -0.059 0.000 1.181 14 A CA 1.702 53.726 52.037 -0.022 0.000 0.623 14 A CB -0.410 18.585 19.000 -0.008 0.000 0.818 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 E N -0.056 120.083 120.200 -0.102 0.000 2.072 15 E HA -0.123 4.228 4.350 0.003 0.000 0.191 15 E C 2.385 178.887 176.600 -0.164 0.000 0.985 15 E CA 1.237 57.554 56.400 -0.138 0.000 0.801 15 E CB -0.630 28.959 29.700 -0.185 0.000 0.750 15 E HN 0.571 nan 8.360 nan 0.000 0.452 16 A N 1.568 124.250 122.820 -0.231 0.000 1.902 16 A HA -0.088 4.234 4.320 0.003 0.000 0.217 16 A C 2.422 179.952 177.584 -0.091 0.000 1.181 16 A CA 2.082 54.007 52.037 -0.186 0.000 0.623 16 A CB -0.551 18.332 19.000 -0.195 0.000 0.818 16 A HN 0.266 nan 8.150 nan 0.000 0.443 17 A N -0.456 122.326 122.820 -0.064 0.000 1.898 17 A HA -0.159 4.163 4.320 0.003 0.000 0.216 17 A C 2.034 179.596 177.584 -0.036 0.000 1.181 17 A CA 1.748 53.764 52.037 -0.036 0.000 0.620 17 A CB -0.509 18.478 19.000 -0.021 0.000 0.819 17 A HN 0.677 nan 8.150 nan 0.000 0.442 18 E N 0.080 120.254 120.200 -0.044 0.000 2.077 18 E HA -0.215 4.136 4.350 0.003 0.000 0.193 18 E C 1.920 178.497 176.600 -0.038 0.000 0.989 18 E CA 1.399 57.776 56.400 -0.037 0.000 0.800 18 E CB -0.117 29.559 29.700 -0.040 0.000 0.746 18 E HN 0.608 nan 8.360 nan 0.000 0.452 19 K N 0.037 120.407 120.400 -0.051 0.000 2.103 19 K HA -0.149 4.173 4.320 0.003 0.000 0.207 19 K C 2.139 178.719 176.600 -0.034 0.000 1.048 19 K CA 1.137 57.397 56.287 -0.045 0.000 0.930 19 K CB -0.137 32.327 32.500 -0.061 0.000 0.716 19 K HN 0.141 nan 8.250 nan 0.000 0.444 20 A N 1.415 124.215 122.820 -0.033 0.000 1.898 20 A HA -0.059 4.263 4.320 0.003 0.000 0.216 20 A C 2.369 179.942 177.584 -0.017 0.000 1.181 20 A CA 1.643 53.667 52.037 -0.022 0.000 0.620 20 A CB -0.614 18.374 19.000 -0.019 0.000 0.819 20 A HN 0.319 nan 8.150 nan 0.000 0.442 21 A N -0.153 122.656 122.820 -0.018 0.000 1.933 21 A HA -0.170 4.152 4.320 0.003 0.000 0.218 21 A C 2.110 179.686 177.584 -0.014 0.000 1.175 21 A CA 1.869 53.898 52.037 -0.014 0.000 0.628 21 A CB -0.393 18.598 19.000 -0.014 0.000 0.814 21 A HN 0.545 nan 8.150 nan 0.000 0.444 22 K N -0.212 120.178 120.400 -0.017 0.000 2.103 22 K HA 0.138 4.460 4.320 0.003 0.000 0.204 22 K C 1.325 177.917 176.600 -0.013 0.000 1.052 22 K CA 0.525 56.803 56.287 -0.015 0.000 0.945 22 K CB -0.347 32.143 32.500 -0.017 0.000 0.722 22 K HN 0.502 nan 8.250 nan 0.000 0.443 25 A N 0.000 122.816 122.820 -0.007 0.000 0.000 25 A HA 0.000 4.322 4.320 0.003 0.000 0.000 25 A CA 0.000 52.034 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