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 3cay_1_J 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 0.000 177.583 177.584 -0.002 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 0.975 121.177 120.200 0.003 0.000 2.077 4 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 4 E C 2.199 178.801 176.600 0.004 0.000 0.989 4 E CA 1.414 57.817 56.400 0.004 0.000 0.800 4 E CB -0.349 29.353 29.700 0.003 0.000 0.746 4 E HN 0.684 nan 8.360 nan 0.000 0.452 5 A N 1.578 124.398 122.820 0.000 0.000 1.898 5 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 5 A C 2.444 180.028 177.584 -0.000 0.000 1.181 5 A CA 1.849 53.883 52.037 -0.003 0.000 0.620 5 A CB -0.531 18.464 19.000 -0.009 0.000 0.819 5 A HN 0.262 nan 8.150 nan 0.000 0.442 6 A N -0.256 122.565 122.820 0.002 0.000 1.883 6 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 6 A C 2.050 179.643 177.584 0.014 0.000 1.186 6 A CA 1.886 53.927 52.037 0.006 0.000 0.624 6 A CB -0.590 18.413 19.000 0.005 0.000 0.822 6 A HN 0.674 nan 8.150 nan 0.000 0.444 7 E N -0.134 120.075 120.200 0.014 0.000 2.051 7 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 7 E C 2.005 178.623 176.600 0.030 0.000 0.991 7 E CA 1.463 57.875 56.400 0.019 0.000 0.799 7 E CB -0.122 29.587 29.700 0.015 0.000 0.748 7 E HN 0.607 nan 8.360 nan 0.000 0.449 8 K N -0.074 120.343 120.400 0.028 0.000 2.057 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 8 K C 2.143 178.781 176.600 0.064 0.000 1.049 8 K CA 1.010 57.322 56.287 0.042 0.000 0.931 8 K CB -0.121 32.394 32.500 0.025 0.000 0.714 8 K HN 0.134 nan 8.250 nan 0.000 0.440 9 A N 1.449 124.293 122.820 0.040 0.000 1.898 9 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 9 A C 2.360 180.001 177.584 0.095 0.000 1.181 9 A CA 1.803 53.867 52.037 0.046 0.000 0.620 9 A CB -0.631 18.373 19.000 0.007 0.000 0.819 9 A HN 0.332 nan 8.150 nan 0.000 0.442 10 A N -0.196 122.663 122.820 0.064 0.000 1.902 10 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 10 A C 2.117 179.742 177.584 0.068 0.000 1.181 10 A CA 1.824 53.896 52.037 0.059 0.000 0.623 10 A CB -0.422 18.599 19.000 0.036 0.000 0.818 10 A HN 0.537 nan 8.150 nan 0.000 0.443 11 K N -1.851 118.591 120.400 0.070 0.000 2.057 11 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 11 K C 1.955 178.601 176.600 0.076 0.000 1.049 11 K CA 1.602 57.923 56.287 0.058 0.000 0.931 11 K CB -0.364 32.168 32.500 0.052 0.000 0.714 11 K HN 0.609 nan 8.250 nan 0.000 0.440 12 Y N 1.488 121.788 120.300 -0.000 0.000 2.128 12 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 12 Y C 2.226 178.126 175.900 -0.000 0.000 1.154 12 Y CA 1.600 59.700 58.100 -0.000 0.000 1.149 12 Y CB -0.349 38.111 38.460 -0.000 0.000 0.976 12 Y HN 0.053 nan 8.280 nan 0.000 0.505 13 A N 0.429 123.359 122.820 0.183 0.000 1.908 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 13 A C 2.414 179.995 177.584 -0.006 0.000 1.181 13 A CA 2.010 54.102 52.037 0.090 0.000 0.627 13 A CB -1.537 17.523 19.000 0.101 0.000 0.818 13 A HN 0.624 nan 8.150 nan 0.000 0.445 14 A N -0.516 122.302 122.820 -0.004 0.000 1.902 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 14 A C 1.975 179.524 177.584 -0.058 0.000 1.181 14 A CA 1.667 53.691 52.037 -0.021 0.000 0.623 14 A CB -0.420 18.576 19.000 -0.008 0.000 0.818 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 E N -0.111 120.030 120.200 -0.098 0.000 2.072 15 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 15 E C 2.367 178.866 176.600 -0.168 0.000 0.985 15 E CA 1.226 57.544 56.400 -0.136 0.000 0.801 15 E CB -0.527 29.069 29.700 -0.173 0.000 0.750 15 E HN 0.574 nan 8.360 nan 0.000 0.452 16 A N 1.465 124.143 122.820 -0.236 0.000 1.930 16 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 16 A C 2.411 179.938 177.584 -0.094 0.000 1.175 16 A CA 1.868 53.789 52.037 -0.195 0.000 0.627 16 A CB -0.483 18.391 19.000 -0.211 0.000 0.815 16 A HN 0.260 nan 8.150 nan 0.000 0.443 17 A N -0.279 122.501 122.820 -0.066 0.000 1.898 17 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 17 A C 2.026 179.588 177.584 -0.037 0.000 1.181 17 A CA 1.768 53.783 52.037 -0.037 0.000 0.620 17 A CB -0.540 18.447 19.000 -0.021 0.000 0.819 17 A HN 0.678 nan 8.150 nan 0.000 0.442 18 E N 0.089 120.262 120.200 -0.045 0.000 2.085 18 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 18 E C 1.932 178.509 176.600 -0.039 0.000 0.994 18 E CA 1.564 57.941 56.400 -0.038 0.000 0.801 18 E CB -0.130 29.546 29.700 -0.041 0.000 0.743 18 E HN 0.623 nan 8.360 nan 0.000 0.453 19 K N 0.014 120.383 120.400 -0.052 0.000 2.057 19 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 19 K C 2.156 178.736 176.600 -0.034 0.000 1.049 19 K CA 1.094 57.353 56.287 -0.046 0.000 0.931 19 K CB -0.143 32.321 32.500 -0.061 0.000 0.714 19 K HN 0.154 nan 8.250 nan 0.000 0.440 20 A N 1.496 124.297 122.820 -0.033 0.000 1.902 20 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 20 A C 2.380 179.953 177.584 -0.017 0.000 1.181 20 A CA 1.798 53.822 52.037 -0.022 0.000 0.623 20 A CB -0.717 18.271 19.000 -0.019 0.000 0.818 20 A HN 0.329 nan 8.150 nan 0.000 0.443 21 A N -0.100 122.709 122.820 -0.018 0.000 1.908 21 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 21 A C 2.124 179.700 177.584 -0.013 0.000 1.181 21 A CA 1.956 53.985 52.037 -0.014 0.000 0.627 21 A CB -0.459 18.532 19.000 -0.014 0.000 0.818 21 A HN 0.556 nan 8.150 nan 0.000 0.445 22 K N -0.127 120.263 120.400 -0.016 0.000 2.057 22 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 22 K C 1.375 177.968 176.600 -0.012 0.000 1.050 22 K CA 0.601 56.879 56.287 -0.014 0.000 0.935 22 K CB -0.449 32.041 32.500 -0.017 0.000 0.715 22 K HN 0.515 nan 8.250 nan 0.000 0.439 25 A N 0.000 122.816 122.820 -0.007 0.000 0.000 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 25 A CA 0.000 52.034 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