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_C 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 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 E N 0.968 121.170 120.200 0.004 0.000 2.077 4 E HA -0.122 4.229 4.350 0.000 0.000 0.193 4 E C 2.218 178.821 176.600 0.005 0.000 0.989 4 E CA 1.466 57.870 56.400 0.005 0.000 0.800 4 E CB -0.355 29.348 29.700 0.004 0.000 0.746 4 E HN 0.684 nan 8.360 nan 0.000 0.452 5 A N 1.483 124.304 122.820 0.001 0.000 1.898 5 A HA -0.053 4.267 4.320 0.000 0.000 0.216 5 A C 2.427 180.012 177.584 0.001 0.000 1.181 5 A CA 1.905 53.941 52.037 -0.002 0.000 0.620 5 A CB -0.512 18.485 19.000 -0.007 0.000 0.819 5 A HN 0.266 nan 8.150 nan 0.000 0.442 6 A N -0.334 122.488 122.820 0.004 0.000 1.902 6 A HA -0.190 4.130 4.320 0.000 0.000 0.217 6 A C 2.048 179.641 177.584 0.015 0.000 1.181 6 A CA 1.814 53.856 52.037 0.008 0.000 0.623 6 A CB -0.553 18.451 19.000 0.007 0.000 0.818 6 A HN 0.668 nan 8.150 nan 0.000 0.443 7 E N -0.189 120.020 120.200 0.015 0.000 2.051 7 E HA -0.246 4.104 4.350 0.000 0.000 0.192 7 E C 2.109 178.727 176.600 0.031 0.000 0.991 7 E CA 1.533 57.945 56.400 0.020 0.000 0.799 7 E CB -0.150 29.559 29.700 0.016 0.000 0.748 7 E HN 0.614 nan 8.360 nan 0.000 0.449 8 K N 0.017 120.434 120.400 0.028 0.000 2.057 8 K HA -0.154 4.166 4.320 0.000 0.000 0.207 8 K C 2.037 178.676 176.600 0.065 0.000 1.049 8 K CA 1.199 57.511 56.287 0.042 0.000 0.931 8 K CB -0.176 32.339 32.500 0.024 0.000 0.714 8 K HN 0.157 nan 8.250 nan 0.000 0.440 9 A N 1.024 123.868 122.820 0.041 0.000 1.873 9 A HA -0.081 4.239 4.320 0.000 0.000 0.215 9 A C 2.329 179.970 177.584 0.095 0.000 1.186 9 A CA 1.820 53.886 52.037 0.048 0.000 0.616 9 A CB -0.804 18.201 19.000 0.009 0.000 0.823 9 A HN 0.482 nan 8.150 nan 0.000 0.442 10 A N -0.195 122.663 122.820 0.065 0.000 1.902 10 A HA -0.162 4.158 4.320 0.000 0.000 0.217 10 A C 2.112 179.737 177.584 0.068 0.000 1.181 10 A CA 1.841 53.913 52.037 0.059 0.000 0.623 10 A CB -0.448 18.573 19.000 0.036 0.000 0.818 10 A HN 0.539 nan 8.150 nan 0.000 0.443 11 K N -1.766 118.675 120.400 0.068 0.000 2.063 11 K HA -0.186 4.134 4.320 0.000 0.000 0.208 11 K C 1.966 178.609 176.600 0.072 0.000 1.048 11 K CA 1.783 58.104 56.287 0.057 0.000 0.928 11 K CB -0.407 32.123 32.500 0.051 0.000 0.713 11 K HN 0.625 nan 8.250 nan 0.000 0.442 12 Y N 1.313 121.613 120.300 -0.000 0.000 2.128 12 Y HA -0.305 4.245 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 1.659 59.759 58.100 -0.000 0.000 1.149 12 Y CB -0.264 38.196 38.460 -0.000 0.000 0.976 12 Y HN 0.070 nan 8.280 nan 0.000 0.505 13 A N 0.363 123.294 122.820 0.185 0.000 1.933 13 A HA -0.149 4.171 4.320 0.000 0.000 0.218 13 A C 2.387 179.970 177.584 -0.002 0.000 1.175 13 A CA 1.864 53.959 52.037 0.096 0.000 0.628 13 A CB -1.488 17.575 19.000 0.104 0.000 0.814 13 A HN 0.621 nan 8.150 nan 0.000 0.444 14 A N -0.445 122.373 122.820 -0.003 0.000 1.902 14 A HA -0.144 4.177 4.320 0.000 0.000 0.217 14 A C 1.965 179.514 177.584 -0.059 0.000 1.181 14 A CA 1.647 53.671 52.037 -0.022 0.000 0.623 14 A CB -0.413 18.581 19.000 -0.009 0.000 0.818 14 A HN 0.468 nan 8.150 nan 0.000 0.443 15 E N -0.041 120.100 120.200 -0.099 0.000 2.077 15 E HA -0.130 4.220 4.350 0.000 0.000 0.193 15 E C 2.358 178.857 176.600 -0.168 0.000 0.989 15 E CA 1.227 57.545 56.400 -0.137 0.000 0.800 15 E CB -0.565 29.026 29.700 -0.181 0.000 0.746 15 E HN 0.574 nan 8.360 nan 0.000 0.452 16 A N 1.497 124.178 122.820 -0.231 0.000 1.902 16 A HA -0.064 4.256 4.320 0.000 0.000 0.217 16 A C 2.419 179.950 177.584 -0.088 0.000 1.181 16 A CA 1.970 53.895 52.037 -0.186 0.000 0.623 16 A CB -0.518 18.368 19.000 -0.190 0.000 0.818 16 A HN 0.264 nan 8.150 nan 0.000 0.443 17 A N -0.376 122.407 122.820 -0.061 0.000 1.898 17 A HA -0.169 4.151 4.320 0.000 0.000 0.216 17 A C 2.036 179.599 177.584 -0.035 0.000 1.181 17 A CA 1.760 53.778 52.037 -0.033 0.000 0.620 17 A CB -0.547 18.442 19.000 -0.019 0.000 0.819 17 A HN 0.670 nan 8.150 nan 0.000 0.442 18 E N 0.023 120.197 120.200 -0.043 0.000 2.058 18 E HA -0.237 4.113 4.350 0.000 0.000 0.194 18 E C 1.963 178.540 176.600 -0.038 0.000 0.997 18 E CA 1.537 57.914 56.400 -0.037 0.000 0.801 18 E CB -0.126 29.550 29.700 -0.040 0.000 0.746 18 E HN 0.608 nan 8.360 nan 0.000 0.450 19 K N -0.090 120.279 120.400 -0.051 0.000 2.097 19 K HA -0.127 4.193 4.320 0.000 0.000 0.206 19 K C 2.124 178.704 176.600 -0.033 0.000 1.049 19 K CA 1.056 57.316 56.287 -0.045 0.000 0.933 19 K CB -0.123 32.340 32.500 -0.062 0.000 0.717 19 K HN 0.147 nan 8.250 nan 0.000 0.442 20 A N 1.347 124.148 122.820 -0.031 0.000 1.930 20 A HA -0.093 4.227 4.320 0.000 0.000 0.217 20 A C 2.337 179.912 177.584 -0.016 0.000 1.175 20 A CA 1.737 53.762 52.037 -0.020 0.000 0.627 20 A CB -0.604 18.385 19.000 -0.017 0.000 0.815 20 A HN 0.332 nan 8.150 nan 0.000 0.443 21 A N -0.051 122.758 122.820 -0.017 0.000 1.902 21 A HA -0.167 4.153 4.320 0.000 0.000 0.217 21 A C 2.111 179.687 177.584 -0.013 0.000 1.181 21 A CA 1.850 53.879 52.037 -0.013 0.000 0.623 21 A CB -0.421 18.571 19.000 -0.013 0.000 0.818 21 A HN 0.541 nan 8.150 nan 0.000 0.443 22 K N -0.102 120.288 120.400 -0.016 0.000 2.097 22 K HA 0.099 4.419 4.320 0.000 0.000 0.205 22 K C 1.320 177.913 176.600 -0.012 0.000 1.050 22 K CA 0.597 56.876 56.287 -0.014 0.000 0.938 22 K CB -0.396 32.094 32.500 -0.017 0.000 0.718 22 K HN 0.510 nan 8.250 nan 0.000 0.442 25 A N 0.000 122.816 122.820 -0.006 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