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_K 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 0.969 121.171 120.200 0.003 0.000 2.077 4 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 4 E C 2.193 178.796 176.600 0.004 0.000 0.989 4 E CA 1.424 57.826 56.400 0.004 0.000 0.800 4 E CB -0.323 29.379 29.700 0.003 0.000 0.746 4 E HN 0.681 nan 8.360 nan 0.000 0.452 5 A N 1.531 124.352 122.820 0.000 0.000 1.898 5 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 5 A C 2.431 180.015 177.584 -0.000 0.000 1.181 5 A CA 1.767 53.802 52.037 -0.004 0.000 0.620 5 A CB -0.478 18.516 19.000 -0.009 0.000 0.819 5 A HN 0.261 nan 8.150 nan 0.000 0.442 6 A N -0.283 122.538 122.820 0.003 0.000 1.902 6 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 6 A C 2.039 179.632 177.584 0.015 0.000 1.181 6 A CA 1.791 53.832 52.037 0.007 0.000 0.623 6 A CB -0.534 18.470 19.000 0.006 0.000 0.818 6 A HN 0.671 nan 8.150 nan 0.000 0.443 7 E N -0.007 120.202 120.200 0.014 0.000 2.051 7 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 7 E C 1.968 178.586 176.600 0.030 0.000 0.991 7 E CA 1.490 57.902 56.400 0.020 0.000 0.799 7 E CB -0.123 29.586 29.700 0.015 0.000 0.748 7 E HN 0.618 nan 8.360 nan 0.000 0.449 8 K N 0.082 120.498 120.400 0.028 0.000 2.057 8 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 8 K C 2.162 178.801 176.600 0.065 0.000 1.049 8 K CA 1.136 57.448 56.287 0.041 0.000 0.931 8 K CB -0.168 32.346 32.500 0.024 0.000 0.714 8 K HN 0.144 nan 8.250 nan 0.000 0.440 9 A N 1.456 124.300 122.820 0.040 0.000 1.877 9 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 9 A C 2.370 180.014 177.584 0.099 0.000 1.186 9 A CA 1.969 54.036 52.037 0.050 0.000 0.620 9 A CB -0.767 18.240 19.000 0.012 0.000 0.822 9 A HN 0.350 nan 8.150 nan 0.000 0.443 10 A N -0.286 122.574 122.820 0.066 0.000 1.902 10 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 10 A C 2.107 179.731 177.584 0.067 0.000 1.181 10 A CA 1.807 53.880 52.037 0.059 0.000 0.623 10 A CB -0.432 18.590 19.000 0.036 0.000 0.818 10 A HN 0.551 nan 8.150 nan 0.000 0.443 11 K N -1.767 118.675 120.400 0.070 0.000 2.057 11 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 11 K C 1.961 178.607 176.600 0.076 0.000 1.049 11 K CA 1.713 58.035 56.287 0.059 0.000 0.931 11 K CB -0.385 32.148 32.500 0.054 0.000 0.714 11 K HN 0.617 nan 8.250 nan 0.000 0.440 12 Y N 1.433 121.733 120.300 -0.000 0.000 2.145 12 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 12 Y C 2.238 178.138 175.900 -0.000 0.000 1.145 12 Y CA 1.518 59.618 58.100 -0.000 0.000 1.148 12 Y CB -0.330 38.130 38.460 -0.000 0.000 0.981 12 Y HN 0.052 nan 8.280 nan 0.000 0.507 13 A N 0.456 123.372 122.820 0.161 0.000 1.908 13 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 13 A C 2.413 179.987 177.584 -0.017 0.000 1.181 13 A CA 1.989 54.070 52.037 0.073 0.000 0.627 13 A CB -1.526 17.528 19.000 0.091 0.000 0.818 13 A HN 0.617 nan 8.150 nan 0.000 0.445 14 A N -0.501 122.312 122.820 -0.011 0.000 1.902 14 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 14 A C 1.964 179.510 177.584 -0.063 0.000 1.181 14 A CA 1.695 53.716 52.037 -0.027 0.000 0.623 14 A CB -0.416 18.578 19.000 -0.011 0.000 0.818 14 A HN 0.464 nan 8.150 nan 0.000 0.443 15 E N -0.041 120.097 120.200 -0.103 0.000 2.072 15 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 15 E C 2.358 178.855 176.600 -0.171 0.000 0.985 15 E CA 1.239 57.556 56.400 -0.138 0.000 0.801 15 E CB -0.609 28.985 29.700 -0.176 0.000 0.750 15 E HN 0.571 nan 8.360 nan 0.000 0.452 16 A N 1.468 124.144 122.820 -0.241 0.000 1.902 16 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 16 A C 2.412 179.936 177.584 -0.100 0.000 1.181 16 A CA 1.996 53.911 52.037 -0.203 0.000 0.623 16 A CB -0.521 18.346 19.000 -0.222 0.000 0.818 16 A HN 0.263 nan 8.150 nan 0.000 0.443 17 A N -0.372 122.405 122.820 -0.072 0.000 1.898 17 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 17 A C 2.032 179.592 177.584 -0.040 0.000 1.181 17 A CA 1.740 53.753 52.037 -0.040 0.000 0.620 17 A CB -0.537 18.448 19.000 -0.025 0.000 0.819 17 A HN 0.672 nan 8.150 nan 0.000 0.442 18 E N 0.086 120.258 120.200 -0.047 0.000 2.077 18 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 18 E C 1.936 178.512 176.600 -0.040 0.000 0.989 18 E CA 1.545 57.922 56.400 -0.039 0.000 0.800 18 E CB -0.125 29.551 29.700 -0.041 0.000 0.746 18 E HN 0.616 nan 8.360 nan 0.000 0.452 19 K N 0.046 120.414 120.400 -0.053 0.000 2.057 19 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 19 K C 2.160 178.739 176.600 -0.035 0.000 1.049 19 K CA 1.118 57.377 56.287 -0.047 0.000 0.931 19 K CB -0.160 32.303 32.500 -0.062 0.000 0.714 19 K HN 0.154 nan 8.250 nan 0.000 0.440 20 A N 1.483 124.282 122.820 -0.035 0.000 1.902 20 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 20 A C 2.375 179.948 177.584 -0.019 0.000 1.181 20 A CA 1.899 53.922 52.037 -0.024 0.000 0.623 20 A CB -0.749 18.239 19.000 -0.021 0.000 0.818 20 A HN 0.342 nan 8.150 nan 0.000 0.443 21 A N -0.206 122.603 122.820 -0.019 0.000 1.902 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 21 A C 2.122 179.697 177.584 -0.014 0.000 1.181 21 A CA 1.899 53.927 52.037 -0.015 0.000 0.623 21 A CB -0.446 18.545 19.000 -0.015 0.000 0.818 21 A HN 0.555 nan 8.150 nan 0.000 0.443 22 K N -0.059 120.331 120.400 -0.017 0.000 2.057 22 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 22 K C 1.382 177.974 176.600 -0.013 0.000 1.049 22 K CA 0.647 56.926 56.287 -0.015 0.000 0.931 22 K CB -0.466 32.023 32.500 -0.017 0.000 0.714 22 K HN 0.512 nan 8.250 nan 0.000 0.440 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 52.033 52.037 -0.006 0.000 0.000 25 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000