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_E 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 0.932 121.133 120.200 0.002 0.000 2.077 4 E HA -0.119 4.231 4.350 0.000 0.000 0.193 4 E C 2.215 178.817 176.600 0.003 0.000 0.989 4 E CA 1.474 57.876 56.400 0.003 0.000 0.800 4 E CB -0.332 29.369 29.700 0.002 0.000 0.746 4 E HN 0.682 nan 8.360 nan 0.000 0.452 5 A N 1.431 124.251 122.820 -0.001 0.000 1.930 5 A HA -0.022 4.298 4.320 0.000 0.000 0.217 5 A C 2.414 179.997 177.584 -0.002 0.000 1.175 5 A CA 1.787 53.821 52.037 -0.005 0.000 0.627 5 A CB -0.464 18.530 19.000 -0.010 0.000 0.815 5 A HN 0.260 nan 8.150 nan 0.000 0.443 6 A N -0.326 122.495 122.820 0.002 0.000 1.902 6 A HA -0.180 4.140 4.320 0.000 0.000 0.217 6 A C 2.030 179.623 177.584 0.014 0.000 1.181 6 A CA 1.754 53.795 52.037 0.006 0.000 0.623 6 A CB -0.521 18.483 19.000 0.006 0.000 0.818 6 A HN 0.663 nan 8.150 nan 0.000 0.443 7 E N -0.129 120.080 120.200 0.014 0.000 2.051 7 E HA -0.260 4.090 4.350 0.000 0.000 0.192 7 E C 2.076 178.693 176.600 0.029 0.000 0.991 7 E CA 1.601 58.013 56.400 0.019 0.000 0.799 7 E CB -0.140 29.569 29.700 0.015 0.000 0.748 7 E HN 0.627 nan 8.360 nan 0.000 0.449 8 K N 0.079 120.494 120.400 0.025 0.000 2.057 8 K HA -0.143 4.177 4.320 0.000 0.000 0.207 8 K C 2.012 178.647 176.600 0.058 0.000 1.049 8 K CA 1.219 57.528 56.287 0.037 0.000 0.931 8 K CB -0.187 32.323 32.500 0.018 0.000 0.714 8 K HN 0.155 nan 8.250 nan 0.000 0.440 9 A N 0.997 123.838 122.820 0.034 0.000 1.877 9 A HA -0.119 4.201 4.320 0.000 0.000 0.216 9 A C 2.354 179.996 177.584 0.097 0.000 1.186 9 A CA 1.961 54.025 52.037 0.045 0.000 0.620 9 A CB -0.953 18.054 19.000 0.012 0.000 0.822 9 A HN 0.487 nan 8.150 nan 0.000 0.443 10 A N -0.352 122.507 122.820 0.066 0.000 1.898 10 A HA -0.144 4.176 4.320 0.000 0.000 0.216 10 A C 2.107 179.731 177.584 0.068 0.000 1.181 10 A CA 1.799 53.871 52.037 0.060 0.000 0.620 10 A CB -0.423 18.598 19.000 0.036 0.000 0.819 10 A HN 0.548 nan 8.150 nan 0.000 0.442 11 K N -1.742 118.700 120.400 0.070 0.000 2.057 11 K HA -0.176 4.144 4.320 0.000 0.000 0.207 11 K C 1.955 178.605 176.600 0.082 0.000 1.049 11 K CA 1.730 58.054 56.287 0.061 0.000 0.931 11 K CB -0.393 32.141 32.500 0.056 0.000 0.714 11 K HN 0.616 nan 8.250 nan 0.000 0.440 12 Y N 1.365 121.665 120.300 -0.000 0.000 2.128 12 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 12 Y C 2.214 178.114 175.900 -0.000 0.000 1.154 12 Y CA 1.597 59.697 58.100 -0.000 0.000 1.149 12 Y CB -0.296 38.164 38.460 -0.000 0.000 0.976 12 Y HN 0.059 nan 8.280 nan 0.000 0.505 13 A N 0.343 123.260 122.820 0.162 0.000 1.902 13 A HA -0.125 4.195 4.320 0.000 0.000 0.217 13 A C 2.392 179.966 177.584 -0.016 0.000 1.181 13 A CA 1.855 53.933 52.037 0.068 0.000 0.623 13 A CB -1.478 17.578 19.000 0.092 0.000 0.818 13 A HN 0.608 nan 8.150 nan 0.000 0.443 14 A N -0.495 122.321 122.820 -0.007 0.000 1.930 14 A HA -0.123 4.197 4.320 0.000 0.000 0.217 14 A C 1.941 179.492 177.584 -0.056 0.000 1.175 14 A CA 1.600 53.624 52.037 -0.022 0.000 0.627 14 A CB -0.390 18.606 19.000 -0.006 0.000 0.815 14 A HN 0.458 nan 8.150 nan 0.000 0.443 15 E N 0.049 120.194 120.200 -0.092 0.000 2.077 15 E HA -0.143 4.207 4.350 0.000 0.000 0.193 15 E C 2.338 178.846 176.600 -0.154 0.000 0.989 15 E CA 1.278 57.603 56.400 -0.125 0.000 0.800 15 E CB -0.559 29.045 29.700 -0.161 0.000 0.746 15 E HN 0.580 nan 8.360 nan 0.000 0.452 16 A N 1.433 124.125 122.820 -0.214 0.000 1.898 16 A HA -0.021 4.299 4.320 0.000 0.000 0.216 16 A C 2.425 179.954 177.584 -0.092 0.000 1.181 16 A CA 1.871 53.801 52.037 -0.178 0.000 0.620 16 A CB -0.532 18.345 19.000 -0.205 0.000 0.819 16 A HN 0.260 nan 8.150 nan 0.000 0.442 17 A N -0.226 122.554 122.820 -0.067 0.000 1.902 17 A HA -0.195 4.125 4.320 0.000 0.000 0.217 17 A C 2.033 179.595 177.584 -0.036 0.000 1.181 17 A CA 1.854 53.868 52.037 -0.038 0.000 0.623 17 A CB -0.551 18.435 19.000 -0.023 0.000 0.818 17 A HN 0.683 nan 8.150 nan 0.000 0.443 18 E N 0.043 120.217 120.200 -0.043 0.000 2.077 18 E HA -0.218 4.132 4.350 0.000 0.000 0.193 18 E C 1.902 178.480 176.600 -0.036 0.000 0.989 18 E CA 1.426 57.804 56.400 -0.035 0.000 0.800 18 E CB -0.114 29.564 29.700 -0.036 0.000 0.746 18 E HN 0.635 nan 8.360 nan 0.000 0.452 19 K N 0.151 120.522 120.400 -0.048 0.000 2.057 19 K HA -0.130 4.190 4.320 0.000 0.000 0.207 19 K C 2.173 178.753 176.600 -0.033 0.000 1.049 19 K CA 1.153 57.415 56.287 -0.043 0.000 0.931 19 K CB -0.148 32.319 32.500 -0.056 0.000 0.714 19 K HN 0.141 nan 8.250 nan 0.000 0.440 20 A N 1.527 124.327 122.820 -0.033 0.000 1.898 20 A HA -0.083 4.237 4.320 0.000 0.000 0.216 20 A C 2.388 179.961 177.584 -0.018 0.000 1.181 20 A CA 1.726 53.749 52.037 -0.023 0.000 0.620 20 A CB -0.669 18.318 19.000 -0.021 0.000 0.819 20 A HN 0.323 nan 8.150 nan 0.000 0.442 21 A N -0.161 122.648 122.820 -0.018 0.000 1.902 21 A HA -0.162 4.158 4.320 0.000 0.000 0.217 21 A C 2.105 179.680 177.584 -0.014 0.000 1.181 21 A CA 1.836 53.864 52.037 -0.014 0.000 0.623 21 A CB -0.411 18.581 19.000 -0.014 0.000 0.818 21 A HN 0.539 nan 8.150 nan 0.000 0.443 22 K N -0.116 120.274 120.400 -0.016 0.000 2.097 22 K HA 0.101 4.421 4.320 0.000 0.000 0.205 22 K C 1.306 177.898 176.600 -0.013 0.000 1.050 22 K CA 0.505 56.783 56.287 -0.014 0.000 0.938 22 K CB -0.392 32.098 32.500 -0.017 0.000 0.718 22 K HN 0.517 nan 8.250 nan 0.000 0.442 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