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 1ycp_1_J DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQG 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 0.408 109.213 108.800 0.009 0.000 2.186 2 G HA2 -0.223 3.737 3.960 0.000 0.000 0.266 2 G HA3 -0.223 3.737 3.960 0.000 0.000 0.266 2 G C -0.235 174.673 174.900 0.014 0.000 0.982 2 G CA 0.797 45.901 45.100 0.006 0.000 0.670 2 G HN 1.291 nan 8.290 nan 0.000 0.533 3 L N 0.622 121.859 121.223 0.023 0.000 2.295 3 L HA 0.448 4.788 4.340 0.000 0.000 0.281 3 L C 0.548 177.451 176.870 0.055 0.000 1.018 3 L CA -0.900 53.962 54.840 0.035 0.000 0.841 3 L CB 1.211 43.288 42.059 0.029 0.000 1.218 3 L HN 0.093 nan 8.230 nan 0.000 0.424 4 R N 5.162 125.713 120.500 0.085 0.000 2.248 4 R HA 0.132 4.472 4.340 0.000 0.000 0.328 4 R C -1.342 175.040 176.300 0.137 0.000 1.067 4 R CA -1.281 54.905 56.100 0.143 0.000 0.924 4 R CB 0.535 30.987 30.300 0.252 0.000 1.013 4 R HN 0.377 nan 8.270 nan 0.000 0.454 5 P HA -0.197 nan 4.420 nan 0.000 0.219 5 P C 0.546 177.850 177.300 0.006 0.000 1.146 5 P CA 1.379 64.504 63.100 0.041 0.000 0.808 5 P CB 0.262 31.977 31.700 0.026 0.000 0.779 6 L N -3.717 117.507 121.223 0.003 0.000 2.567 6 L HA 0.141 4.481 4.340 0.000 0.000 0.225 6 L C 1.687 178.278 176.870 -0.466 0.000 1.119 6 L CA 0.475 55.184 54.840 -0.219 0.000 0.871 6 L CB -0.283 41.605 42.059 -0.285 0.000 1.036 6 L HN -0.101 nan 8.230 nan 0.000 0.459 7 F N -0.860 119.090 119.950 -0.000 0.000 1.948 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.221 7 F C 2.127 177.927 175.800 -0.000 0.000 1.234 7 F CA -0.358 57.642 58.000 -0.000 0.000 1.301 7 F CB -0.322 38.678 39.000 -0.000 0.000 1.848 7 F HN -0.333 nan 8.300 nan 0.000 0.260 8 E N 1.132 121.475 120.200 0.237 0.000 2.136 8 E HA -0.258 4.092 4.350 0.000 0.000 0.208 8 E C 1.810 178.453 176.600 0.072 0.000 1.035 8 E CA 2.263 58.733 56.400 0.117 0.000 0.838 8 E CB -0.207 29.543 29.700 0.084 0.000 0.748 8 E HN 0.280 nan 8.360 nan 0.000 0.459 9 K N -0.027 120.409 120.400 0.061 0.000 2.031 9 K HA -0.018 4.302 4.320 0.000 0.000 0.205 9 K C 1.746 178.356 176.600 0.017 0.000 1.049 9 K CA 0.968 57.274 56.287 0.031 0.000 0.939 9 K CB -0.029 32.485 32.500 0.024 0.000 0.717 9 K HN -0.043 nan 8.250 nan 0.000 0.438 10 K N 1.357 121.760 120.400 0.005 0.000 2.589 10 K HA -0.033 4.287 4.320 0.000 0.000 0.192 10 K C -0.334 176.265 176.600 -0.002 0.000 1.029 10 K CA 0.278 56.554 56.287 -0.018 0.000 1.031 10 K CB 0.030 32.492 32.500 -0.064 0.000 0.821 10 K HN 0.183 nan 8.250 nan 0.000 0.502 11 Q N -0.249 119.566 119.800 0.025 0.000 2.434 11 Q HA -0.202 4.138 4.340 0.000 0.000 0.299 11 Q C -0.661 175.364 176.000 0.042 0.000 1.286 11 Q CA 0.249 56.073 55.803 0.036 0.000 0.872 11 Q CB -1.862 26.889 28.738 0.021 0.000 1.193 11 Q HN 0.088 nan 8.270 nan 0.000 0.466 12 V N -0.192 119.760 119.914 0.064 0.000 2.975 12 V HA 0.394 4.514 4.120 0.000 0.000 0.318 12 V C 0.540 176.753 176.094 0.198 0.000 1.077 12 V CA -0.623 61.724 62.300 0.079 0.000 1.000 12 V CB 2.104 33.916 31.823 -0.020 0.000 1.066 12 V HN 0.272 nan 8.190 nan 0.000 0.452 13 Q N 0.037 119.957 119.800 0.200 0.000 3.274 13 Q HA 0.538 4.878 4.340 0.000 0.000 0.303 13 Q C 0.234 176.387 176.000 0.254 0.000 1.005 13 Q CA -0.496 55.429 55.803 0.204 0.000 0.831 13 Q CB 1.652 30.447 28.738 0.095 0.000 1.538 13 Q HN 0.904 nan 8.270 nan 0.000 0.481 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925