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 1ook_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.906 109.715 108.800 0.015 0.000 2.196 2 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.268 2 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.268 2 G C -0.322 174.592 174.900 0.023 0.000 0.975 2 G CA 0.855 45.964 45.100 0.015 0.000 0.648 2 G HN 1.422 nan 8.290 nan 0.000 0.538 3 L N 0.616 121.857 121.223 0.030 0.000 2.294 3 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 3 L C 0.679 177.584 176.870 0.057 0.000 1.015 3 L CA -0.938 53.927 54.840 0.041 0.000 0.831 3 L CB 1.405 43.484 42.059 0.032 0.000 1.217 3 L HN 0.052 nan 8.230 nan 0.000 0.420 4 R N 3.684 124.239 120.500 0.093 0.000 2.267 4 R HA 0.187 4.527 4.340 -0.000 0.000 0.319 4 R C -1.643 174.721 176.300 0.106 0.000 1.067 4 R CA -1.594 54.585 56.100 0.132 0.000 0.936 4 R CB 0.724 31.174 30.300 0.250 0.000 1.006 4 R HN 0.300 nan 8.270 nan 0.000 0.452 5 P HA -0.199 nan 4.420 nan 0.000 0.216 5 P C 0.656 177.927 177.300 -0.048 0.000 1.154 5 P CA 1.404 64.509 63.100 0.008 0.000 0.865 5 P CB 0.212 31.914 31.700 0.003 0.000 0.789 6 L N -4.208 116.959 121.223 -0.092 0.000 2.591 6 L HA 0.076 4.416 4.340 -0.000 0.000 0.228 6 L C 1.264 177.701 176.870 -0.722 0.000 1.133 6 L CA 0.503 55.122 54.840 -0.370 0.000 0.880 6 L CB -0.225 41.568 42.059 -0.444 0.000 1.033 6 L HN -0.027 nan 8.230 nan 0.000 0.450 7 F N -0.862 119.088 119.950 -0.000 0.000 2.009 7 F HA 0.125 4.652 4.527 -0.000 0.000 0.228 7 F C 2.152 177.952 175.800 -0.000 0.000 1.168 7 F CA -0.268 57.732 58.000 -0.000 0.000 1.286 7 F CB -0.312 38.688 39.000 -0.000 0.000 1.725 7 F HN -0.299 nan 8.300 nan 0.000 0.418 8 E N 1.189 121.519 120.200 0.217 0.000 2.070 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 8 E C 1.723 178.360 176.600 0.062 0.000 1.004 8 E CA 1.641 58.107 56.400 0.111 0.000 0.805 8 E CB -0.326 29.425 29.700 0.084 0.000 0.744 8 E HN 0.263 nan 8.360 nan 0.000 0.451 9 K N 0.222 120.651 120.400 0.048 0.000 2.360 9 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 9 K C 1.118 177.717 176.600 -0.000 0.000 1.046 9 K CA 0.868 57.166 56.287 0.018 0.000 0.945 9 K CB 0.043 32.550 32.500 0.010 0.000 0.750 9 K HN 0.032 nan 8.250 nan 0.000 0.464 10 K N 0.168 120.561 120.400 -0.011 0.000 2.414 10 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 10 K C 0.118 176.711 176.600 -0.011 0.000 1.026 10 K CA -0.032 56.236 56.287 -0.032 0.000 1.108 10 K CB 0.891 33.340 32.500 -0.085 0.000 0.855 10 K HN -0.090 nan 8.250 nan 0.000 0.517 11 S N 0.998 116.708 115.700 0.016 0.000 3.587 11 S HA -0.158 4.312 4.470 -0.000 0.000 0.337 11 S C -0.169 174.456 174.600 0.042 0.000 1.119 11 S CA 0.376 58.594 58.200 0.029 0.000 0.976 11 S CB -1.256 61.953 63.200 0.016 0.000 0.922 11 S HN 0.293 nan 8.310 nan 0.000 0.503 12 L N 0.974 122.236 121.223 0.065 0.000 2.334 12 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 12 L C 0.754 177.778 176.870 0.256 0.000 1.013 12 L CA -0.867 54.037 54.840 0.107 0.000 0.816 12 L CB 1.554 43.620 42.059 0.012 0.000 1.278 12 L HN 0.305 nan 8.230 nan 0.000 0.431 13 E N 0.592 120.929 120.200 0.229 0.000 2.754 13 E HA 0.614 4.964 4.350 -0.000 0.000 0.224 13 E C 0.191 176.909 176.600 0.197 0.000 0.851 13 E CA -0.418 56.094 56.400 0.186 0.000 1.047 13 E CB 1.447 31.193 29.700 0.077 0.000 1.584 13 E HN 0.738 nan 8.360 nan 0.000 0.429 14 G N -0.345 108.454 108.800 -0.003 0.000 4.260 14 G HA2 0.081 4.041 3.960 -0.000 0.000 0.204 14 G HA3 0.081 4.041 3.960 -0.000 0.000 0.204 14 G C -0.353 174.546 174.900 -0.002 0.000 0.952 14 G CA -0.484 44.614 45.100 -0.003 0.000 0.815 14 G HN 0.196 nan 8.290 nan 0.000 0.465 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535