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 1b5g_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.011 109.820 108.800 0.015 0.000 2.200 2 G HA2 -0.232 3.730 3.960 0.004 0.000 0.268 2 G HA3 -0.232 3.730 3.960 0.004 0.000 0.268 2 G C -0.220 174.695 174.900 0.024 0.000 0.986 2 G CA 1.022 46.132 45.100 0.016 0.000 0.677 2 G HN 1.358 nan 8.290 nan 0.000 0.532 3 L N 0.411 121.652 121.223 0.030 0.000 2.276 3 L HA 0.458 4.801 4.340 0.004 0.000 0.286 3 L C 0.866 177.770 176.870 0.056 0.000 1.024 3 L CA -0.917 53.948 54.840 0.041 0.000 0.826 3 L CB 1.261 43.339 42.059 0.032 0.000 1.211 3 L HN 0.054 nan 8.230 nan 0.000 0.422 4 R N 4.055 124.608 120.500 0.089 0.000 2.370 4 R HA 0.126 4.468 4.340 0.004 0.000 0.309 4 R C -1.501 174.859 176.300 0.099 0.000 1.059 4 R CA -1.541 54.636 56.100 0.128 0.000 0.981 4 R CB 0.624 31.076 30.300 0.253 0.000 0.972 4 R HN 0.332 nan 8.270 nan 0.000 0.437 5 P HA -0.174 nan 4.420 nan 0.000 0.217 5 P C 0.526 177.801 177.300 -0.041 0.000 1.148 5 P CA 1.072 64.178 63.100 0.009 0.000 0.828 5 P CB 0.267 31.969 31.700 0.004 0.000 0.783 6 L N -3.735 117.435 121.223 -0.087 0.000 2.667 6 L HA 0.262 4.604 4.340 0.004 0.000 0.232 6 L C 0.967 177.383 176.870 -0.757 0.000 1.138 6 L CA 0.794 55.410 54.840 -0.373 0.000 0.921 6 L CB -0.661 41.151 42.059 -0.412 0.000 1.180 6 L HN -0.127 nan 8.230 nan 0.000 0.487 7 F N -1.796 118.154 119.950 -0.000 0.000 1.901 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.224 7 F C 2.021 177.821 175.800 -0.000 0.000 1.236 7 F CA -0.256 57.744 58.000 -0.000 0.000 1.304 7 F CB -0.188 38.812 39.000 -0.000 0.000 1.866 7 F HN -0.247 nan 8.300 nan 0.000 0.262 8 E N 1.320 121.648 120.200 0.214 0.000 2.048 8 E HA -0.186 4.166 4.350 0.004 0.000 0.202 8 E C 1.774 178.409 176.600 0.058 0.000 1.021 8 E CA 1.723 58.189 56.400 0.109 0.000 0.825 8 E CB -0.267 29.483 29.700 0.085 0.000 0.756 8 E HN 0.105 nan 8.360 nan 0.000 0.454 9 K N 0.414 120.839 120.400 0.041 0.000 2.360 9 K HA -0.108 4.214 4.320 0.004 0.000 0.201 9 K C 1.284 177.883 176.600 -0.003 0.000 1.046 9 K CA 1.013 57.309 56.287 0.015 0.000 0.940 9 K CB -0.002 32.502 32.500 0.006 0.000 0.748 9 K HN 0.125 nan 8.250 nan 0.000 0.465 10 K N -0.029 120.364 120.400 -0.013 0.000 2.402 10 K HA 0.059 4.382 4.320 0.004 0.000 0.204 10 K C 0.118 176.712 176.600 -0.009 0.000 1.056 10 K CA 0.068 56.338 56.287 -0.029 0.000 1.069 10 K CB 0.697 33.153 32.500 -0.074 0.000 0.888 10 K HN -0.007 nan 8.250 nan 0.000 0.546 11 S N 1.098 116.807 115.700 0.015 0.000 3.682 11 S HA -0.150 4.322 4.470 0.004 0.000 0.354 11 S C -0.246 174.379 174.600 0.042 0.000 1.034 11 S CA 0.259 58.478 58.200 0.031 0.000 1.084 11 S CB -1.535 61.676 63.200 0.020 0.000 0.903 11 S HN 0.245 nan 8.310 nan 0.000 0.470 12 L N 1.006 122.266 121.223 0.061 0.000 2.331 12 L HA 0.657 4.999 4.340 0.004 0.000 0.275 12 L C 0.893 177.904 176.870 0.235 0.000 1.022 12 L CA -0.945 53.951 54.840 0.093 0.000 0.812 12 L CB 1.441 43.504 42.059 0.006 0.000 1.257 12 L HN 0.358 nan 8.230 nan 0.000 0.435 13 E N 0.201 120.528 120.200 0.212 0.000 2.950 13 E HA 0.243 4.595 4.350 0.004 0.000 0.234 13 E C -1.087 175.637 176.600 0.208 0.000 0.936 13 E CA -0.861 55.652 56.400 0.187 0.000 1.114 13 E CB 0.842 30.592 29.700 0.082 0.000 1.555 13 E HN 0.474 nan 8.360 nan 0.000 0.488 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.642 4.640 0.004 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683