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 1sfq_1_A 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 0.013 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 1.228 110.037 108.800 0.014 0.000 2.175 2 G HA2 -0.207 3.753 3.960 0.000 0.000 0.265 2 G HA3 -0.207 3.753 3.960 0.000 0.000 0.265 2 G C -0.325 174.589 174.900 0.022 0.000 0.979 2 G CA 0.820 45.929 45.100 0.014 0.000 0.663 2 G HN 1.411 nan 8.290 nan 0.000 0.533 3 L N 0.734 121.975 121.223 0.029 0.000 2.295 3 L HA 0.487 4.827 4.340 0.000 0.000 0.281 3 L C 0.800 177.704 176.870 0.057 0.000 1.018 3 L CA -0.937 53.928 54.840 0.041 0.000 0.841 3 L CB 1.274 43.353 42.059 0.032 0.000 1.218 3 L HN 0.072 nan 8.230 nan 0.000 0.424 4 R N 3.702 124.256 120.500 0.090 0.000 2.347 4 R HA 0.144 4.484 4.340 0.000 0.000 0.304 4 R C -1.606 174.758 176.300 0.108 0.000 1.072 4 R CA -1.540 54.637 56.100 0.128 0.000 0.980 4 R CB 0.569 31.008 30.300 0.232 0.000 0.986 4 R HN 0.297 nan 8.270 nan 0.000 0.448 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.602 177.884 177.300 -0.029 0.000 1.150 5 P CA 1.406 64.517 63.100 0.019 0.000 0.843 5 P CB 0.218 31.926 31.700 0.013 0.000 0.787 6 L N -4.359 116.832 121.223 -0.054 0.000 2.592 6 L HA 0.128 4.468 4.340 0.000 0.000 0.227 6 L C 1.240 177.721 176.870 -0.649 0.000 1.127 6 L CA 0.375 55.029 54.840 -0.310 0.000 0.884 6 L CB -0.184 41.657 42.059 -0.363 0.000 1.065 6 L HN -0.034 nan 8.230 nan 0.000 0.457 7 F N -0.702 119.248 119.950 -0.000 0.000 2.009 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.228 7 F C 2.170 177.970 175.800 -0.000 0.000 1.168 7 F CA -0.216 57.784 58.000 -0.000 0.000 1.286 7 F CB -0.214 38.786 39.000 -0.000 0.000 1.725 7 F HN -0.289 nan 8.300 nan 0.000 0.418 8 E N 1.092 121.419 120.200 0.211 0.000 2.058 8 E HA -0.162 4.188 4.350 0.000 0.000 0.194 8 E C 1.829 178.464 176.600 0.058 0.000 0.997 8 E CA 1.366 57.831 56.400 0.107 0.000 0.801 8 E CB -0.223 29.526 29.700 0.082 0.000 0.746 8 E HN 0.078 nan 8.360 nan 0.000 0.450 9 K N 0.532 120.959 120.400 0.045 0.000 2.281 9 K HA -0.105 4.215 4.320 0.000 0.000 0.203 9 K C 1.140 177.740 176.600 -0.001 0.000 1.046 9 K CA 1.031 57.328 56.287 0.017 0.000 0.938 9 K CB -0.021 32.484 32.500 0.009 0.000 0.737 9 K HN 0.140 nan 8.250 nan 0.000 0.458 10 K N 0.249 120.641 120.400 -0.014 0.000 2.399 10 K HA 0.136 4.456 4.320 0.000 0.000 0.204 10 K C -0.183 176.408 176.600 -0.015 0.000 1.023 10 K CA -0.049 56.217 56.287 -0.034 0.000 1.127 10 K CB 0.563 33.013 32.500 -0.085 0.000 0.856 10 K HN -0.117 nan 8.250 nan 0.000 0.514 11 S N 0.977 116.684 115.700 0.012 0.000 3.581 11 S HA -0.149 4.321 4.470 0.000 0.000 0.354 11 S C -0.459 174.161 174.600 0.033 0.000 1.059 11 S CA 0.511 58.726 58.200 0.024 0.000 1.060 11 S CB -0.840 62.368 63.200 0.013 0.000 0.908 11 S HN 0.167 nan 8.310 nan 0.000 0.475 12 L N 1.127 122.381 121.223 0.052 0.000 2.346 12 L HA 0.589 4.929 4.340 0.000 0.000 0.276 12 L C 0.764 177.767 176.870 0.222 0.000 1.006 12 L CA -0.192 54.698 54.840 0.083 0.000 0.817 12 L CB 1.310 43.361 42.059 -0.013 0.000 1.272 12 L HN 0.206 nan 8.230 nan 0.000 0.421 13 E N 1.319 121.633 120.200 0.190 0.000 3.466 13 E HA 0.518 4.868 4.350 0.000 0.000 0.265 13 E C -0.980 175.761 176.600 0.235 0.000 1.291 13 E CA -0.601 55.905 56.400 0.176 0.000 1.226 13 E CB 0.637 30.386 29.700 0.081 0.000 1.404 13 E HN 0.589 nan 8.360 nan 0.000 0.697 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683