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 1rd3_1_C 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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 0.586 109.395 108.800 0.015 0.000 2.186 2 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.266 2 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.266 2 G C -0.321 174.593 174.900 0.023 0.000 0.982 2 G CA 0.883 45.992 45.100 0.015 0.000 0.670 2 G HN 1.347 nan 8.290 nan 0.000 0.533 3 L N 0.509 121.750 121.223 0.030 0.000 2.316 3 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 3 L C 0.695 177.601 176.870 0.060 0.000 1.006 3 L CA -0.920 53.945 54.840 0.042 0.000 0.836 3 L CB 1.406 43.484 42.059 0.033 0.000 1.221 3 L HN 0.067 nan 8.230 nan 0.000 0.418 4 R N 3.908 124.466 120.500 0.097 0.000 2.267 4 R HA 0.170 4.510 4.340 -0.000 0.000 0.319 4 R C -1.652 174.717 176.300 0.115 0.000 1.067 4 R CA -1.586 54.601 56.100 0.144 0.000 0.936 4 R CB 0.789 31.255 30.300 0.277 0.000 1.006 4 R HN 0.308 nan 8.270 nan 0.000 0.452 5 P HA -0.199 nan 4.420 nan 0.000 0.215 5 P C 0.654 177.917 177.300 -0.062 0.000 1.157 5 P CA 1.405 64.507 63.100 0.003 0.000 0.874 5 P CB 0.193 31.891 31.700 -0.003 0.000 0.790 6 L N -3.747 117.394 121.223 -0.137 0.000 2.627 6 L HA 0.066 4.406 4.340 -0.000 0.000 0.233 6 L C 1.119 177.495 176.870 -0.824 0.000 1.144 6 L CA 0.535 55.114 54.840 -0.434 0.000 0.892 6 L CB -0.376 41.365 42.059 -0.530 0.000 1.039 6 L HN -0.013 nan 8.230 nan 0.000 0.442 7 F N -0.952 118.998 119.950 -0.000 0.000 1.939 7 F HA 0.122 4.649 4.527 -0.000 0.000 0.225 7 F C 2.133 177.933 175.800 -0.000 0.000 1.213 7 F CA -0.276 57.724 58.000 -0.000 0.000 1.303 7 F CB -0.223 38.777 39.000 -0.000 0.000 1.808 7 F HN -0.293 nan 8.300 nan 0.000 0.329 8 E N 0.954 121.286 120.200 0.220 0.000 2.118 8 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 8 E C 1.784 178.422 176.600 0.063 0.000 0.992 8 E CA 1.199 57.667 56.400 0.113 0.000 0.804 8 E CB -0.118 29.634 29.700 0.087 0.000 0.741 8 E HN 0.097 nan 8.360 nan 0.000 0.458 9 K N 0.369 120.798 120.400 0.047 0.000 2.288 9 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 9 K C 1.028 177.628 176.600 -0.000 0.000 1.048 9 K CA 0.787 57.084 56.287 0.017 0.000 0.956 9 K CB 0.198 32.702 32.500 0.007 0.000 0.746 9 K HN 0.111 nan 8.250 nan 0.000 0.461 10 K N 0.426 120.819 120.400 -0.012 0.000 2.399 10 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 10 K C -0.192 176.404 176.600 -0.006 0.000 1.023 10 K CA -0.075 56.195 56.287 -0.029 0.000 1.127 10 K CB 0.633 33.086 32.500 -0.078 0.000 0.856 10 K HN -0.131 nan 8.250 nan 0.000 0.514 11 S N 1.169 116.881 115.700 0.021 0.000 3.682 11 S HA -0.145 4.325 4.470 -0.000 0.000 0.354 11 S C -0.127 174.502 174.600 0.048 0.000 1.034 11 S CA 0.553 58.773 58.200 0.034 0.000 1.084 11 S CB -1.414 61.798 63.200 0.019 0.000 0.903 11 S HN 0.339 nan 8.310 nan 0.000 0.470 12 L N 0.360 121.631 121.223 0.080 0.000 2.342 12 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 12 L C 0.788 177.813 176.870 0.259 0.000 1.008 12 L CA -0.821 54.094 54.840 0.125 0.000 0.818 12 L CB 1.584 43.677 42.059 0.058 0.000 1.296 12 L HN 0.222 nan 8.230 nan 0.000 0.427 13 E N 0.177 120.509 120.200 0.220 0.000 2.819 13 E HA 0.253 4.603 4.350 -0.000 0.000 0.241 13 E C -0.951 175.750 176.600 0.168 0.000 0.987 13 E CA -1.016 55.480 56.400 0.160 0.000 1.024 13 E CB 0.679 30.417 29.700 0.063 0.000 1.448 13 E HN 0.476 nan 8.360 nan 0.000 0.484 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