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 2gp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 1.055 109.863 108.800 0.014 0.000 2.189 2 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 2 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 2 G C -0.271 174.643 174.900 0.023 0.000 0.975 2 G CA 0.768 45.876 45.100 0.014 0.000 0.644 2 G HN 1.369 nan 8.290 nan 0.000 0.537 3 L N 0.985 122.225 121.223 0.029 0.000 2.295 3 L HA 0.466 4.806 4.340 0.000 0.000 0.281 3 L C 0.790 177.694 176.870 0.057 0.000 1.018 3 L CA -0.903 53.961 54.840 0.041 0.000 0.841 3 L CB 1.200 43.278 42.059 0.032 0.000 1.218 3 L HN 0.085 nan 8.230 nan 0.000 0.424 4 R N 3.872 124.427 120.500 0.091 0.000 2.347 4 R HA 0.135 4.475 4.340 0.000 0.000 0.304 4 R C -1.581 174.785 176.300 0.110 0.000 1.072 4 R CA -1.530 54.649 56.100 0.131 0.000 0.980 4 R CB 0.603 31.048 30.300 0.242 0.000 0.986 4 R HN 0.307 nan 8.270 nan 0.000 0.448 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 0.578 177.854 177.300 -0.040 0.000 1.153 5 P CA 1.373 64.481 63.100 0.014 0.000 0.858 5 P CB 0.221 31.926 31.700 0.008 0.000 0.789 6 L N -4.026 117.150 121.223 -0.079 0.000 2.592 6 L HA 0.137 4.477 4.340 0.000 0.000 0.227 6 L C 1.047 177.485 176.870 -0.720 0.000 1.127 6 L CA 0.325 54.953 54.840 -0.353 0.000 0.884 6 L CB -0.193 41.613 42.059 -0.421 0.000 1.065 6 L HN -0.024 nan 8.230 nan 0.000 0.457 7 F N -0.891 119.059 119.950 -0.000 0.000 1.948 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.221 7 F C 2.073 177.873 175.800 -0.000 0.000 1.234 7 F CA -0.308 57.692 58.000 -0.000 0.000 1.301 7 F CB -0.207 38.793 39.000 -0.000 0.000 1.848 7 F HN -0.300 nan 8.300 nan 0.000 0.260 8 E N 1.016 121.347 120.200 0.218 0.000 2.097 8 E HA -0.173 4.177 4.350 0.000 0.000 0.196 8 E C 1.786 178.423 176.600 0.062 0.000 1.000 8 E CA 1.360 57.826 56.400 0.110 0.000 0.804 8 E CB -0.165 29.585 29.700 0.083 0.000 0.740 8 E HN 0.070 nan 8.360 nan 0.000 0.454 9 K N 0.360 120.790 120.400 0.049 0.000 2.283 9 K HA -0.039 4.281 4.320 0.000 0.000 0.202 9 K C 1.013 177.612 176.600 -0.001 0.000 1.048 9 K CA 0.903 57.201 56.287 0.018 0.000 0.948 9 K CB 0.112 32.618 32.500 0.010 0.000 0.742 9 K HN 0.121 nan 8.250 nan 0.000 0.458 10 K N 0.248 120.640 120.400 -0.013 0.000 2.440 10 K HA 0.141 4.461 4.320 0.000 0.000 0.206 10 K C -0.247 176.346 176.600 -0.012 0.000 1.025 10 K CA -0.050 56.218 56.287 -0.033 0.000 1.135 10 K CB 0.588 33.038 32.500 -0.085 0.000 0.856 10 K HN -0.139 nan 8.250 nan 0.000 0.502 11 S N 1.076 116.786 115.700 0.016 0.000 3.581 11 S HA -0.159 4.311 4.470 0.000 0.000 0.354 11 S C -0.236 174.389 174.600 0.041 0.000 1.059 11 S CA 0.584 58.801 58.200 0.029 0.000 1.060 11 S CB -1.318 61.892 63.200 0.016 0.000 0.908 11 S HN 0.342 nan 8.310 nan 0.000 0.475 12 L N 0.839 122.103 121.223 0.068 0.000 2.365 12 L HA 0.582 4.922 4.340 0.000 0.000 0.273 12 L C 0.610 177.641 176.870 0.268 0.000 1.000 12 L CA -0.675 54.230 54.840 0.108 0.000 0.819 12 L CB 1.548 43.612 42.059 0.007 0.000 1.284 12 L HN 0.434 nan 8.230 nan 0.000 0.418 13 E N 1.804 122.140 120.200 0.227 0.000 2.664 13 E HA 0.894 5.244 4.350 0.000 0.000 0.245 13 E C -0.369 176.347 176.600 0.193 0.000 1.016 13 E CA -0.745 55.767 56.400 0.186 0.000 0.963 13 E CB 2.216 31.960 29.700 0.074 0.000 1.360 13 E HN 0.601 nan 8.360 nan 0.000 0.472 14 G N 0.000 108.799 108.800 -0.001 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 -0.001 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925