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 1lhg_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 174.999 174.990 0.016 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.190 110.001 108.800 0.017 0.000 2.187 2 G HA2 -0.216 3.747 3.960 0.004 0.000 0.261 2 G HA3 -0.216 3.747 3.960 0.004 0.000 0.261 2 G C -0.302 174.614 174.900 0.027 0.000 1.000 2 G CA 0.779 45.890 45.100 0.018 0.000 0.718 2 G HN 1.392 nan 8.290 nan 0.000 0.519 3 L N 0.853 122.096 121.223 0.034 0.000 2.337 3 L HA 0.410 4.753 4.340 0.004 0.000 0.269 3 L C 0.848 177.755 176.870 0.062 0.000 1.018 3 L CA -0.939 53.928 54.840 0.046 0.000 0.876 3 L CB 0.930 43.011 42.059 0.037 0.000 1.236 3 L HN 0.126 nan 8.230 nan 0.000 0.436 4 R N 3.212 123.768 120.500 0.093 0.000 2.489 4 R HA 0.079 4.422 4.340 0.004 0.000 0.287 4 R C -1.579 174.796 176.300 0.125 0.000 1.053 4 R CA -1.432 54.749 56.100 0.136 0.000 1.036 4 R CB 0.285 30.726 30.300 0.235 0.000 0.966 4 R HN 0.252 nan 8.270 nan 0.000 0.432 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.779 178.081 177.300 0.003 0.000 1.153 5 P CA 1.397 64.519 63.100 0.038 0.000 0.858 5 P CB 0.197 31.912 31.700 0.025 0.000 0.789 6 L N -4.046 117.170 121.223 -0.011 0.000 2.558 6 L HA 0.058 4.401 4.340 0.004 0.000 0.225 6 L C 1.294 177.871 176.870 -0.488 0.000 1.128 6 L CA 0.541 55.227 54.840 -0.257 0.000 0.868 6 L CB -0.154 41.694 42.059 -0.351 0.000 1.006 6 L HN -0.040 nan 8.230 nan 0.000 0.454 7 F N -1.037 118.916 119.950 0.004 0.000 2.083 7 F HA 0.140 4.667 4.527 0.001 0.000 0.225 7 F C 2.157 177.960 175.800 0.005 0.000 1.146 7 F CA -0.386 57.617 58.000 0.004 0.000 1.267 7 F CB -0.601 38.402 39.000 0.005 0.000 1.684 7 F HN -0.327 nan 8.300 nan 0.000 0.436 8 E N 1.225 121.565 120.200 0.233 0.000 2.136 8 E HA -0.201 4.151 4.350 0.004 0.000 0.202 8 E C 1.772 178.417 176.600 0.076 0.000 1.019 8 E CA 1.655 58.128 56.400 0.121 0.000 0.819 8 E CB -0.301 29.453 29.700 0.091 0.000 0.739 8 E HN 0.156 nan 8.360 nan 0.000 0.458 9 K N 0.265 120.704 120.400 0.065 0.000 2.360 9 K HA -0.072 4.250 4.320 0.004 0.000 0.201 9 K C 1.235 177.845 176.600 0.016 0.000 1.046 9 K CA 0.899 57.206 56.287 0.034 0.000 0.945 9 K CB 0.095 32.611 32.500 0.026 0.000 0.750 9 K HN 0.154 nan 8.250 nan 0.000 0.464 10 K N -0.332 120.075 120.400 0.013 0.000 2.402 10 K HA 0.074 4.396 4.320 0.004 0.000 0.204 10 K C 0.178 176.782 176.600 0.008 0.000 1.056 10 K CA -0.015 56.268 56.287 -0.008 0.000 1.069 10 K CB 0.780 33.251 32.500 -0.050 0.000 0.888 10 K HN -0.092 nan 8.250 nan 0.000 0.546 11 S N 1.035 116.755 115.700 0.034 0.000 3.672 11 S HA -0.133 4.339 4.470 0.004 0.000 0.319 11 S C -0.238 174.395 174.600 0.054 0.000 1.151 11 S CA 0.237 58.463 58.200 0.043 0.000 0.911 11 S CB -1.328 61.888 63.200 0.027 0.000 0.939 11 S HN 0.267 nan 8.310 nan 0.000 0.524 12 L N 1.365 122.637 121.223 0.081 0.000 2.307 12 L HA 0.579 4.921 4.340 0.004 0.000 0.284 12 L C 0.727 177.755 176.870 0.263 0.000 1.023 12 L CA -0.671 54.238 54.840 0.115 0.000 0.810 12 L CB 1.501 43.569 42.059 0.014 0.000 1.231 12 L HN 0.337 nan 8.230 nan 0.000 0.423 13 E N 1.859 122.186 120.200 0.212 0.000 2.446 13 E HA 0.612 4.965 4.350 0.004 0.000 0.251 13 E C -1.553 175.169 176.600 0.203 0.000 1.087 13 E CA -0.603 55.900 56.400 0.172 0.000 0.937 13 E CB 1.410 31.153 29.700 0.072 0.000 1.254 13 E HN 0.296 nan 8.360 nan 0.000 0.479 14 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758