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 2od3_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 0.000 174.999 174.990 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 1.169 109.979 108.800 0.016 0.000 2.189 2 G HA2 -0.202 3.758 3.960 0.001 0.000 0.267 2 G HA3 -0.202 3.758 3.960 0.001 0.000 0.267 2 G C -0.292 174.623 174.900 0.026 0.000 0.975 2 G CA 0.738 45.849 45.100 0.018 0.000 0.644 2 G HN 1.414 nan 8.290 nan 0.000 0.537 3 L N 1.080 122.322 121.223 0.031 0.000 2.295 3 L HA 0.471 4.811 4.340 0.001 0.000 0.281 3 L C 0.797 177.700 176.870 0.055 0.000 1.018 3 L CA -0.921 53.944 54.840 0.042 0.000 0.841 3 L CB 1.163 43.240 42.059 0.031 0.000 1.218 3 L HN 0.085 nan 8.230 nan 0.000 0.424 4 R N 3.629 124.182 120.500 0.089 0.000 2.401 4 R HA 0.131 4.472 4.340 0.001 0.000 0.299 4 R C -1.599 174.754 176.300 0.088 0.000 1.064 4 R CA -1.533 54.639 56.100 0.119 0.000 1.000 4 R CB 0.534 30.972 30.300 0.231 0.000 0.973 4 R HN 0.292 nan 8.270 nan 0.000 0.438 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.651 177.913 177.300 -0.064 0.000 1.153 5 P CA 1.411 64.509 63.100 -0.003 0.000 0.858 5 P CB 0.204 31.901 31.700 -0.004 0.000 0.789 6 L N -4.185 116.970 121.223 -0.113 0.000 2.591 6 L HA 0.096 4.437 4.340 0.001 0.000 0.228 6 L C 1.256 177.660 176.870 -0.776 0.000 1.133 6 L CA 0.430 55.036 54.840 -0.390 0.000 0.880 6 L CB -0.225 41.567 42.059 -0.446 0.000 1.033 6 L HN -0.034 nan 8.230 nan 0.000 0.450 7 F N -0.681 119.269 119.950 -0.000 0.000 2.009 7 F HA 0.126 4.653 4.527 -0.000 0.000 0.228 7 F C 2.174 177.974 175.800 -0.000 0.000 1.168 7 F CA -0.212 57.788 58.000 -0.000 0.000 1.286 7 F CB -0.290 38.710 39.000 -0.000 0.000 1.725 7 F HN -0.286 nan 8.300 nan 0.000 0.418 8 E N 1.032 121.353 120.200 0.202 0.000 2.085 8 E HA -0.153 4.197 4.350 0.001 0.000 0.194 8 E C 1.789 178.421 176.600 0.053 0.000 0.994 8 E CA 1.301 57.764 56.400 0.104 0.000 0.801 8 E CB -0.216 29.534 29.700 0.083 0.000 0.743 8 E HN 0.131 nan 8.360 nan 0.000 0.453 9 K N 0.429 120.850 120.400 0.036 0.000 2.283 9 K HA -0.069 4.252 4.320 0.001 0.000 0.202 9 K C 1.035 177.630 176.600 -0.008 0.000 1.048 9 K CA 0.905 57.198 56.287 0.010 0.000 0.948 9 K CB 0.065 32.566 32.500 0.001 0.000 0.742 9 K HN 0.131 nan 8.250 nan 0.000 0.458 10 K N 0.213 120.599 120.400 -0.023 0.000 2.414 10 K HA 0.140 4.460 4.320 0.001 0.000 0.204 10 K C -0.234 176.355 176.600 -0.018 0.000 1.026 10 K CA -0.061 56.202 56.287 -0.039 0.000 1.108 10 K CB 0.717 33.164 32.500 -0.087 0.000 0.855 10 K HN -0.146 nan 8.250 nan 0.000 0.517 11 S N 1.197 116.902 115.700 0.009 0.000 3.631 11 S HA -0.144 4.326 4.470 0.001 0.000 0.366 11 S C -0.532 174.090 174.600 0.038 0.000 0.993 11 S CA 0.414 58.629 58.200 0.026 0.000 1.167 11 S CB -0.825 62.384 63.200 0.015 0.000 0.909 11 S HN 0.184 nan 8.310 nan 0.000 0.478 12 L N 1.006 122.267 121.223 0.063 0.000 2.346 12 L HA 0.633 4.973 4.340 0.001 0.000 0.276 12 L C 0.459 177.481 176.870 0.253 0.000 1.006 12 L CA -0.297 54.606 54.840 0.104 0.000 0.817 12 L CB 1.611 43.674 42.059 0.006 0.000 1.272 12 L HN 0.428 nan 8.230 nan 0.000 0.421 13 E N 0.882 121.208 120.200 0.210 0.000 3.099 13 E HA 0.377 4.728 4.350 0.001 0.000 0.259 13 E C -0.801 175.913 176.600 0.190 0.000 1.274 13 E CA -0.217 56.284 56.400 0.168 0.000 1.111 13 E CB 0.827 30.573 29.700 0.077 0.000 1.327 13 E HN 0.788 nan 8.360 nan 0.000 0.652 14 D N 0.000 120.398 120.400 -0.004 0.000 6.856 14 D HA 0.000 4.640 4.640 0.001 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.004 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