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 2r7g_1_D DATA FIRST_RESID 40 DATA SEQUENCE PPTLHELYDL 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.313 177.300 0.022 0.000 1.155 40 P CA 0.000 63.110 63.100 0.016 0.000 0.800 40 P CB 0.000 31.711 31.700 0.019 0.000 0.726 41 P HA 0.304 nan 4.420 nan 0.000 0.272 41 P C -0.053 177.277 177.300 0.050 0.000 1.230 41 P CA 0.009 63.127 63.100 0.030 0.000 0.788 41 P CB 0.416 32.128 31.700 0.021 0.000 0.949 42 T N -0.870 113.722 114.554 0.064 0.000 2.900 42 T HA 0.061 4.411 4.350 -0.001 0.000 0.307 42 T C 1.409 176.194 174.700 0.142 0.000 1.065 42 T CA -0.628 61.533 62.100 0.102 0.000 1.105 42 T CB 0.261 69.196 68.868 0.112 0.000 0.979 42 T HN 0.105 nan 8.240 nan 0.000 0.544 43 L N 1.234 122.562 121.223 0.175 0.000 2.079 43 L HA 0.001 4.340 4.340 -0.001 0.000 0.210 43 L C 2.573 179.580 176.870 0.229 0.000 1.081 43 L CA 1.759 56.729 54.840 0.217 0.000 0.752 43 L CB -1.562 40.579 42.059 0.137 0.000 0.896 43 L HN 0.808 nan 8.230 nan 0.000 0.433 44 H N -0.403 118.733 119.070 0.110 0.000 2.352 44 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 44 H C 2.239 177.620 175.328 0.088 0.000 1.097 44 H CA 1.712 57.817 56.048 0.095 0.000 1.311 44 H CB -0.021 29.773 29.762 0.052 0.000 1.377 44 H HN 0.438 nan 8.280 nan 0.000 0.504 45 E N 0.069 120.375 120.200 0.177 0.000 2.047 45 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 45 E C 2.090 178.707 176.600 0.028 0.000 0.987 45 E CA 0.907 57.359 56.400 0.086 0.000 0.799 45 E CB -0.105 29.630 29.700 0.058 0.000 0.752 45 E HN 0.376 nan 8.360 nan 0.000 0.449 46 L N -0.372 120.861 121.223 0.017 0.000 2.191 46 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 46 L C 1.215 177.836 176.870 -0.414 0.000 1.103 46 L CA 0.994 55.736 54.840 -0.163 0.000 0.769 46 L CB -0.006 41.974 42.059 -0.133 0.000 0.908 46 L HN 0.191 nan 8.230 nan 0.000 0.438 47 Y N -1.653 118.637 120.300 -0.018 0.000 2.612 47 Y HA 0.114 4.664 4.550 -0.000 0.000 0.250 47 Y C 0.058 175.941 175.900 -0.028 0.000 1.175 47 Y CA -0.972 57.108 58.100 -0.034 0.000 1.205 47 Y CB 0.190 38.610 38.460 -0.067 0.000 1.201 47 Y HN 0.039 nan 8.280 nan 0.000 0.532 48 D N 0.817 121.251 120.400 0.056 0.000 2.689 48 D HA -0.194 4.446 4.640 -0.001 0.000 0.237 48 D C -0.462 175.878 176.300 0.067 0.000 1.148 48 D CA 0.904 54.933 54.000 0.048 0.000 0.656 48 D CB -1.263 39.551 40.800 0.023 0.000 1.050 48 D HN 0.341 nan 8.370 nan 0.000 0.426 49 L N 0.000 121.276 121.223 0.088 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 49 L CA 0.000 54.891 54.840 0.086 0.000 0.813 49 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502