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 1rkh_1_C DATA FIRST_RESID 625 DATA SEQUENCE KNHPMLMNLL K 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 625 K HA 0.000 nan 4.320 nan 0.000 0.191 625 K C 0.000 176.418 176.600 -0.303 0.000 0.988 625 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 625 K CB 0.000 32.526 32.500 0.043 0.000 1.064 626 N N 0.645 119.218 118.700 -0.212 0.000 2.483 626 N HA -0.039 4.701 4.740 -0.000 0.000 0.280 626 N C -0.437 174.816 175.510 -0.428 0.000 1.315 626 N CA 1.217 54.136 53.050 -0.218 0.000 0.637 626 N CB -2.342 nan 38.487 nan 0.000 0.893 626 N HN 1.505 nan 8.380 nan 0.000 0.535 627 H N 0.416 119.486 119.070 -0.000 0.000 2.439 627 H HA 0.351 4.907 4.556 -0.000 0.000 0.230 627 H C -1.581 173.747 175.328 -0.000 0.000 1.420 627 H CA -0.765 55.283 56.048 -0.000 0.000 1.305 627 H CB 1.259 31.021 29.762 -0.000 0.000 1.667 627 H HN 0.546 nan 8.280 nan 0.000 0.515 628 P HA -0.186 nan 4.420 nan 0.000 0.217 628 P C 1.390 178.715 177.300 0.042 0.000 1.150 628 P CA 1.275 64.399 63.100 0.040 0.000 0.832 628 P CB 0.510 32.217 31.700 0.012 0.000 0.787 629 M N -1.416 118.212 119.600 0.047 0.000 2.123 629 M HA -0.090 4.389 4.480 -0.000 0.000 0.263 629 M C 2.164 178.488 176.300 0.039 0.000 1.069 629 M CA 1.192 56.514 55.300 0.037 0.000 1.133 629 M CB -0.828 31.791 32.600 0.033 0.000 1.356 629 M HN -0.106 nan 8.290 nan 0.000 0.415 630 L N 0.534 121.792 121.223 0.057 0.000 1.989 630 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 630 L C 2.324 179.210 176.870 0.027 0.000 1.071 630 L CA 2.003 56.864 54.840 0.035 0.000 0.749 630 L CB -0.836 41.238 42.059 0.026 0.000 0.890 630 L HN 0.298 nan 8.230 nan 0.000 0.431 631 M N -0.301 119.325 119.600 0.045 0.000 2.082 631 M HA -0.301 4.179 4.480 -0.000 0.000 0.258 631 M C 2.224 178.537 176.300 0.021 0.000 1.071 631 M CA 2.070 57.389 55.300 0.032 0.000 1.103 631 M CB -1.601 31.025 32.600 0.043 0.000 1.307 631 M HN 0.543 nan 8.290 nan 0.000 0.409 632 N N 0.735 119.448 118.700 0.022 0.000 2.061 632 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 632 N C 1.726 177.243 175.510 0.011 0.000 1.030 632 N CA 1.521 54.580 53.050 0.015 0.000 0.856 632 N CB -0.154 38.341 38.487 0.014 0.000 1.023 632 N HN 0.347 nan 8.380 nan 0.000 0.424 633 L N 0.763 121.992 121.223 0.011 0.000 2.275 633 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 633 L C 2.330 179.203 176.870 0.004 0.000 1.119 633 L CA 0.417 55.261 54.840 0.007 0.000 0.790 633 L CB -0.163 41.900 42.059 0.006 0.000 0.919 633 L HN 0.214 nan 8.230 nan 0.000 0.443 634 L N -0.239 120.986 121.223 0.004 0.000 2.209 634 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 634 L C 1.160 178.031 176.870 0.002 0.000 1.094 634 L CA 0.801 55.642 54.840 0.001 0.000 0.790 634 L CB -0.309 41.750 42.059 -0.000 0.000 0.932 634 L HN 0.263 nan 8.230 nan 0.000 0.447 635 K N 0.000 120.403 120.400 0.004 0.000 0.000 635 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 635 K CA 0.000 56.289 56.287 0.004 0.000 0.000 635 K CB 0.000 32.502 32.500 0.004 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000