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 1rk3_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 0.000 176.494 176.600 -0.177 0.000 0.988 625 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 625 K CB 0.000 32.530 32.500 0.050 0.000 1.064 626 N N 0.966 119.594 118.700 -0.121 0.000 2.400 626 N HA -0.112 4.628 4.740 -0.000 0.000 0.278 626 N C -1.823 173.462 175.510 -0.375 0.000 1.405 626 N CA 0.703 53.666 53.050 -0.145 0.000 0.709 626 N CB -1.185 37.238 38.487 -0.107 0.000 0.896 626 N HN 0.641 nan 8.380 nan 0.000 0.495 627 H N 0.924 119.994 119.070 -0.000 0.000 2.317 627 H HA 0.222 4.778 4.556 -0.000 0.000 0.231 627 H C -1.410 173.918 175.328 -0.000 0.000 1.442 627 H CA -1.209 54.839 56.048 -0.000 0.000 1.336 627 H CB 0.720 30.482 29.762 -0.000 0.000 1.533 627 H HN 0.283 nan 8.280 nan 0.000 0.522 628 P HA -0.186 nan 4.420 nan 0.000 0.218 628 P C 1.288 178.613 177.300 0.041 0.000 1.149 628 P CA 1.303 64.425 63.100 0.037 0.000 0.817 628 P CB 0.513 32.218 31.700 0.010 0.000 0.785 629 M N -1.545 118.083 119.600 0.046 0.000 2.248 629 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 629 M C 2.115 178.440 176.300 0.042 0.000 1.079 629 M CA 1.005 56.327 55.300 0.037 0.000 1.150 629 M CB -0.741 31.878 32.600 0.031 0.000 1.366 629 M HN -0.108 nan 8.290 nan 0.000 0.433 630 L N 0.537 121.799 121.223 0.065 0.000 2.046 630 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 630 L C 2.286 179.176 176.870 0.033 0.000 1.077 630 L CA 1.948 56.817 54.840 0.047 0.000 0.747 630 L CB -0.669 41.421 42.059 0.052 0.000 0.896 630 L HN 0.287 nan 8.230 nan 0.000 0.432 631 M N -0.836 118.794 119.600 0.050 0.000 2.132 631 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 631 M C 2.130 178.443 176.300 0.022 0.000 1.065 631 M CA 1.673 56.993 55.300 0.033 0.000 1.122 631 M CB -0.387 32.239 32.600 0.042 0.000 1.365 631 M HN 0.477 nan 8.290 nan 0.000 0.411 632 N N 0.624 119.337 118.700 0.023 0.000 2.069 632 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 632 N C 1.608 177.125 175.510 0.011 0.000 1.031 632 N CA 1.649 54.708 53.050 0.015 0.000 0.852 632 N CB -0.221 38.275 38.487 0.015 0.000 1.018 632 N HN 0.378 nan 8.380 nan 0.000 0.423 633 L N 0.809 122.040 121.223 0.012 0.000 2.191 633 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 633 L C 2.439 179.311 176.870 0.005 0.000 1.103 633 L CA 0.529 55.374 54.840 0.008 0.000 0.769 633 L CB -0.235 41.829 42.059 0.008 0.000 0.908 633 L HN 0.206 nan 8.230 nan 0.000 0.438 634 L N -0.819 120.406 121.223 0.004 0.000 2.217 634 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 634 L C 0.894 177.765 176.870 0.001 0.000 1.107 634 L CA 0.684 55.524 54.840 0.000 0.000 0.783 634 L CB 0.001 42.058 42.059 -0.003 0.000 0.919 634 L HN 0.268 nan 8.230 nan 0.000 0.442 635 K N 0.000 120.402 120.400 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 0.003 0.000 0.000 635 K CB 0.000 32.501 32.500 0.002 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000