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 2zlc_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 0.000 176.524 176.600 -0.127 0.000 0.988 625 K CA 0.000 56.326 56.287 0.065 0.000 0.838 625 K CB 0.000 32.552 32.500 0.086 0.000 1.064 626 N N 1.420 120.043 118.700 -0.129 0.000 2.862 626 N HA -0.129 4.612 4.740 0.002 0.000 0.246 626 N C -1.427 173.844 175.510 -0.399 0.000 1.111 626 N CA 0.719 53.633 53.050 -0.226 0.000 0.688 626 N CB -1.288 37.058 38.487 -0.234 0.000 1.018 626 N HN 0.753 nan 8.380 nan 0.000 0.556 627 H N -1.038 118.032 119.070 -0.000 0.000 2.317 627 H HA 0.240 4.796 4.556 -0.000 0.000 0.231 627 H C -1.579 173.749 175.328 -0.000 0.000 1.442 627 H CA -1.393 54.655 56.048 -0.000 0.000 1.336 627 H CB 0.897 30.659 29.762 -0.000 0.000 1.533 627 H HN 0.063 nan 8.280 nan 0.000 0.522 628 P HA -0.233 nan 4.420 nan 0.000 0.215 628 P C 1.317 178.645 177.300 0.047 0.000 1.157 628 P CA 1.630 64.754 63.100 0.039 0.000 0.874 628 P CB 0.343 32.052 31.700 0.015 0.000 0.790 629 M N -2.179 117.453 119.600 0.053 0.000 2.287 629 M HA -0.014 4.467 4.480 0.002 0.000 0.266 629 M C 2.261 178.585 176.300 0.039 0.000 1.079 629 M CA 1.133 56.456 55.300 0.039 0.000 1.146 629 M CB -0.643 31.978 32.600 0.035 0.000 1.374 629 M HN -0.103 nan 8.290 nan 0.000 0.435 630 L N 0.162 121.419 121.223 0.057 0.000 2.017 630 L HA -0.233 4.108 4.340 0.002 0.000 0.208 630 L C 2.652 179.535 176.870 0.022 0.000 1.073 630 L CA 1.432 56.289 54.840 0.028 0.000 0.745 630 L CB -0.230 41.832 42.059 0.005 0.000 0.894 630 L HN 0.369 nan 8.230 nan 0.000 0.432 631 M N -0.363 119.263 119.600 0.043 0.000 2.159 631 M HA -0.269 4.212 4.480 0.002 0.000 0.263 631 M C 1.823 178.136 176.300 0.020 0.000 1.063 631 M CA 2.193 57.511 55.300 0.031 0.000 1.110 631 M CB -0.187 32.440 32.600 0.046 0.000 1.374 631 M HN 0.260 nan 8.290 nan 0.000 0.411 632 N N -0.047 118.666 118.700 0.022 0.000 2.216 632 N HA -0.092 4.649 4.740 0.002 0.000 0.183 632 N C 1.448 176.964 175.510 0.010 0.000 1.017 632 N CA 1.139 54.198 53.050 0.015 0.000 0.861 632 N CB -0.152 38.344 38.487 0.015 0.000 0.986 632 N HN 0.398 nan 8.380 nan 0.000 0.428 633 L N -0.063 121.166 121.223 0.010 0.000 2.291 633 L HA 0.004 4.345 4.340 0.002 0.000 0.214 633 L C 1.764 178.635 176.870 0.002 0.000 1.120 633 L CA 0.444 55.288 54.840 0.005 0.000 0.799 633 L CB -0.117 41.944 42.059 0.005 0.000 0.925 633 L HN 0.298 nan 8.230 nan 0.000 0.446 634 L N -0.354 120.870 121.223 0.002 0.000 2.307 634 L HA -0.022 4.319 4.340 0.002 0.000 0.211 634 L C 1.542 178.412 176.870 0.000 0.000 1.099 634 L CA 0.126 54.965 54.840 -0.002 0.000 0.816 634 L CB -0.107 41.949 42.059 -0.005 0.000 0.952 634 L HN 0.268 nan 8.230 nan 0.000 0.455 635 K N 0.000 120.402 120.400 0.003 0.000 0.000 635 K HA 0.000 4.321 4.320 0.002 0.000 0.000 635 K CA 0.000 56.289 56.287 0.003 0.000 0.000 635 K CB 0.000 32.503 32.500 0.005 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000