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 2zmh_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 0.000 176.491 176.600 -0.181 0.000 0.988 625 K CA 0.000 56.309 56.287 0.037 0.000 0.838 625 K CB 0.000 32.546 32.500 0.077 0.000 1.064 626 N N 1.853 120.517 118.700 -0.061 0.000 2.413 626 N HA -0.112 4.630 4.740 0.003 0.000 0.282 626 N C -1.636 173.703 175.510 -0.285 0.000 1.368 626 N CA 0.590 53.582 53.050 -0.097 0.000 0.627 626 N CB -0.867 37.563 38.487 -0.094 0.000 0.899 626 N HN 0.351 nan 8.380 nan 0.000 0.517 627 H N 0.520 119.590 119.070 -0.000 0.000 2.340 627 H HA 0.270 4.826 4.556 -0.000 0.000 0.233 627 H C -1.644 173.684 175.328 -0.000 0.000 1.435 627 H CA -1.422 54.626 56.048 -0.000 0.000 1.389 627 H CB 0.837 30.599 29.762 -0.000 0.000 1.491 627 H HN 0.223 nan 8.280 nan 0.000 0.518 628 P HA -0.241 nan 4.420 nan 0.000 0.216 628 P C 1.352 178.679 177.300 0.044 0.000 1.157 628 P CA 1.679 64.802 63.100 0.039 0.000 0.880 628 P CB 0.349 32.056 31.700 0.012 0.000 0.791 629 M N -2.294 117.335 119.600 0.048 0.000 2.193 629 M HA -0.070 4.411 4.480 0.003 0.000 0.265 629 M C 2.062 178.388 176.300 0.044 0.000 1.071 629 M CA 1.220 56.543 55.300 0.038 0.000 1.140 629 M CB -0.829 31.791 32.600 0.033 0.000 1.369 629 M HN -0.081 nan 8.290 nan 0.000 0.423 630 L N 0.452 121.716 121.223 0.069 0.000 2.017 630 L HA -0.151 4.190 4.340 0.003 0.000 0.208 630 L C 2.441 179.330 176.870 0.032 0.000 1.073 630 L CA 1.862 56.730 54.840 0.046 0.000 0.745 630 L CB -0.649 41.438 42.059 0.048 0.000 0.894 630 L HN 0.249 nan 8.230 nan 0.000 0.432 631 M N 0.043 119.674 119.600 0.052 0.000 2.106 631 M HA -0.266 4.216 4.480 0.003 0.000 0.259 631 M C 2.021 178.334 176.300 0.023 0.000 1.068 631 M CA 2.199 57.520 55.300 0.035 0.000 1.100 631 M CB -0.724 31.906 32.600 0.050 0.000 1.351 631 M HN 0.509 nan 8.290 nan 0.000 0.404 632 N N -0.640 118.075 118.700 0.024 0.000 2.331 632 N HA -0.052 4.690 4.740 0.003 0.000 0.180 632 N C 1.326 176.843 175.510 0.012 0.000 1.019 632 N CA 1.178 54.237 53.050 0.016 0.000 0.881 632 N CB -0.175 38.321 38.487 0.016 0.000 0.972 632 N HN 0.510 nan 8.380 nan 0.000 0.435 633 L N -0.290 120.940 121.223 0.012 0.000 2.341 633 L HA 0.076 4.418 4.340 0.003 0.000 0.214 633 L C 1.853 178.725 176.870 0.004 0.000 1.115 633 L CA 0.295 55.139 54.840 0.008 0.000 0.820 633 L CB -0.163 41.900 42.059 0.008 0.000 0.944 633 L HN 0.213 nan 8.230 nan 0.000 0.452 634 L N 0.220 121.445 121.223 0.003 0.000 2.179 634 L HA -0.082 4.259 4.340 0.003 0.000 0.208 634 L C 1.634 178.504 176.870 0.000 0.000 1.096 634 L CA 0.325 55.164 54.840 -0.001 0.000 0.779 634 L CB -0.413 41.644 42.059 -0.005 0.000 0.922 634 L HN 0.309 nan 8.230 nan 0.000 0.443 635 K N 0.000 120.402 120.400 0.003 0.000 0.000 635 K HA 0.000 4.322 4.320 0.003 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