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 2zla_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 0.000 176.623 176.600 0.039 0.000 0.988 625 K CA 0.000 56.377 56.287 0.150 0.000 0.838 625 K CB 0.000 32.577 32.500 0.128 0.000 1.064 626 N N 1.595 120.306 118.700 0.017 0.000 2.932 626 N HA -0.114 4.627 4.740 0.002 0.000 0.247 626 N C -1.724 173.613 175.510 -0.287 0.000 1.101 626 N CA 0.495 53.478 53.050 -0.112 0.000 0.672 626 N CB -1.142 37.262 38.487 -0.139 0.000 0.985 626 N HN 0.725 nan 8.380 nan 0.000 0.561 627 H N -0.368 118.702 119.070 -0.000 0.000 2.439 627 H HA 0.332 4.888 4.556 -0.000 0.000 0.239 627 H C -1.628 173.700 175.328 -0.000 0.000 1.432 627 H CA -1.285 54.763 56.048 -0.000 0.000 1.373 627 H CB 1.086 30.848 29.762 -0.000 0.000 1.463 627 H HN 0.159 nan 8.280 nan 0.000 0.530 628 P HA -0.267 nan 4.420 nan 0.000 0.213 628 P C 1.500 178.824 177.300 0.040 0.000 1.176 628 P CA 1.646 64.765 63.100 0.032 0.000 0.919 628 P CB 0.328 32.032 31.700 0.006 0.000 0.791 629 M N -2.027 117.597 119.600 0.040 0.000 2.086 629 M HA -0.151 4.330 4.480 0.002 0.000 0.261 629 M C 2.115 178.439 176.300 0.040 0.000 1.067 629 M CA 1.520 56.840 55.300 0.034 0.000 1.116 629 M CB -0.977 31.642 32.600 0.030 0.000 1.348 629 M HN -0.058 nan 8.290 nan 0.000 0.407 630 L N 0.298 121.558 121.223 0.063 0.000 2.046 630 L HA -0.159 4.182 4.340 0.002 0.000 0.208 630 L C 2.360 179.251 176.870 0.035 0.000 1.077 630 L CA 1.830 56.697 54.840 0.046 0.000 0.747 630 L CB -0.612 41.478 42.059 0.053 0.000 0.896 630 L HN 0.291 nan 8.230 nan 0.000 0.432 631 M N -0.594 119.038 119.600 0.052 0.000 2.117 631 M HA -0.232 4.249 4.480 0.002 0.000 0.262 631 M C 2.055 178.368 176.300 0.023 0.000 1.065 631 M CA 2.133 57.455 55.300 0.036 0.000 1.114 631 M CB -0.317 32.311 32.600 0.047 0.000 1.361 631 M HN 0.506 nan 8.290 nan 0.000 0.408 632 N N 0.240 118.955 118.700 0.023 0.000 2.120 632 N HA -0.153 4.589 4.740 0.002 0.000 0.188 632 N C 1.417 176.934 175.510 0.012 0.000 1.024 632 N CA 1.593 54.653 53.050 0.016 0.000 0.852 632 N CB -0.361 38.135 38.487 0.015 0.000 1.003 632 N HN 0.451 nan 8.380 nan 0.000 0.424 633 L N -0.244 120.987 121.223 0.013 0.000 2.376 633 L HA -0.014 4.328 4.340 0.002 0.000 0.219 633 L C 1.790 178.663 176.870 0.005 0.000 1.133 633 L CA 0.484 55.329 54.840 0.008 0.000 0.816 633 L CB -0.174 41.890 42.059 0.009 0.000 0.933 633 L HN 0.279 nan 8.230 nan 0.000 0.449 634 L N -0.393 120.833 121.223 0.006 0.000 2.416 634 L HA 0.012 4.353 4.340 0.002 0.000 0.216 634 L C 1.489 178.361 176.870 0.003 0.000 1.098 634 L CA 0.009 54.851 54.840 0.002 0.000 0.840 634 L CB -0.079 41.979 42.059 -0.000 0.000 0.981 634 L HN 0.265 nan 8.230 nan 0.000 0.462 635 K N 0.000 120.403 120.400 0.005 0.000 0.000 635 K HA 0.000 4.321 4.320 0.002 0.000 0.000 635 K CA 0.000 56.290 56.287 0.005 0.000 0.000 635 K CB 0.000 32.504 32.500 0.007 0.000 0.000 635 K HN 0.000 nan 8.250 nan 0.000 0.000