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 2zl9_1_C DATA FIRST_RESID 626 DATA SEQUENCE NHPMLMNLLK 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 626 N HA 0.000 nan 4.740 nan 0.000 0.220 626 N C 0.000 175.305 175.510 -0.341 0.000 1.280 626 N CA 0.000 52.970 53.050 -0.133 0.000 0.885 626 N CB 0.000 38.389 38.487 -0.163 0.000 1.341 627 H N -0.370 118.700 119.070 -0.000 0.000 2.418 627 H HA 0.308 4.864 4.556 -0.000 0.000 0.238 627 H C -1.668 173.660 175.328 -0.000 0.000 1.403 627 H CA -1.211 54.837 56.048 -0.000 0.000 1.419 627 H CB 1.232 30.994 29.762 -0.000 0.000 1.463 627 H HN 0.059 nan 8.280 nan 0.000 0.515 628 P HA -0.255 nan 4.420 nan 0.000 0.213 628 P C 1.474 178.798 177.300 0.040 0.000 1.176 628 P CA 1.620 64.738 63.100 0.030 0.000 0.919 628 P CB 0.337 32.040 31.700 0.005 0.000 0.791 629 M N -2.004 117.619 119.600 0.040 0.000 2.086 629 M HA -0.136 4.345 4.480 0.002 0.000 0.261 629 M C 2.114 178.439 176.300 0.041 0.000 1.067 629 M CA 1.453 56.774 55.300 0.035 0.000 1.116 629 M CB -0.950 31.668 32.600 0.030 0.000 1.348 629 M HN -0.063 nan 8.290 nan 0.000 0.407 630 L N 0.285 121.546 121.223 0.063 0.000 2.046 630 L HA -0.152 4.189 4.340 0.002 0.000 0.208 630 L C 2.331 179.221 176.870 0.033 0.000 1.077 630 L CA 1.834 56.702 54.840 0.046 0.000 0.747 630 L CB -0.604 41.485 42.059 0.050 0.000 0.896 630 L HN 0.292 nan 8.230 nan 0.000 0.432 631 M N -0.629 119.001 119.600 0.050 0.000 2.132 631 M HA -0.224 4.257 4.480 0.002 0.000 0.263 631 M C 2.055 178.369 176.300 0.023 0.000 1.065 631 M CA 2.054 57.375 55.300 0.035 0.000 1.122 631 M CB -0.297 32.331 32.600 0.047 0.000 1.365 631 M HN 0.513 nan 8.290 nan 0.000 0.411 632 N N 0.327 119.041 118.700 0.024 0.000 2.149 632 N HA -0.159 4.582 4.740 0.002 0.000 0.188 632 N C 1.392 176.909 175.510 0.012 0.000 1.019 632 N CA 1.560 54.620 53.050 0.016 0.000 0.857 632 N CB -0.336 38.160 38.487 0.015 0.000 0.997 632 N HN 0.431 nan 8.380 nan 0.000 0.426 633 L N -0.332 120.899 121.223 0.013 0.000 2.291 633 L HA 0.027 4.368 4.340 0.002 0.000 0.214 633 L C 1.848 178.721 176.870 0.005 0.000 1.120 633 L CA 0.418 55.263 54.840 0.008 0.000 0.799 633 L CB -0.131 41.934 42.059 0.009 0.000 0.925 633 L HN 0.258 nan 8.230 nan 0.000 0.446 634 L N -0.259 120.967 121.223 0.005 0.000 2.375 634 L HA -0.009 4.332 4.340 0.002 0.000 0.215 634 L C 1.534 178.405 176.870 0.002 0.000 1.108 634 L CA -0.010 54.831 54.840 0.001 0.000 0.830 634 L CB -0.170 41.888 42.059 -0.002 0.000 0.959 634 L HN 0.267 nan 8.230 nan 0.000 0.457 635 K N 0.000 120.403 120.400 0.005 0.000 2.780 635 K HA 0.000 4.321 4.320 0.002 0.000 0.191 635 K CA 0.000 56.290 56.287 0.004 0.000 0.838 635 K CB 0.000 32.503 32.500 0.006 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543