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 1rjk_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 0.000 176.473 176.600 -0.211 0.000 0.988 625 K CA 0.000 56.291 56.287 0.007 0.000 0.838 625 K CB 0.000 nan 32.500 nan 0.000 1.064 626 N N 1.559 120.147 118.700 -0.186 0.000 3.118 626 N HA 0.035 4.775 4.740 -0.000 0.000 0.273 626 N C -0.552 174.651 175.510 -0.512 0.000 1.781 626 N CA 0.656 53.570 53.050 -0.227 0.000 1.752 626 N CB -2.275 36.129 38.487 -0.139 0.000 0.755 626 N HN 1.254 nan 8.380 nan 0.000 0.493 627 H N 1.143 120.213 119.070 -0.000 0.000 2.597 627 H HA 0.219 4.775 4.556 -0.000 0.000 0.225 627 H C -2.085 173.243 175.328 -0.000 0.000 1.422 627 H CA -0.439 55.609 56.048 -0.000 0.000 1.335 627 H CB 1.323 31.085 29.762 -0.000 0.000 1.783 627 H HN 0.610 nan 8.280 nan 0.000 0.513 628 P HA -0.120 nan 4.420 nan 0.000 0.218 628 P C 1.555 178.880 177.300 0.042 0.000 1.149 628 P CA 0.966 64.090 63.100 0.039 0.000 0.817 628 P CB 0.518 32.225 31.700 0.012 0.000 0.785 629 M N -1.391 118.236 119.600 0.046 0.000 2.160 629 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 629 M C 2.180 178.505 176.300 0.041 0.000 1.073 629 M CA 1.149 56.471 55.300 0.037 0.000 1.142 629 M CB -0.860 31.759 32.600 0.031 0.000 1.358 629 M HN -0.105 nan 8.290 nan 0.000 0.422 630 L N 0.675 121.935 121.223 0.062 0.000 2.012 630 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 630 L C 2.420 179.309 176.870 0.031 0.000 1.073 630 L CA 2.012 56.877 54.840 0.043 0.000 0.748 630 L CB -0.815 41.270 42.059 0.043 0.000 0.891 630 L HN 0.276 nan 8.230 nan 0.000 0.431 631 M N 0.019 119.650 119.600 0.051 0.000 2.065 631 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 631 M C 2.170 178.483 176.300 0.023 0.000 1.069 631 M CA 2.231 57.552 55.300 0.036 0.000 1.110 631 M CB -0.903 31.727 32.600 0.049 0.000 1.328 631 M HN 0.556 nan 8.290 nan 0.000 0.405 632 N N 0.163 118.878 118.700 0.024 0.000 2.061 632 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 632 N C 1.698 177.215 175.510 0.012 0.000 1.030 632 N CA 2.022 55.082 53.050 0.016 0.000 0.856 632 N CB -0.265 38.231 38.487 0.015 0.000 1.023 632 N HN 0.492 nan 8.380 nan 0.000 0.424 633 L N 0.730 121.961 121.223 0.012 0.000 2.201 633 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 633 L C 2.297 179.170 176.870 0.004 0.000 1.105 633 L CA 0.461 55.306 54.840 0.008 0.000 0.775 633 L CB -0.198 41.866 42.059 0.008 0.000 0.913 633 L HN 0.203 nan 8.230 nan 0.000 0.440 634 L N -0.442 120.784 121.223 0.004 0.000 2.552 634 L HA -0.029 4.311 4.340 -0.000 0.000 0.227 634 L C 0.767 177.637 176.870 0.001 0.000 1.146 634 L CA 0.221 55.061 54.840 -0.000 0.000 0.858 634 L CB -0.084 41.973 42.059 -0.004 0.000 0.969 634 L HN 0.283 nan 8.230 nan 0.000 0.451 635 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 0.004 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