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 3afr_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 0.000 176.620 176.600 0.034 0.000 0.988 625 K CA 0.000 56.307 56.287 0.034 0.000 0.838 625 K CB 0.000 32.562 32.500 0.103 0.000 1.064 626 N N 2.579 121.210 118.700 -0.115 0.000 2.352 626 N HA 0.266 5.006 4.740 -0.000 0.000 0.291 626 N C -1.381 173.977 175.510 -0.252 0.000 1.040 626 N CA -0.609 52.401 53.050 -0.067 0.000 0.864 626 N CB 1.450 39.904 38.487 -0.055 0.000 1.440 626 N HN 0.450 nan 8.380 nan 0.000 0.483 627 H N 0.988 120.058 119.070 -0.000 0.000 2.336 627 H HA 0.222 4.778 4.556 -0.000 0.000 0.230 627 H C -1.439 173.889 175.328 -0.000 0.000 1.426 627 H CA -1.230 54.818 56.048 -0.000 0.000 1.359 627 H CB 0.968 30.730 29.762 -0.000 0.000 1.555 627 H HN 0.412 nan 8.280 nan 0.000 0.512 628 P HA -0.236 nan 4.420 nan 0.000 0.215 628 P C 1.402 178.727 177.300 0.041 0.000 1.153 628 P CA 1.430 64.554 63.100 0.039 0.000 0.853 628 P CB 0.519 32.226 31.700 0.012 0.000 0.788 629 M N -1.532 118.093 119.600 0.041 0.000 2.132 629 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 629 M C 2.307 178.632 176.300 0.043 0.000 1.065 629 M CA 1.282 56.603 55.300 0.035 0.000 1.122 629 M CB -0.839 31.778 32.600 0.029 0.000 1.365 629 M HN -0.084 nan 8.290 nan 0.000 0.411 630 L N 0.434 121.698 121.223 0.069 0.000 2.083 630 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 630 L C 2.366 179.258 176.870 0.035 0.000 1.083 630 L CA 1.778 56.651 54.840 0.054 0.000 0.752 630 L CB -0.565 41.538 42.059 0.073 0.000 0.899 630 L HN 0.279 nan 8.230 nan 0.000 0.433 631 M N -0.967 118.662 119.600 0.048 0.000 2.132 631 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 631 M C 2.114 178.427 176.300 0.021 0.000 1.065 631 M CA 1.819 57.138 55.300 0.031 0.000 1.122 631 M CB -0.406 32.218 32.600 0.040 0.000 1.365 631 M HN 0.467 nan 8.290 nan 0.000 0.411 632 N N 0.712 119.425 118.700 0.022 0.000 2.166 632 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 632 N C 1.561 177.078 175.510 0.012 0.000 1.019 632 N CA 1.376 54.435 53.050 0.015 0.000 0.856 632 N CB -0.171 38.325 38.487 0.015 0.000 0.993 632 N HN 0.422 nan 8.380 nan 0.000 0.426 633 L N 0.503 121.734 121.223 0.013 0.000 2.240 633 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 633 L C 2.240 179.114 176.870 0.006 0.000 1.106 633 L CA 0.344 55.190 54.840 0.009 0.000 0.793 633 L CB -0.172 41.894 42.059 0.010 0.000 0.927 633 L HN 0.124 nan 8.230 nan 0.000 0.446 634 L N -0.360 120.866 121.223 0.005 0.000 2.478 634 L HA -0.035 4.305 4.340 -0.000 0.000 0.223 634 L C 0.852 177.722 176.870 0.001 0.000 1.140 634 L CA 0.350 55.190 54.840 0.001 0.000 0.842 634 L CB -0.222 41.835 42.059 -0.003 0.000 0.953 634 L HN 0.273 nan 8.230 nan 0.000 0.452 635 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