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 3p72_1_B DATA FIRST_RESID 1 DATA SEQUENCE cTERMALHNL c 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.098 174.090 0.013 0.000 1.270 1 c CA 0.000 56.336 56.329 0.011 0.000 1.963 1 c CB 0.000 42.518 42.510 0.013 0.000 2.134 2 T N -0.838 113.726 114.554 0.017 0.000 2.849 2 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 2 T C 0.934 175.649 174.700 0.024 0.000 1.004 2 T CA 0.717 62.828 62.100 0.019 0.000 1.021 2 T CB 1.318 70.198 68.868 0.021 0.000 1.013 2 T HN 1.068 nan 8.240 nan 0.000 0.527 3 E N 0.661 120.873 120.200 0.021 0.000 2.070 3 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 3 E C 2.276 178.896 176.600 0.034 0.000 1.004 3 E CA 1.395 57.807 56.400 0.020 0.000 0.805 3 E CB -0.082 29.627 29.700 0.015 0.000 0.744 3 E HN 0.724 nan 8.360 nan 0.000 0.451 4 R N -0.185 120.347 120.500 0.053 0.000 2.073 4 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 4 R C 2.479 178.878 176.300 0.165 0.000 1.134 4 R CA 1.882 58.044 56.100 0.104 0.000 0.952 4 R CB -0.184 30.169 30.300 0.088 0.000 0.850 4 R HN 0.253 nan 8.270 nan 0.000 0.433 5 M N 0.178 119.839 119.600 0.101 0.000 2.065 5 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 5 M C 2.499 178.852 176.300 0.088 0.000 1.069 5 M CA 2.016 57.373 55.300 0.094 0.000 1.110 5 M CB -0.384 32.245 32.600 0.048 0.000 1.328 5 M HN 0.361 nan 8.290 nan 0.000 0.405 6 A N 0.601 123.450 122.820 0.049 0.000 1.884 6 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 6 A C 2.060 179.646 177.584 0.003 0.000 1.197 6 A CA 1.871 53.922 52.037 0.024 0.000 0.637 6 A CB -1.293 17.713 19.000 0.010 0.000 0.827 6 A HN 0.526 nan 8.150 nan 0.000 0.450 7 L N -1.819 119.391 121.223 -0.022 0.000 2.362 7 L HA -0.153 4.187 4.340 -0.000 0.000 0.219 7 L C 1.855 178.575 176.870 -0.249 0.000 1.134 7 L CA 1.207 55.971 54.840 -0.127 0.000 0.807 7 L CB -0.546 41.411 42.059 -0.170 0.000 0.927 7 L HN 0.530 nan 8.230 nan 0.000 0.447 8 H N -1.026 118.044 119.070 -0.000 0.000 2.586 8 H HA 0.160 4.716 4.556 -0.000 0.000 0.273 8 H C 0.135 175.463 175.328 -0.000 0.000 0.997 8 H CA -0.262 55.786 56.048 -0.000 0.000 1.177 8 H CB 0.330 30.092 29.762 -0.000 0.000 1.471 8 H HN 0.143 nan 8.280 nan 0.000 0.538 9 N N 0.495 119.237 118.700 0.070 0.000 2.780 9 N HA -0.142 4.598 4.740 -0.000 0.000 0.247 9 N C -0.854 174.688 175.510 0.053 0.000 1.076 9 N CA 0.281 53.357 53.050 0.044 0.000 0.688 9 N CB -1.258 37.246 38.487 0.029 0.000 0.957 9 N HN 0.214 nan 8.380 nan 0.000 0.551 10 L N -0.474 120.784 121.223 0.059 0.000 3.288 10 L HA 0.286 4.626 4.340 -0.000 0.000 0.293 10 L C 0.584 177.472 176.870 0.030 0.000 1.294 10 L CA -0.168 54.698 54.840 0.045 0.000 1.006 10 L CB 0.512 42.601 42.059 0.051 0.000 1.407 10 L HN 0.270 nan 8.230 nan 0.000 0.592 11 c N 0.000 118.615 118.600 0.026 0.000 0.000 11 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 11 c CA 0.000 56.340 56.329 0.018 0.000 0.000 11 c CB 0.000 42.520 42.510 0.016 0.000 0.000 11 c HN 0.000 nan 8.230 nan 0.000 0.000