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 3drq_1_C DATA FIRST_RESID 2 DATA SEQUENCE LELDKWAS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.861 176.870 -0.015 0.000 1.165 2 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 2 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 3 E N 3.825 124.013 120.200 -0.020 0.000 2.301 3 E HA 0.614 4.964 4.350 0.000 0.000 0.275 3 E C -0.762 175.820 176.600 -0.030 0.000 1.030 3 E CA -0.816 55.568 56.400 -0.026 0.000 0.852 3 E CB 1.448 31.127 29.700 -0.034 0.000 1.060 3 E HN 0.463 nan 8.360 nan 0.000 0.401 4 L N 2.098 123.301 121.223 -0.032 0.000 2.439 4 L HA 0.130 4.470 4.340 0.000 0.000 0.269 4 L C 0.551 177.386 176.870 -0.059 0.000 1.179 4 L CA -0.406 54.414 54.840 -0.032 0.000 0.828 4 L CB 0.354 42.400 42.059 -0.022 0.000 1.106 4 L HN 0.717 nan 8.230 nan 0.000 0.467 5 D N 1.205 121.573 120.400 -0.053 0.000 2.378 5 D HA -0.077 4.563 4.640 0.000 0.000 0.238 5 D C 1.092 177.280 176.300 -0.187 0.000 1.180 5 D CA 0.130 54.073 54.000 -0.096 0.000 0.895 5 D CB 0.814 41.595 40.800 -0.032 0.000 1.192 5 D HN 0.451 nan 8.370 nan 0.000 0.438 6 K N 1.459 121.628 120.400 -0.386 0.000 2.218 6 K HA -0.155 4.165 4.320 0.000 0.000 0.205 6 K C 0.819 177.016 176.600 -0.672 0.000 1.046 6 K CA 1.349 57.225 56.287 -0.684 0.000 0.933 6 K CB -0.064 31.763 32.500 -1.121 0.000 0.728 6 K HN 0.656 nan 8.250 nan 0.000 0.454 7 W N -0.888 120.412 121.300 -0.000 0.000 3.127 7 W HA 0.353 5.013 4.660 -0.000 0.000 0.344 7 W C 1.642 178.161 176.519 -0.000 0.000 1.151 7 W CA -0.287 57.058 57.345 -0.000 0.000 1.765 7 W CB 0.395 29.855 29.460 -0.000 0.000 1.085 7 W HN 0.006 nan 8.180 nan 0.000 0.596 8 A N 0.751 123.652 122.820 0.135 0.000 2.076 8 A HA -0.132 4.188 4.320 0.000 0.000 0.220 8 A C 1.681 179.316 177.584 0.084 0.000 1.160 8 A CA 1.754 53.846 52.037 0.091 0.000 0.653 8 A CB -0.783 18.238 19.000 0.035 0.000 0.801 8 A HN 0.192 nan 8.150 nan 0.000 0.455 9 S N 0.000 115.754 115.700 0.090 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.245 58.200 0.075 0.000 1.107 9 S CB 0.000 63.231 63.200 0.052 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517