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 2wv5_1_F DATA FIRST_RESID 2 DATA SEQUENCE APAKELLNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 P HA 0.599 nan 4.420 nan 0.000 0.269 3 P C -0.124 177.169 177.300 -0.012 0.000 1.209 3 P CA 0.090 63.184 63.100 -0.010 0.000 0.776 3 P CB 1.248 32.943 31.700 -0.009 0.000 0.876 4 A N 2.382 125.193 122.820 -0.014 0.000 2.340 4 A HA 0.402 4.722 4.320 0.000 0.000 0.331 4 A C -0.021 177.552 177.584 -0.018 0.000 1.140 4 A CA -0.969 51.058 52.037 -0.017 0.000 0.801 4 A CB 0.816 19.803 19.000 -0.021 0.000 1.234 4 A HN 0.545 nan 8.150 nan 0.000 0.469 5 K N 1.662 122.052 120.400 -0.017 0.000 2.511 5 K HA 0.021 4.342 4.320 0.000 0.000 0.280 5 K C -0.296 176.290 176.600 -0.023 0.000 1.008 5 K CA 0.519 56.796 56.287 -0.017 0.000 1.050 5 K CB 0.592 33.083 32.500 -0.015 0.000 0.889 5 K HN 0.660 nan 8.250 nan 0.000 0.484 6 E N 2.752 122.940 120.200 -0.021 0.000 2.338 6 E HA 0.010 4.361 4.350 0.000 0.000 0.231 6 E C -0.232 176.351 176.600 -0.028 0.000 1.231 6 E CA -0.270 56.114 56.400 -0.027 0.000 1.490 6 E CB 0.070 29.757 29.700 -0.022 0.000 1.360 6 E HN 0.307 nan 8.360 nan 0.000 0.435 7 L N 0.875 122.081 121.223 -0.029 0.000 2.421 7 L HA 0.288 4.628 4.340 0.000 0.000 0.263 7 L C -0.648 176.188 176.870 -0.056 0.000 1.122 7 L CA -0.654 54.171 54.840 -0.025 0.000 0.804 7 L CB 0.744 42.796 42.059 -0.013 0.000 1.150 7 L HN 0.007 nan 8.230 nan 0.000 0.457 8 L N 4.291 125.476 121.223 -0.064 0.000 2.262 8 L HA 0.503 4.843 4.340 0.000 0.000 0.288 8 L C -0.710 176.021 176.870 -0.232 0.000 1.035 8 L CA 0.148 54.884 54.840 -0.173 0.000 0.820 8 L CB -0.074 41.883 42.059 -0.170 0.000 1.204 8 L HN 0.682 nan 8.230 nan 0.000 0.424 9 N N 4.153 122.684 118.700 -0.282 0.000 2.466 9 N HA 0.521 5.262 4.740 0.000 0.000 0.294 9 N C -0.921 174.347 175.510 -0.405 0.000 1.129 9 N CA -0.105 52.828 53.050 -0.195 0.000 0.931 9 N CB 1.341 39.781 38.487 -0.079 0.000 1.193 9 N HN 0.382 nan 8.380 nan 0.000 0.500 10 F N 0.000 119.950 119.950 -0.000 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 10 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574