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 3dab_1_D DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL P 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.638 176.600 0.064 0.000 1.382 17 E CA 0.000 56.426 56.400 0.043 0.000 0.976 17 E CB 0.000 29.723 29.700 0.038 0.000 0.812 18 T N 1.593 116.185 114.554 0.064 0.000 2.909 18 T HA 0.434 4.783 4.350 -0.001 0.000 0.289 18 T C 1.000 175.779 174.700 0.131 0.000 1.005 18 T CA 0.274 62.431 62.100 0.095 0.000 1.084 18 T CB 0.232 69.144 68.868 0.073 0.000 0.975 18 T HN 0.664 nan 8.240 nan 0.000 0.509 19 F N 3.059 123.034 119.950 0.042 0.000 2.065 19 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 19 F C 2.497 178.361 175.800 0.107 0.000 1.112 19 F CA 2.052 60.090 58.000 0.064 0.000 1.212 19 F CB -0.666 38.343 39.000 0.016 0.000 0.975 19 F HN 0.558 nan 8.300 nan 0.000 0.476 20 S N 0.219 115.893 115.700 -0.042 0.000 2.382 20 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 20 S C 1.548 176.104 174.600 -0.073 0.000 1.027 20 S CA 1.378 59.503 58.200 -0.126 0.000 0.991 20 S CB -0.519 62.703 63.200 0.035 0.000 0.823 20 S HN 0.483 nan 8.310 nan 0.000 0.469 21 D N 1.433 121.817 120.400 -0.027 0.000 2.117 21 D HA -0.015 4.625 4.640 -0.001 0.000 0.198 21 D C 1.872 178.151 176.300 -0.034 0.000 0.982 21 D CA 0.736 54.728 54.000 -0.014 0.000 0.828 21 D CB -0.343 40.462 40.800 0.007 0.000 0.967 21 D HN 0.310 nan 8.370 nan 0.000 0.464 22 L N -0.281 120.912 121.223 -0.050 0.000 2.027 22 L HA -0.086 4.253 4.340 -0.001 0.000 0.206 22 L C 2.534 179.348 176.870 -0.093 0.000 1.074 22 L CA 0.809 55.617 54.840 -0.054 0.000 0.745 22 L CB -0.276 41.776 42.059 -0.012 0.000 0.898 22 L HN 0.208 nan 8.230 nan 0.000 0.433 23 W N 1.657 122.713 121.300 -0.407 0.000 2.342 23 W HA -0.229 4.430 4.660 -0.001 0.000 0.297 23 W C 2.185 178.572 176.519 -0.220 0.000 1.213 23 W CA 1.567 58.668 57.345 -0.407 0.000 1.251 23 W CB -0.007 29.013 29.460 -0.733 0.000 1.136 23 W HN 0.138 nan 8.180 nan 0.000 0.526 24 K N 0.249 120.633 120.400 -0.027 0.000 2.280 24 K HA -0.149 4.170 4.320 -0.001 0.000 0.202 24 K C 1.842 178.376 176.600 -0.110 0.000 1.047 24 K CA 1.069 57.330 56.287 -0.044 0.000 0.942 24 K CB -0.418 32.080 32.500 -0.003 0.000 0.739 24 K HN 0.254 nan 8.250 nan 0.000 0.457 25 L N 1.038 122.182 121.223 -0.131 0.000 2.478 25 L HA 0.016 4.356 4.340 -0.001 0.000 0.223 25 L C 0.721 177.490 176.870 -0.169 0.000 1.140 25 L CA -0.005 54.762 54.840 -0.122 0.000 0.842 25 L CB -0.323 41.680 42.059 -0.093 0.000 0.953 25 L HN 0.099 nan 8.230 nan 0.000 0.452 26 L N 0.252 121.310 121.223 -0.276 0.000 2.467 26 L HA 0.138 4.477 4.340 -0.001 0.000 0.270 26 L C -1.201 175.536 176.870 -0.222 0.000 1.205 26 L CA -1.683 52.970 54.840 -0.312 0.000 0.828 26 L CB -0.551 41.175 42.059 -0.554 0.000 1.101 26 L HN -0.062 nan 8.230 nan 0.000 0.479 27 P HA 0.000 nan 4.420 nan 0.000 0.000 27 P CA 0.000 63.030 63.100 -0.117 0.000 0.000 27 P CB 0.000 31.639 31.700 -0.101 0.000 0.000