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 2z5s_1_Q 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 0.000 176.632 176.600 0.053 0.000 1.382 17 E CA 0.000 56.420 56.400 0.033 0.000 0.976 17 E CB 0.000 29.712 29.700 0.021 0.000 0.812 18 T N -1.300 113.286 114.554 0.052 0.000 2.899 18 T HA 0.243 4.593 4.350 0.001 0.000 0.295 18 T C 0.990 175.754 174.700 0.107 0.000 1.033 18 T CA -0.503 61.649 62.100 0.087 0.000 1.084 18 T CB 0.315 69.228 68.868 0.076 0.000 0.979 18 T HN 0.489 nan 8.240 nan 0.000 0.532 19 F N 2.057 122.037 119.950 0.051 0.000 2.154 19 F HA -0.146 4.381 4.527 0.001 0.000 0.301 19 F C 2.561 178.437 175.800 0.126 0.000 1.087 19 F CA 2.177 60.224 58.000 0.079 0.000 1.274 19 F CB -0.728 38.299 39.000 0.044 0.000 1.009 19 F HN 0.706 nan 8.300 nan 0.000 0.485 20 S N -0.661 114.967 115.700 -0.121 0.000 2.428 20 S HA -0.156 4.315 4.470 0.001 0.000 0.230 20 S C 1.792 176.326 174.600 -0.110 0.000 1.014 20 S CA 1.279 59.380 58.200 -0.166 0.000 0.957 20 S CB -0.647 62.571 63.200 0.029 0.000 0.784 20 S HN 0.485 nan 8.310 nan 0.000 0.499 21 D N 1.591 121.950 120.400 -0.068 0.000 2.123 21 D HA 0.041 4.682 4.640 0.001 0.000 0.200 21 D C 1.996 178.251 176.300 -0.075 0.000 0.976 21 D CA 1.054 55.027 54.000 -0.045 0.000 0.831 21 D CB -0.287 40.503 40.800 -0.016 0.000 0.974 21 D HN 0.409 nan 8.370 nan 0.000 0.469 22 L N -0.125 121.037 121.223 -0.102 0.000 2.005 22 L HA -0.104 4.236 4.340 0.001 0.000 0.207 22 L C 2.627 179.403 176.870 -0.156 0.000 1.072 22 L CA 0.849 55.630 54.840 -0.100 0.000 0.744 22 L CB -0.425 41.609 42.059 -0.041 0.000 0.895 22 L HN 0.211 nan 8.230 nan 0.000 0.433 23 W N 2.707 123.707 121.300 -0.499 0.000 2.318 23 W HA -0.318 4.342 4.660 0.000 0.000 0.313 23 W C 2.501 178.879 176.519 -0.236 0.000 1.221 23 W CA 2.491 59.560 57.345 -0.460 0.000 1.266 23 W CB -0.088 28.891 29.460 -0.802 0.000 1.150 23 W HN 0.289 nan 8.180 nan 0.000 0.496 24 K N 0.039 120.396 120.400 -0.073 0.000 2.280 24 K HA -0.184 4.137 4.320 0.001 0.000 0.202 24 K C 1.330 177.841 176.600 -0.147 0.000 1.047 24 K CA 1.254 57.492 56.287 -0.081 0.000 0.942 24 K CB -0.714 31.778 32.500 -0.013 0.000 0.739 24 K HN 0.047 nan 8.250 nan 0.000 0.457 25 L N 1.881 123.005 121.223 -0.165 0.000 2.715 25 L HA 0.209 4.550 4.340 0.001 0.000 0.238 25 L C -0.276 176.477 176.870 -0.196 0.000 1.212 25 L CA 0.103 54.855 54.840 -0.146 0.000 1.017 25 L CB -0.537 41.460 42.059 -0.103 0.000 1.269 25 L HN 0.242 nan 8.230 nan 0.000 0.452 26 L N -0.267 120.779 121.223 -0.295 0.000 2.421 26 L HA 0.407 4.748 4.340 0.001 0.000 0.263 26 L C -0.950 175.792 176.870 -0.212 0.000 1.122 26 L CA -1.538 53.110 54.840 -0.320 0.000 0.804 26 L CB -0.407 41.322 42.059 -0.550 0.000 1.150 26 L HN 0.101 nan 8.230 nan 0.000 0.457 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 31.640 31.700 -0.101 0.000 0.000