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 3dac_1_P DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL PE 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 nan 29.700 nan 0.000 0.812 18 T N -0.173 114.413 114.554 0.053 0.000 2.913 18 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 18 T C 0.883 175.649 174.700 0.111 0.000 1.008 18 T CA 0.202 62.353 62.100 0.084 0.000 1.067 18 T CB 0.317 69.226 68.868 0.069 0.000 0.996 18 T HN 0.473 nan 8.240 nan 0.000 0.513 19 F N 3.074 123.051 119.950 0.044 0.000 2.091 19 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 19 F C 2.669 178.534 175.800 0.109 0.000 1.103 19 F CA 2.344 60.385 58.000 0.068 0.000 1.228 19 F CB -0.704 38.311 39.000 0.025 0.000 0.984 19 F HN 0.591 nan 8.300 nan 0.000 0.477 20 S N -0.002 115.686 115.700 -0.021 0.000 2.359 20 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 20 S C 1.892 176.443 174.600 -0.082 0.000 1.035 20 S CA 1.869 60.023 58.200 -0.078 0.000 1.018 20 S CB -0.710 62.521 63.200 0.053 0.000 0.876 20 S HN 0.535 nan 8.310 nan 0.000 0.448 21 D N 1.089 121.466 120.400 -0.038 0.000 2.104 21 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 21 D C 1.984 178.249 176.300 -0.058 0.000 0.994 21 D CA 1.137 55.119 54.000 -0.029 0.000 0.830 21 D CB -0.448 40.348 40.800 -0.006 0.000 0.959 21 D HN 0.398 nan 8.370 nan 0.000 0.452 22 L N -0.299 120.873 121.223 -0.085 0.000 2.056 22 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 22 L C 2.555 179.345 176.870 -0.133 0.000 1.078 22 L CA 0.757 55.544 54.840 -0.088 0.000 0.749 22 L CB -0.260 41.775 42.059 -0.041 0.000 0.901 22 L HN 0.228 nan 8.230 nan 0.000 0.433 23 W N 1.196 122.203 121.300 -0.489 0.000 2.342 23 W HA -0.247 4.414 4.660 0.001 0.000 0.297 23 W C 2.410 178.791 176.519 -0.231 0.000 1.213 23 W CA 1.645 58.717 57.345 -0.455 0.000 1.251 23 W CB 0.042 29.046 29.460 -0.761 0.000 1.136 23 W HN -0.043 nan 8.180 nan 0.000 0.526 24 K N 0.891 121.252 120.400 -0.065 0.000 2.281 24 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 24 K C 1.682 178.198 176.600 -0.139 0.000 1.046 24 K CA 1.290 57.530 56.287 -0.079 0.000 0.938 24 K CB -0.835 31.650 32.500 -0.024 0.000 0.737 24 K HN 0.420 nan 8.250 nan 0.000 0.458 25 L N 0.210 121.339 121.223 -0.156 0.000 2.591 25 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 25 L C 0.698 177.453 176.870 -0.193 0.000 1.133 25 L CA -0.035 54.721 54.840 -0.141 0.000 0.880 25 L CB -0.379 41.619 42.059 -0.102 0.000 1.033 25 L HN 0.150 nan 8.230 nan 0.000 0.450 26 L N 3.230 124.264 121.223 -0.316 0.000 2.477 26 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 26 L C -1.496 175.218 176.870 -0.259 0.000 1.157 26 L CA -1.551 53.071 54.840 -0.364 0.000 0.889 26 L CB 0.404 42.058 42.059 -0.675 0.000 1.158 26 L HN -0.043 nan 8.230 nan 0.000 0.473 27 P HA 0.166 nan 4.420 nan 0.000 0.267 27 P C -0.204 177.014 177.300 -0.137 0.000 1.209 27 P CA 0.029 63.049 63.100 -0.133 0.000 0.763 27 P CB 0.605 32.246 31.700 -0.098 0.000 0.816 28 E N 0.000 120.134 120.200 -0.110 0.000 2.725 28 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 28 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 28 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 28 E HN 0.000 nan 8.360 nan 0.000 0.440