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_B DATA FIRST_RESID 17 DATA SEQUENCE ETFSDLWKLL PEN 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 0.034 0.000 0.976 17 E CB 0.000 29.718 29.700 0.031 0.000 0.812 18 T N -0.638 113.948 114.554 0.053 0.000 2.913 18 T HA 0.501 4.872 4.350 0.035 0.000 0.287 18 T C 0.925 175.692 174.700 0.112 0.000 1.008 18 T CA 0.134 62.285 62.100 0.085 0.000 1.067 18 T CB 0.219 69.128 68.868 0.068 0.000 0.996 18 T HN 0.415 nan 8.240 nan 0.000 0.513 19 F N 3.199 123.176 119.950 0.046 0.000 2.091 19 F HA -0.134 4.406 4.527 0.020 0.000 0.299 19 F C 2.668 178.535 175.800 0.112 0.000 1.103 19 F CA 2.361 60.403 58.000 0.071 0.000 1.228 19 F CB -0.689 38.328 39.000 0.028 0.000 0.984 19 F HN 0.595 nan 8.300 nan 0.000 0.477 20 S N -0.087 115.606 115.700 -0.012 0.000 2.359 20 S HA -0.229 4.262 4.470 0.035 0.000 0.224 20 S C 1.881 176.431 174.600 -0.083 0.000 1.035 20 S CA 1.906 60.062 58.200 -0.072 0.000 1.018 20 S CB -0.662 62.572 63.200 0.057 0.000 0.876 20 S HN 0.538 nan 8.310 nan 0.000 0.448 21 D N 0.984 121.359 120.400 -0.042 0.000 2.117 21 D HA -0.012 4.649 4.640 0.035 0.000 0.198 21 D C 2.000 178.264 176.300 -0.060 0.000 0.982 21 D CA 0.914 54.895 54.000 -0.031 0.000 0.828 21 D CB -0.406 40.390 40.800 -0.007 0.000 0.967 21 D HN 0.390 nan 8.370 nan 0.000 0.464 22 L N -0.144 121.029 121.223 -0.084 0.000 2.056 22 L HA -0.115 4.246 4.340 0.035 0.000 0.207 22 L C 2.546 179.333 176.870 -0.139 0.000 1.078 22 L CA 0.874 55.660 54.840 -0.089 0.000 0.749 22 L CB -0.283 41.750 42.059 -0.042 0.000 0.901 22 L HN 0.229 nan 8.230 nan 0.000 0.433 23 W N 1.720 122.728 121.300 -0.487 0.000 2.363 23 W HA -0.288 4.381 4.660 0.015 0.000 0.296 23 W C 2.545 178.920 176.519 -0.239 0.000 1.212 23 W CA 2.356 59.420 57.345 -0.469 0.000 1.260 23 W CB 0.020 28.987 29.460 -0.821 0.000 1.131 23 W HN 0.145 nan 8.180 nan 0.000 0.530 24 K N 0.943 121.305 120.400 -0.063 0.000 2.209 24 K HA -0.143 4.199 4.320 0.035 0.000 0.204 24 K C 1.834 178.352 176.600 -0.136 0.000 1.048 24 K CA 1.711 57.956 56.287 -0.070 0.000 0.940 24 K CB -1.146 31.343 32.500 -0.018 0.000 0.729 24 K HN 0.439 nan 8.250 nan 0.000 0.451 25 L N 0.162 121.293 121.223 -0.154 0.000 2.478 25 L HA 0.155 4.516 4.340 0.035 0.000 0.223 25 L C 0.790 177.544 176.870 -0.194 0.000 1.140 25 L CA -0.201 54.554 54.840 -0.142 0.000 0.842 25 L CB -0.371 41.624 42.059 -0.107 0.000 0.953 25 L HN 0.253 nan 8.230 nan 0.000 0.452 26 L N 2.500 123.532 121.223 -0.318 0.000 2.513 26 L HA 0.091 4.452 4.340 0.035 0.000 0.272 26 L C -1.456 175.262 176.870 -0.253 0.000 1.187 26 L CA -1.124 53.500 54.840 -0.360 0.000 0.895 26 L CB 0.093 41.758 42.059 -0.656 0.000 1.147 26 L HN -0.001 nan 8.230 nan 0.000 0.483 27 P HA 0.316 nan 4.420 nan 0.000 0.297 27 P C -1.437 175.790 177.300 -0.122 0.000 1.307 27 P CA -0.684 62.339 63.100 -0.128 0.000 0.773 27 P CB 0.884 32.528 31.700 -0.094 0.000 1.265 28 E N 0.257 120.407 120.200 -0.083 0.000 2.460 28 E HA 0.368 4.739 4.350 0.035 0.000 0.249 28 E C -0.946 175.628 176.600 -0.044 0.000 0.962 28 E CA -0.723 55.639 56.400 -0.063 0.000 0.787 28 E CB 0.353 30.023 29.700 -0.051 0.000 1.341 28 E HN 0.311 nan 8.360 nan 0.000 0.407 29 N N 0.000 118.676 118.700 -0.040 0.000 0.000 29 N HA 0.000 4.761 4.740 0.035 0.000 0.000 29 N CA 0.000 53.023 53.050 -0.045 0.000 0.000 29 N CB 0.000 38.450 38.487 -0.061 0.000 0.000 29 N HN 0.000 nan 8.380 nan 0.000 0.000